KEGG   DRUG: Dactinomycin
Entry
D00214                      Drug                                   

Name
Dactinomycin (USP);
Actinomycin D (JP17);
Cosmegen (TN)
Product
  Generic
Formula
C62H86N12O16
Exact mass
1254.6285
Mol weight
1255.417
Structure
Simcomp
Sequence
0 4MHA  1 Thr  2 D-Val  3 Pro  4 Sar  5 Val
(Cyclization: 1-5, Dimer)
  Type
NRP
Source
Streptomyces parvullus [TAX:146923]
Remark
Same as: C06770
Therapeutic category: 4233
ATC code: L01DA01
Product: D00214<JP/US>
Efficacy
Antineoplastic
  Disease
Wilms tumor [DS:H02301]
Rhabdomyosarcoma [DS:H00037]
Ewings sarcoma [DS:H00035]
Testicular cancer [DS:H00023]
Solid malignancies [DS:H02421]
Target
RNA polymerase
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
map07046  Immunosuppressive agents
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DA Actinomycines
     L01DA01 Dactinomycin
      D00214  Dactinomycin (USP) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   423  Antibiotics
    4233  Actinomycin D
     D00214  Dactinomycin (USP); Actinomycin D (JP17)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00214  Actinomycin D
Other DBs
CAS: 50-76-0
PubChem: 7847281
ChEBI: 27666
ChEMBL: CHEMBL427947
DrugBank: DB00970
LigandBox: D00214
NIKKAJI: J3.209C
LinkDB
KCF data

ATOM        90
            1   C8y C    25.6418  -18.7249
            2   C8y C    25.6541  -17.4511
            3   N5x N    24.5349  -19.3619
            4   C8y C    26.7301  -19.3682
            5   O2x O    24.5473  -16.8017
            6   C8y C    26.7612  -16.8265
            7   C8y C    23.4279  -18.7188
            8   C8y C    27.8433  -18.7373
            9   C5a C    26.7240  -20.6481
            10  C8y C    23.4403  -17.4324
            11  C8y C    27.8619  -17.4696
            12  C1a C    26.7673  -15.5587
            13  C8y C    22.3395  -19.3558
            14  N1a N    28.9440  -19.3927
            15  N1b N    27.8248  -21.2974
            16  O5a O    25.6109  -21.2727
            17  C8y C    22.3395  -16.7956
            18  O5x O    28.9625  -16.8388
            19  C8x C    21.2326  -18.7188
            20  C5a C    22.3395  -20.6357
            21  C1y C    27.8124  -22.5714
            22  C8x C    21.2326  -17.4324
            23  C1a C    22.3395  -15.5216
            24  N1b N    21.2326  -21.2727
            25  O5a O    23.4403  -21.2666
            26  C5x C    26.6993  -23.2022
            27  C1y C    28.9132  -23.2206
            28  C1y C    21.2326  -22.5528
            29  N1x N    26.6540  -28.2854
            30  O5x O    25.6046  -22.5528
            31  O7x O    30.0263  -22.5899
            32  C1a C    28.9069  -24.4946
            33  C5x C    22.3395  -23.1835
            34  C1y C    20.1258  -23.1898
            35  C1y C    28.3999  -28.9841
            36  C7x C    31.1208  -23.2393
            37  N1x N    22.3334  -28.2235
            38  O5x O    23.4465  -22.5467
            39  O7x O    19.0311  -22.5591
            40  C1a C    20.1258  -24.4699
            41  C5x C    30.3416  -28.2667
            42  C1c C    28.3999  -30.2209
            43  C1y C    32.2339  -22.6147
            44  O6a O    31.1784  -24.5194
            45  C1y C    21.0286  -28.9285
            46  C7x C    17.9180  -23.1959
            47  N1y N    32.2524  -29.1139
            48  O5x O    30.3416  -26.9867
            49  C1a C    27.2868  -30.8579
            50  C1a C    29.5005  -30.8579
            51  N1y N    33.3347  -23.2578
            52  C1c C    32.1763  -21.3346
            53  C5x C    18.7715  -28.2854
            54  C1c C    21.0286  -30.2086
            55  C1y C    16.8112  -22.5652
            56  O6a O    17.9180  -24.4760
            57  C1y C    33.2913  -28.3718
            58  C1x C    32.6358  -30.3321
            59  C5x C    33.3223  -24.5317
            60  C1a C    34.4478  -22.6270
            61  C1a C    33.3655  -20.7099
            62  C1a C    31.1516  -20.6852
            63  N1y N    16.7493  -29.0583
            64  O5x O    18.7715  -26.9929
            65  C1a C    19.9217  -30.8456
            66  C1a C    22.1354  -30.8456
            67  N1y N    15.7104  -23.2022
            68  C1c C    16.8049  -21.2851
            69  C1x C    34.3178  -29.1326
            70  C5x C    33.3036  -27.0856
            71  C1x C    33.9098  -30.3445
            72  C1x C    34.4231  -25.1809
            73  O5x O    32.2153  -25.1625
            74  C1y C    15.7165  -28.3162
            75  C1x C    16.3598  -30.2765
            76  C5x C    15.6465  -24.4822
            77  C1a C    14.6034  -22.5714
            78  C1a C    17.9180  -20.6481
            79  C1a C    15.7041  -20.6481
            80  N1y N    34.4168  -26.4673
            81  O5x O    32.2092  -26.4426
            82  C1x C    14.6776  -29.0583
            83  C5x C    15.7165  -27.0361
            84  C1x C    15.0797  -30.2765
            85  C1x C    14.6034  -25.1192
            86  O5x O    16.8112  -25.1130
            87  C1a C    35.5238  -27.1165
            88  N1y N    14.6096  -26.3992
            89  O5x O    16.8112  -26.3931
            90  C1a C    13.5089  -27.0424
BOND        96
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   10  17 2
            17   11  18 2
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 2
            30   27  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1
            34   29  35 1
            35   31  36 1
            36   33  37 1
            37   33  38 2
            38   34  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 1
            42   36  43 1
            43   36  44 2
            44   37  45 1
            45   39  46 1
            46   41  47 1
            47   41  48 2
            48   42  49 1
            49   42  50 1
            50   43  51 1
            51   43  52 1
            52   45  53 1
            53   45  54 1
            54   46  55 1
            55   46  56 2
            56   47  57 1
            57   47  58 1
            58   51  59 1
            59   51  60 1
            60   52  61 1
            61   52  62 1
            62   53  63 1
            63   53  64 2
            64   54  65 1
            65   54  66 1
            66   55  67 1
            67   55  68 1
            68   57  69 1
            69   57  70 1
            70   58  71 1
            71   59  72 1
            72   59  73 2
            73   63  74 1
            74   63  75 1
            75   67  76 1
            76   67  77 1
            77   68  78 1
            78   68  79 1
            79   70  80 1
            80   70  81 2
            81   74  82 1
            82   74  83 1
            83   75  84 1
            84   76  85 1
            85   76  86 2
            86   80  87 1
            87   83  88 1
            88   83  89 2
            89   88  90 1
            90    7  10 1
            91    8  11 1
            92   19  22 2
            93   69  71 1
            94   72  80 1
            95   82  84 1
            96   85  88 1

» Japanese version   » Back

KEGG   DRUG: Amitriptyline
Entry
D07448                      Drug                                   

Name
Amitriptyline (INN);
Laroxyl (TN)
Formula
C20H23N
Exact mass
277.1831
Mol weight
277.4033
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01730  Non-selective monoamine reuptake inhibitor
 DG01728  Tricyclic antidepressant
Metabolizing enzyme substrate
 DG01892  CYP1A2 substrate
 DG01639  CYP2C19 substrate
 DG01644  CYP2D6 substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C06824
ATC code: N06AA09
Chemical structure group: DG00934
Product (DG00934): D00809<JP/US>
Efficacy
Antidepressant
Target
SLC6A4 (HTT) [HSA:6532] [KO:K05037]
SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
  Pathway
hsa04721  Synaptic vesicle cycle
hsa04726  Serotonergic synapse
Metabolism
Enzyme: CYP2D6 [HSA:1565]; CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]
Interaction
Structure map
map07027  Antidepressants
map07048  Antimigraines
map07234  Neurotransmitter transporter inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N06 PSYCHOANALEPTICS
   N06A ANTIDEPRESSANTS
    N06AA Non-selective monoamine reuptake inhibitors
     N06AA09 Amitriptyline
      D07448  Amitriptyline (INN)
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC6
    SLC6A2 (NAT1)
     D07448  Amitriptyline (INN)
    SLC6A4 (HTT)
     D07448  Amitriptyline (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07448
Other DBs
CAS: 50-48-6
PubChem: 51091779
ChEBI: 2666
ChEMBL: CHEMBL629
DrugBank: DB00321
PDB-CCD: TP0[PDBj]
LigandBox: D07448
NIKKAJI: J4.103C
LinkDB
KCF data

ATOM        21
            1   C1x C    21.9800  -21.2100
            2   C8y C    21.1400  -20.0900
            3   C8y C    21.4200  -18.6900
            4   C2y C    22.6800  -18.1300
            5   C1x C    23.3800  -21.2100
            6   C8y C    23.9400  -18.7600
            7   C8y C    24.2900  -20.1600
            8   C8x C    20.4400  -17.7100
            9   C8x C    19.1100  -18.1300
            10  C8x C    18.7600  -19.4600
            11  C8x C    19.7400  -20.4400
            12  C8x C    25.6200  -20.5800
            13  C8x C    26.6700  -19.6000
            14  C8x C    26.3200  -18.2700
            15  C8x C    24.9900  -17.8500
            16  C2b C    22.6800  -16.7300
            17  C1b C    23.8700  -16.1000
            18  C1b C    25.0600  -16.8000
            19  N1c N    26.3200  -16.1000
            20  C1a C    27.5100  -16.8000
            21  C1a C    26.3200  -14.7000
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1

» Japanese version   » Back

KEGG   DRUG: Cerivastatin
Entry
D07661                      Drug                                   

Name
Cerivastatin (INN)
Formula
C26H34FNO5
Exact mass
459.2421
Mol weight
459.5503
Structure
Simcomp
Class
Cardiovascular agent
 DG01660  HMG-CoA reductase inhibitor
 DG01946  Hypolipidemic agent
  DG01660  HMG-CoA reductase inhibitor
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C07966
ATC code: C10AA06
Chemical structure group: DG00356
Efficacy
Antihyperlipidemic, HMG-CoA reductase inhibitor
Target
HMGCR [HSA:3156] [KO:K00021]
  Pathway
hsa00900  Terpenoid backbone biosynthesis
Metabolism
Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
Interaction
Structure map
map07024  HMG-CoA reductase inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C10 LIPID MODIFYING AGENTS
   C10A LIPID MODIFYING AGENTS, PLAIN
    C10AA HMG CoA reductase inhibitors
     C10AA06 Cerivastatin
      D07661  Cerivastatin (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D07661  Cerivastatin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07661
Other DBs
CAS: 145599-86-6
PubChem: 51091965
ChEBI: 3558
ChEMBL: CHEMBL1477
DrugBank: DB00439
LigandBox: D07661
NIKKAJI: J934.489F
LinkDB
KCF data

ATOM        33
            1   C8y C    21.7700  -17.8500
            2   C8y C    21.7700  -19.3200
            3   C8y C    20.5100  -17.2200
            4   C8y C    22.9600  -17.1500
            5   C8y C    20.5100  -20.0200
            6   C2b C    22.9600  -19.9500
            7   C8y C    19.3200  -17.9200
            8   C1b C    20.5100  -15.7500
            9   C8x C    24.1500  -17.8500
            10  C8x C    22.9600  -15.7500
            11  N5x N    19.3200  -19.3200
            12  C1c C    20.5100  -21.4200
            13  C2b C    24.1500  -19.2500
            14  C1c C    18.1300  -17.2200
            15  O2a O    19.3200  -15.1200
            16  C8x C    25.3400  -17.1500
            17  C8x C    24.1500  -15.0500
            18  C1a C    19.3200  -22.1200
            19  C1a C    21.7700  -22.1200
            20  C1c C    25.3400  -19.9500
            21  C1a C    18.1300  -15.7500
            22  C1a C    16.8700  -17.9200
            23  C1a C    19.3200  -13.7200
            24  C8y C    25.3400  -15.7500
            25  C1b C    26.6000  -19.2500
            26  O1a O    25.3400  -21.3500
            27  X   F    26.6000  -15.0500
            28  C1c C    27.7900  -19.9500
            29  C1b C    28.9800  -19.2500
            30  O1a O    27.7900  -21.3500
            31  C6a C    30.2400  -19.9500
            32  O6a O    30.2400  -21.3500
            33  O6a O    31.4300  -19.2500
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   15  23 1
            23   16  24 2
            24   20  25 1
            25   20  26 1 #Down
            26   24  27 1
            27   25  28 1
            28   28  29 1
            29   28  30 1 #Down
            30   29  31 1
            31   31  32 2
            32   31  33 1
            33    7  11 2
            34   17  24 1

» Japanese version   » Back

KEGG   DRUG: Colchicine
Entry
D00570                      Drug                                   

Name
Colchicine (JP17/USP);
Colchicine (TN)
Product
  Generic
Formula
C22H25NO6
Exact mass
399.1682
Mol weight
399.437
Structure
Simcomp
Source
Colchicum autumnale [TAX:45005]
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
Same as: C07592
Therapeutic category: 3941
ATC code: M04AC01
Product: D00570<JP/US>
Product (mixture): D11574<US>
Efficacy
Gout suppressant, Leukocyte (neutrophil) migration inhibitor, Tubulin polymerization inhibitor
  Disease
Gout flares [DS:H01532]
Familial mediterranean fever [DS:H00288]
Target
  Pathway
hsa04145  Phagosome
hsa04540  Gap junction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M04 ANTIGOUT PREPARATIONS
   M04A ANTIGOUT PREPARATIONS
    M04AC Preparations with no effect on uric acid metabolism
     M04AC01 Colchicine
      D00570  Colchicine (JP17/USP) <JP/US>
USP drug classification [BR:br08302]
 Antigout Agents
  Colchicine
   D00570  Colchicine (JP17/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   394  Gout preparations
    3941  Colchicines
     D00570  Colchicine (JP17/USP)
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D00570  Colchicine (JP17/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00570  Colchicine
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00570
 Drug transporters
  D00570
Other DBs
CAS: 64-86-8
PubChem: 7847636
ChEBI: 27882
ChEMBL: CHEMBL107
DrugBank: DB01394
PDB-CCD: LOC[PDBj]
LigandBox: D00570
NIKKAJI: J9.267C
LinkDB
KCF data

ATOM        29
            1   C1x C    24.2475  -17.8137
            2   C8y C    23.4044  -16.6895
            3   C8y C    23.7557  -15.3545
            4   C1x C    25.6528  -17.8137
            5   C2y C    26.2852  -15.4247
            6   C1y C    26.5662  -16.7597
            7   C8y C    22.7018  -14.3708
            8   C8y C    21.3668  -14.7924
            9   C8y C    21.0155  -16.1274
            10  C8x C    22.0695  -17.1111
            11  O2a O    22.9829  -12.9655
            12  O2a O    20.3832  -13.8087
            13  O2a O    19.6805  -16.5489
            14  C2y C    25.0493  -14.7557
            15  C2x C    24.7813  -13.3322
            16  C2x C    25.7259  -12.3957
            17  C2y C    27.1392  -12.3715
            18  C5x C    27.9503  -13.5297
            19  C2x C    27.5618  -14.8375
            20  C1a C    18.6440  -15.6000
            21  C1a C    20.7468  -12.4513
            22  C1a C    24.3140  -12.5152
            23  O5x O    29.3583  -13.5117
            24  O2a O    27.7924  -11.1650
            25  C1a C    29.1660  -11.1268
            26  N1b N    27.9266  -17.1119
            27  C5a C    29.1058  -16.3874
            28  C1a C    30.3325  -17.0465
            29  O5a O    29.1329  -14.9842
BOND        31
            1     1   4 1
            2     2   3 1
            3     4   6 1
            4     1   2 1
            5     5   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    2  10 2
            11    7  11 1
            12    8  12 1
            13    9  13 1
            14   16  17 2
            15   17  18 1
            16   15  16 1
            17    5  19 2
            18   14  15 2
            19   18  19 1
            20    3  14 1
            21   14   5 1
            22   13  20 1
            23   12  21 1
            24   11  22 1
            25   18  23 2
            26   17  24 1
            27   24  25 1
            28    6  26 1 #Up
            29   26  27 1
            30   27  28 1
            31   27  29 2

» Japanese version   » Back

KEGG   DRUG: Cyclosporine
Entry
D00184                      Drug                                   

Name
Cyclosporine (USP);
Ciclosporin (JP17);
Gengraf (TN);
Neoral (TN);
Restasis (TN);
Sandimmune (TN)
Product
  Generic
Formula
C62H111N11O12
Exact mass
1201.8414
Mol weight
1202.6112
Structure
Simcomp
Sequence
0 D-Ala  1 Leu  2 Leu  3 Val  4 Thr  5 Abu  6 Sar  7 Leu  8 Val
9 Leu  10 Ala  (Cyclization: 0-10)
  Type
NRP
Source
Cylindrocarpon lucidum [TAX:301100], Tolypocladium inflatum [TAX:29910]
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01522  CYP3A4 inhibitor
Transporter inhibitor
 DG01622  ABCB1 (P-GP) inhibitor
Remark
Same as: C05086
Therapeutic category: 1319 3999
ATC code: L04AD01 S01XA18
Product: D00184<JP/US>
Efficacy
Immunosuppressant, Calcineurin inhibitor
  Disease
Keratoconjunctivitis sicca [DS:H01641]
Organ rejection in kidney, liver, and heart allogeneic transplants [DS:H00083]
Rheumatoid arthritis [DS:H00630]
Psoriasis [DS:H01656]
Comment
Complex Ciclosporin and cyclophilin inhibit calcineurin.
Target
PPP3C/PPP3R/CHP [HSA:5530 5532 5533 5534 5535 11261 63928] [KO:K04348 K06268 K17610 K17611]
  Pathway
hsa04010  MAPK signaling pathway
hsa04218  Cellular senescence
hsa04380  Osteoclast differentiation
hsa04650  Natural killer cell mediated cytotoxicity
hsa04658  Th1 and Th2 cell differentiation
hsa04659  Th17 cell differentiation
hsa04660  T cell receptor signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Transporter inhibition: ABCB1 [HSA:5243]
Structure map
map07046  Immunosuppressive agents
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AD Calcineurin inhibitors
     L04AD01 Ciclosporin
      D00184  Cyclosporine (USP) <JP/US>
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01X OTHER OPHTHALMOLOGICALS
    S01XA Other ophthalmologicals
     S01XA18 Ciclosporin
      D00184  Cyclosporine (USP) <JP/US>
USP drug classification [BR:br08302]
 Immunological Agents
  Immunosuppressants
   Calcineurin Inhibitors
    Cyclosporine
     D00184  Cyclosporine (USP)
 Ophthalmic Agents
  Ophthalmic Agents, Other
   Ophthalmic Calcineurin Inhibitor
    Cyclosporine
     D00184  Cyclosporine (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  13  Agents affecting sensory organs
   131  Ophthalmic agents
    1319  Others
     D00184  Cyclosporine (USP); Ciclosporin (JP17)
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D00184  Cyclosporine (USP); Ciclosporin (JP17)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Phosphatases
    PPP3C/PPP3R/CHP
     D00184  Cyclosporine (USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00184  Ciclosporin
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00184
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00184
 Drug transporters
  D00184
Other DBs
CAS: 59865-13-3
PubChem: 7847252
ChEBI: 4031
ChEMBL: CHEMBL386389
DrugBank: DB00091
LigandBox: D00184
NIKKAJI: J34.321H
LinkDB
KCF data

ATOM        85
            1   C1c C    28.1636  -12.7243
            2   N1c N    27.0718  -13.3558
            3   C5a C    29.2552  -13.3558
            4   C1c C    28.1636  -11.4670
            5   C5a C    25.9801  -12.7243
            6   C1a C    27.0718  -14.6131
            7   N1b N    30.3469  -12.7243
            8   O5a O    29.2552  -14.6131
            9   C1c C    29.2552  -10.8353
            10  O1a O    27.0718  -10.8353
            11  C1c C    24.8884  -13.3558
            12  O5a O    25.9801  -11.4670
            13  C1c C    31.4386  -13.3558
            14  C1a C    30.3469  -11.4670
            15  N1c N    23.7969  -12.7243
            16  C1c C    24.9524  -15.0494
            17  C5a C    32.5303  -12.7243
            18  C1b C    31.4386  -14.6131
            19  C5a C    22.7052  -13.3558
            20  C1a C    23.7969  -11.4670
            21  C1a C    23.8607  -15.6811
            22  C1a C    26.0440  -15.6811
            23  N1c N    33.6219  -13.3558
            24  O5a O    32.5303  -11.4670
            25  C1c C    21.6136  -12.7243
            26  O5a O    22.7052  -14.6131
            27  C1b C    33.6219  -14.6131
            28  C1a C    34.7137  -12.7243
            29  N1c N    20.5219  -13.3558
            30  C1b C    21.6136  -11.4670
            31  C5a C    34.7137  -15.2449
            32  C5a C    20.5219  -16.7532
            33  C1a C    19.2584  -13.3558
            34  C1c C    20.5219  -10.8353
            35  N1c N    34.7075  -16.8653
            36  O5a O    35.8054  -14.6131
            37  C1c C    19.4302  -18.5750
            38  C1a C    20.5219   -9.5720
            39  C1a C    19.4302  -11.4670
            40  C1c C    34.7137  -19.8322
            41  C1a C    35.9525  -16.8677
            42  N1c N    19.4302  -19.8322
            43  C1b C    18.3385  -17.9432
            44  C5a C    33.6219  -20.4640
            45  C1b C    35.8054  -20.4640
            46  C5a C    20.5219  -20.4640
            47  C1a C    18.3385  -20.4640
            48  C1c C    17.2468  -18.5750
            49  N1b N    32.5303  -19.8322
            50  O5a O    33.6219  -21.7213
            51  C1c C    36.8971  -19.8322
            52  C1c C    21.6136  -19.8322
            53  O5a O    20.5219  -21.7213
            54  C1a C    16.1552  -17.9432
            55  C1c C    31.4386  -20.4640
            56  C1a C    37.9888  -20.4640
            57  C1a C    36.8971  -18.5750
            58  N1b N    22.7052  -20.4640
            59  C1a C    21.6136  -18.6450
            60  C5a C    30.3469  -19.8322
            61  C1c C    31.4631  -22.1013
            62  C5a C    23.7969  -19.8322
            63  N1c N    29.2552  -20.4640
            64  O5a O    30.3469  -18.5750
            65  C1a C    30.2978  -23.0643
            66  C1a C    32.5731  -22.9662
            67  C1c C    24.8884  -20.4640
            68  O5a O    23.7969  -18.5750
            69  C1c C    28.1636  -19.8322
            70  C1a C    29.2552  -21.7213
            71  N1b N    25.9801  -19.8322
            72  C1a C    24.8884  -21.7213
            73  C5a C    27.0718  -20.4640
            74  C1b C    28.1636  -17.4739
            75  O5a O    27.0718  -21.7213
            76  C1c C    29.2552  -16.8421
            77  C1a C    29.2492  -15.5788
            78  C1a C    30.3469  -17.4678
            79  C1a C    32.6521  -15.3129
            80  C1a C    17.2463  -19.9498
            81  O5a O    21.7154  -17.4420
            82  C1b C    29.2552   -9.4500
            83  C2b C    30.4713   -8.7480
            84  C2b C    31.6685   -9.4394
            85  C1a C    32.8550   -8.7544
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   19  26 2
            26   23  27 1
            27   23  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   34  38 1
            37   34  39 1
            38   35  40 1
            39   35  41 1
            40   37  42 1
            41   37  43 1
            42   40  44 1
            43   40  45 1
            44   42  46 1
            45   42  47 1
            46   43  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1
            50   46  52 1
            51   46  53 2
            52   48  54 1
            53   49  55 1
            54   51  56 1
            55   51  57 1
            56   52  58 1
            57   52  59 1
            58   55  60 1
            59   55  61 1
            60   58  62 1
            61   60  63 1
            62   60  64 2
            63   61  65 1
            64   61  66 1
            65   62  67 1
            66   62  68 2
            67   63  69 1
            68   63  70 1
            69   67  71 1
            70   67  72 1
            71   69  73 1
            72   69  74 1
            73   73  75 2
            74   74  76 1
            75   76  77 1
            76   76  78 1
            77   71  73 1
            78   18  79 1
            79   48  80 1
            80   32  81 2
            81   37  32 1
            82    9  82 1
            83   82  83 1
            84   83  84 2
            85   84  85 1

» Japanese version   » Back

KEGG   DRUG: Daunorubicin
Entry
D07776                      Drug                                   

Name
Daunorubicin (INN);
DM;
DaunoXome (TN)
Formula
C27H29NO10
Exact mass
527.1791
Mol weight
527.5199
Structure
Simcomp
Source
Streptomyces peucetius [TAX:1950], Streptomyces coeruleorubidus [TAX:116188]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
Same as: C01907
ATC code: L01DB02
Chemical structure group: DG00697
Product (DG00697): D01264<JP/US>
Product (mixture): D11390<US>
Efficacy
Antibiotic, Antineoplastic, Topoisomerase II inhibitor
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Biosynthesis
map01057  Biosynthesis of type II polyketide products
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DB Anthracyclines and related substances
     L01DB02 Daunorubicin
      D07776  Daunorubicin (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D07776  Daunorubicin (INN)
Other DBs
CAS: 20830-81-3
PubChem: 96024474
ChEBI: 41977
ChEMBL: CHEMBL178 CHEMBL9659
DrugBank: DB00694
PDB-CCD: DM1[PDBj]
LigandBox: D07776
NIKKAJI: J3.149F
LinkDB
KCF data

ATOM        38
            1   C8y C    24.1500  -14.0000
            2   C8y C    24.1500  -15.4000
            3   C8y C    22.9600  -13.3000
            4   C1x C    25.3400  -13.3000
            5   C1y C    25.4100  -16.1000
            6   C8y C    22.9600  -16.1000
            7   C8y C    21.7700  -14.0000
            8   O1a O    22.9600  -11.9700
            9   C1z C    26.6700  -13.9300
            10  C1x C    26.6700  -15.4000
            11  O2a O    25.4800  -17.8500
            12  C8y C    21.7700  -15.4000
            13  O1a O    22.9600  -17.4300
            14  C5x C    20.5800  -13.3700
            15  C1y C    27.1600  -18.7600
            16  C5x C    20.5800  -16.1000
            17  C8y C    19.3900  -14.0700
            18  O5x O    20.5800  -11.9700
            19  C1x C    27.1600  -20.1600
            20  O2x O    28.3500  -18.1300
            21  C8y C    19.3900  -15.4000
            22  O5x O    20.5800  -17.4300
            23  C8x C    18.2000  -13.3700
            24  C1y C    28.3500  -20.7900
            25  C1y C    29.4700  -18.7600
            26  C8y C    18.2000  -16.1000
            27  C8x C    17.0100  -14.0700
            28  C1y C    29.4700  -20.1600
            29  N1a N    28.3500  -22.1900
            30  C1a C    30.7300  -18.1300
            31  C8x C    17.0100  -15.4000
            32  O2a O    18.2000  -17.4300
            33  O1a O    30.7300  -20.7900
            34  C1a C    17.0100  -18.1300
            35  C5a C    27.8600  -13.2300
            36  C1a C    29.1200  -13.8600
            37  O5a O    27.8600  -11.7600
            38  O1a O    27.9300  -14.6300
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14   15  11 1 #Down
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   25  30 1 #Up
            30   26  31 1
            31   26  32 1
            32   28  33 1 #Up
            33   32  34 1
            34    7  12 2
            35    9  10 1
            36   17  21 1
            37   25  28 1
            38   27  31 2
            39    9  35 1 #Up
            40   35  36 1
            41   35  37 2
            42    9  38 1 #Down

» Japanese version   » Back

KEGG   DRUG: Digoxin
Entry
D00298                      Drug                                   

Name
Digoxin (JP17/USP);
Lanoxicaps (TN);
Lanoxin (TN)
Product
  Generic
DIGOXIN (A-S Medication Solutions), DIGOXIN (A-S Medication Solutions), DIGOXIN (A-S Medication Solutions), DIGOXIN (Amneal Pharmaceuticals NY LLC), DIGOXIN (Amneal Pharmaceuticals of New York LLC), DIGOXIN (Bryant Ranch Prepack), DIGOXIN (Bryant Ranch Prepack), DIGOXIN (Bryant Ranch Prepack), DIGOXIN (Cardinal Health), DIGOXIN (Cardinal Health), DIGOXIN (Clinical Solutions Wholesale), DIGOXIN (General Injectables and Vaccines), DIGOXIN (Golden State Medical Supply), DIGOXIN (Golden State Medical Supply), DIGOXIN (HF Acquisition Co LLC), DIGOXIN (Hikma Pharmaceuticals USA), DIGOXIN (Jerome Stevens Pharmaceuticals), DIGOX (Lake Erie Medical DBA Quality Care Products LLC), DIGOX (Lannett Company), DIGOXIN (Major Pharmaceuticals), DIGOXIN (Major Pharmaceuticals), DIGITEK (Mylan Institutional), DIGITEK (Mylan Pharmaceuticals), DIGOXIN (NCS HealthCare of KY), DIGOXIN (Northstar Rx LLC), DIGOXIN (NuCare Pharmaceuticals), DIGOXIN (NuCare Pharmaceuticals), DIGOXIN (NuCare Pharmaceuticals), DIGOXIN (Par Pharmaceutical), DIGOX (Proficient Rx LP), DIGOXIN (REMEDYREPACK), DIGOXIN (REMEDYREPACK), DIGOXIN (Sandoz), DIGOXIN (Sun Pharmaceutical Industries), DIGOXIN (Unit Dose Services), DIGOXIN (VistaPharm), DIGOXIN (West-Ward Pharmaceuticals Corp.), DIGOXIN (West-Ward Pharmaceuticals Corp.)
Formula
C41H64O14
Exact mass
780.4296
Mol weight
780.9385
Structure
Simcomp
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
 DG01653  Antiarrhythmics
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
Same as: C06956
Therapeutic category: 2113
ATC code: C01AA05
Product: D00298<JP/US>
Efficacy
Cardiotonic
Comment
Digitalis glycoside
Target
ATP1A [HSA:476 477 478 480] [KO:K01539]
  Pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
Metabolism
Transporter: ABCB1 [HSA:5243]
Interaction
Structure map
map07233  Ion transporter inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01A CARDIAC GLYCOSIDES
    C01AA Digitalis glycosides
     C01AA05 Digoxin
      D00298  Digoxin (JP17/USP) <JP/US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Antiarrhythmics
   Vaughn Williams-Class V
    Digoxin
     D00298  Digoxin (JP17/USP)
  Cardiovascular Agents, Other
   Digoxin
    D00298  Digoxin (JP17/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   211  Cardiotonics
    2113  Digitalis
     D00298  Digoxin (JP17/USP)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D00298  Digoxin (JP17/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00298  Digoxin
  D00298  Digoxin tablets
  D00298  Digoxin injection
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D00298
Other DBs
CAS: 20830-75-5
PubChem: 7847364
ChEBI: 4551
ChEMBL: CHEMBL1751 CHEMBL3039191
DrugBank: DB00390
PDB-CCD: DGX[PDBj]
LigandBox: D00298
NIKKAJI: J4.082G
LinkDB
KCF data

ATOM        55
            1   O2a O    19.8800  -19.5300
            2   C1y C    21.0700  -18.7600
            3   C1x C    22.2600  -19.4600
            4   C1y C    23.4500  -18.7600
            5   C1z C    23.4500  -17.3600
            6   C1x C    22.2600  -16.6600
            7   C1x C    21.0700  -17.3600
            8   C1x C    24.7100  -19.4600
            9   C1x C    25.9000  -18.7600
            10  C1y C    25.9000  -17.3600
            11  C1y C    24.7100  -16.6600
            12  C1z C    27.0900  -16.6600
            13  C1z C    27.0900  -15.2600
            14  C1y C    25.9000  -14.5600
            15  C1x C    24.7100  -15.2600
            16  C1a C    27.0900  -13.8600
            17  O1a O    27.0900  -18.0600
            18  C1a C    23.4500  -15.9600
            19  C1y C    18.6200  -18.9000
            20  O2x O    18.6200  -17.5000
            21  C1y C    17.3600  -16.8000
            22  C1y C    16.1700  -17.5000
            23  C1y C    16.1700  -18.9000
            24  C1x C    17.3600  -19.6000
            25  O2a O    14.9800  -16.8000
            26  C1y C    13.7900  -17.5000
            27  O2x O    13.7900  -18.9000
            28  O1a O    14.9800  -19.6000
            29  C1x C    12.5300  -16.8000
            30  C1y C    11.3400  -17.5000
            31  C1y C    11.3400  -18.9000
            32  C1y C    12.5300  -19.6000
            33  O1a O    10.1500  -16.8000
            34  O2x O     8.8900  -17.5000
            35  C1y C     8.8900  -18.9000
            36  O2a O    10.1500  -19.6000
            37  C1y C     7.7000  -16.8000
            38  C1y C     6.5100  -17.5000
            39  C1y C     6.5100  -18.9000
            40  C1x C     7.7000  -19.6000
            41  O1a O     5.2500  -16.8000
            42  O1a O     5.2500  -19.6000
            43  C1a C    17.3600  -15.4000
            44  C1a C    12.5300  -21.0000
            45  C1a C     7.7000  -15.4000
            46  O1a O    25.9000  -13.1600
            47  C1x C    29.5400  -16.6600
            48  C1x C    29.5400  -15.2600
            49  C1y C    28.2800  -14.5600
            50  C2y C    28.2800  -13.1600
            51  C2x C    29.7500  -13.1600
            52  C7x C    30.1700  -11.8300
            53  O7x O    29.0500  -10.9900
            54  C1x C    27.9300  -11.7600
            55  O6a O    31.5000  -11.4100
BOND        62
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   13  16 1 #Up
            19   12  17 1 #Up
            20    5  18 1 #Up
            21   19   1 1 #Up
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1 #Down
            29   26  25 1 #Down
            30   26  27 1
            31   23  28 1 #Down
            32   26  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
            37   30  33 1 #Up
            38   34  35 1
            39   35  36 1 #Up
            40   31  36 1 #Up
            41   34  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   35  40 1
            46   38  41 1 #Down
            47   39  42 1 #Down
            48   21  43 1 #Up
            49   32  44 1 #Down
            50   37  45 1 #Up
            51   14  46 1 #Up
            52   12  47 1
            53   47  48 1
            54   48  49 1
            55   13  49 1
            56   49  50 1 #Up
            57   50  51 2
            58   51  52 1
            59   52  53 1
            60   53  54 1
            61   52  55 2
            62   50  54 1

» Japanese version   » Back

KEGG   DRUG: Diltiazem
Entry
D07845                      Drug                                   

Name
Diltiazem (INN);
Surazem (TN)
Formula
C22H26N2O4S
Exact mass
414.1613
Mol weight
414.5178
Structure
Simcomp
Class
Cardiovascular agent
 DG01653  Antiarrhythmics
Other
 DG01575  Calcium channel blocker
  DG01496  Calcium channel L type blocker
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C06958
ATC code: C05AE03 C08DB01
Chemical structure group: DG00331
Product (DG00331): D00616<JP/US>
Efficacy
Antiarrhythmic, Antihypertensive, Vasodilator (coronary), Calcium channel blocker
Comment
Benzothiazepine derivative
Target
CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
  Pathway
hsa04024  cAMP signaling pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07036  Calcium channel blocking drugs
map07037  Antiarrhythmic drugs
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C05 VASOPROTECTIVES
   C05A AGENTS FOR TREATMENT OF HEMORRHOIDS AND ANAL FISSURES FOR TOPICAL USE
    C05AE Muscle relaxants
     C05AE03 Diltiazem
      D07845  Diltiazem (INN)
  C08 CALCIUM CHANNEL BLOCKERS
   C08D SELECTIVE CALCIUM CHANNEL BLOCKERS WITH DIRECT CARDIAC EFFECTS
    C08DB Benzothiazepine derivatives
     C08DB01 Diltiazem
      D07845  Diltiazem (INN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Calcium channels
    CACNA1-L
     D07845  Diltiazem (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07845
Other DBs
CAS: 42399-41-7
PubChem: 96024542
ChEBI: 101278
ChEMBL: CHEMBL1333019 CHEMBL23
DrugBank: DB00343
PDB-CCD: C9F[PDBj]
LigandBox: D07845
NIKKAJI: J16.566B
LinkDB
KCF data

ATOM        29
            1   C5x C    24.5700  -18.9700
            2   C1y C    23.7300  -17.8500
            3   C1y C    24.0800  -16.4500
            4   S2x S    25.3400  -15.8900
            5   N1y N    25.9700  -18.9000
            6   C8y C    26.6000  -16.5200
            7   C8y C    26.8800  -17.9200
            8   C8x C    28.2100  -18.3400
            9   C8x C    29.2600  -17.4300
            10  C8x C    28.9800  -16.0300
            11  C8x C    27.6500  -15.6100
            12  O5x O    23.8700  -20.1600
            13  C1b C    26.6700  -20.1600
            14  C8y C    23.0300  -15.5400
            15  C8x C    23.0300  -14.0700
            16  C8x C    21.8400  -13.3700
            17  C8y C    20.6500  -14.0700
            18  C8x C    20.6500  -15.5400
            19  C8x C    21.8400  -16.2400
            20  O2a O    19.3900  -13.4400
            21  C1a C    18.2000  -14.0700
            22  O7a O    22.3300  -18.1300
            23  C7a C    21.9100  -19.4600
            24  C1a C    20.5100  -19.7400
            25  O6a O    22.8200  -20.5100
            26  C1b C    28.0700  -20.0900
            27  N1c N    28.7700  -21.2800
            28  C1a C    30.1700  -21.3500
            29  C1a C    28.0000  -22.5400
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 2
            14    5  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    3  14 1 #Down
            22   17  20 1
            23   20  21 1
            24    2  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   13  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1

» Japanese version   » Back

KEGG   DRUG: Docetaxel
Entry
D07866                      Drug                                   

Name
Docetaxel (JAN/INN);
Docetaxel (TN);
Taxotere (TN)
Product
  Generic
Formula
C43H53NO14
Exact mass
807.3466
Mol weight
807.8792
Structure
Simcomp
Source
Taxus baccata [TAX:25629]
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C11231
Therapeutic category: 4240
ATC code: L01CD02
Chemical structure group: DG00694
Product (DG00694): D07866<JP/US> D02165<JP/US>
Efficacy
Antineoplastic, Tubulin depolymerization inhibitor
  Disease
Breast cancer [DS:H00031]
Non-small cell lung cancer [DS:H00014]
Prostate cancer [DS:H00024]
Gastric adenocarcinoma [DS:H00018]
Head and neck cancer [DS:H02420]
Comment
Taxane derivative
Target
  Pathway
hsa04540  Gap junction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CD Taxanes
     L01CD02 Docetaxel
      D07866  Docetaxel (JAN/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D07866  Docetaxel (JAN/INN)
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D07866  Docetaxel (JAN/INN) <JP/US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D07866
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07866
Other DBs
CAS: 114977-28-5
PubChem: 96024562
ChEBI: 4672
ChEMBL: CHEMBL186069 CHEMBL355805 CHEMBL92
DrugBank: DB01248
PDB-CCD: TXL[PDBj]
LigandBox: D07866
NIKKAJI: J314.049K
LinkDB
KCF data

ATOM        58
            1   C1y C    29.3300  -16.3100
            2   C1z C    30.4500  -16.9400
            3   C1y C    28.5600  -17.1500
            4   C1z C    29.3300  -14.9800
            5   C1y C    31.5700  -16.3100
            6   C1x C    31.6400  -17.6400
            7   O7a O    30.4500  -19.1800
            8   C1z C    26.1100  -17.1500
            9   O7a O    28.5600  -19.4600
            10  C5x C    27.7200  -13.9300
            11  C1y C    30.4500  -14.3500
            12  C1a C    29.0500  -13.7200
            13  O2x O    32.6200  -17.0100
            14  C1x C    31.5700  -14.9800
            15  C7a C    31.6400  -19.8800
            16  C1z C    26.1100  -15.8200
            17  C1x C    24.9900  -17.7800
            18  O1a O    26.1100  -18.3400
            19  C7a C    27.4400  -20.0900
            20  C1y C    24.9900  -13.9300
            21  O5x O    27.7200  -12.5300
            22  O1a O    30.4500  -13.0900
            23  C1a C    32.8300  -19.1800
            24  O6a O    31.6400  -21.2800
            25  C2y C    24.9900  -15.1900
            26  C1a C    27.1600  -14.8400
            27  C1a C    27.1600  -16.3100
            28  C1y C    23.8700  -17.1500
            29  C8y C    27.4400  -21.3500
            30  O6a O    26.3900  -19.3900
            31  O1a O    23.9400  -13.3000
            32  C2y C    23.8700  -15.8200
            33  O7a O    22.4700  -17.8500
            34  C1a C    22.8200  -14.9100
            35  C7a C    21.2800  -17.2200
            36  C1c C    20.1600  -17.8500
            37  O6a O    21.2800  -15.8900
            38  C1c C    19.0400  -17.2200
            39  O1a O    20.1600  -19.1800
            40  C8y C    17.8500  -17.8500
            41  N1b N    19.0400  -15.8900
            42  C8x C    16.7300  -17.2200
            43  C8x C    17.8500  -19.1800
            44  C7a C    17.8500  -15.1900
            45  C8x C    15.5400  -17.8500
            46  C8x C    16.7300  -19.8800
            47  O7a O    17.8500  -13.8600
            48  O6a O    16.7300  -15.8900
            49  C8x C    15.5400  -19.1800
            50  C1d C    16.6600  -13.2300
            51  C1a C    16.6600  -11.8300
            52  C1a C    15.4700  -13.8600
            53  C1a C    15.4700  -12.5300
            54  C8x C    26.2500  -21.9800
            55  C8x C    26.2500  -23.3800
            56  C8x C    27.4400  -24.0800
            57  C8x C    28.6300  -23.4500
            58  C8x C    28.6300  -22.0500
BOND        63
            1     2   7 1 #Down
            2     3   8 1
            3     3   9 1 #Down
            4     4  10 1
            5     4  11 1
            6     4  12 1 #Up
            7     5  13 1 #Up
            8     5  14 1
            9     7  15 1
            10    8  16 1
            11    8  17 1
            12    8  18 1 #Up
            13    9  19 1
            14   10  20 1
            15   10  21 2
            16   11  22 1 #Up
            17   15  23 1
            18   15  24 2
            19   16  25 1
            20   16  26 1
            21   16  27 1
            22   17  28 1
            23   19  29 1
            24   19  30 2
            25   20  31 1 #Up
            26   25  32 2
            27   28  33 1 #Down
            28   32  34 1
            29   33  35 1
            30   35  36 1
            31   35  37 2
            32   36  38 1
            33   36  39 1 #Down
            34   38  40 1
            35   38  41 1 #Down
            36   40  42 2
            37   40  43 1
            38   41  44 1
            39   42  45 1
            40   43  46 2
            41   44  47 1
            42   44  48 2
            43   45  49 2
            44    6  13 1
            45   11  14 1
            46   20  25 1
            47   28  32 1
            48   46  49 1
            49   47  50 1
            50    1   2 1
            51   50  51 1
            52    1   3 1
            53   50  52 1
            54    1   4 1
            55   50  53 1
            56    2   5 1
            57    2   6 1 #Up
            58   29  54 2
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   29  58 1

» Japanese version   » Back

KEGG   DRUG: Domperidone
Entry
D01745                      Drug                                   

Name
Domperidone (JP17/USAN/INN);
Motilium (TN)
Formula
C22H24ClN5O2
Exact mass
425.1619
Mol weight
425.9113
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01478  Dopamine antagonist
  DG01474  Dopamine D2-receptor antagonist
Gastrointestinal agent
 DG01763  Propulsive
 DG01762  Antiemetic
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Therapeutic category: 2399
ATC code: A03FA03
Chemical structure group: DG00057
Product (DG00057): D01745<JP>
Efficacy
Anti-emetic, Prokinetic, Dopamine D2 receptor antagonist
Comment
Benzamide derivative
Target
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07213  Dopamine receptor agonists/antagonists
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A03 DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
   A03F PROPULSIVES
    A03FA Propulsives
     A03FA03 Domperidone
      D01745  Domperidone (JP17/USAN/INN) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   239  Miscellaneous
    2399  Others
     D01745  Domperidone (JP17/USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D01745  Domperidone (JP17/USAN/INN) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01745  Domperidone
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01745
Other DBs
CAS: 57808-66-9
PubChem: 7848808
ChEBI: 31515
ChEMBL: CHEMBL219916
DrugBank: DB01184
LigandBox: D01745
NIKKAJI: J3.199B
LinkDB
KCF data

ATOM        30
            1   C1x C    33.2500  -28.4200
            2   C1y C    33.2500  -29.8200
            3   C1x C    34.4624  -30.5200
            4   C1x C    35.6749  -29.8200
            5   N1y N    35.6749  -28.4200
            6   C1x C    34.4624  -27.7200
            7   N4y N    32.0376  -30.5200
            8   C1b C    36.9060  -27.7090
            9   C1b C    38.1112  -28.4047
            10  C1b C    39.2935  -27.7219
            11  N4y N    40.4875  -28.4112
            12  C8y C    30.9024  -29.7327
            13  N4x N    29.8066  -30.5707
            14  C8y C    30.2649  -31.8718
            15  C8y C    31.6440  -31.8379
            16  C8x C    29.5949  -33.1010
            17  C8y C    30.3244  -34.2259
            18  C8x C    31.7035  -34.2621
            19  C8x C    32.3735  -33.0328
            20  X   Cl   29.6349  -35.4565
            21  O5x O    30.8698  -28.3500
            22  C8y C    40.8974  -29.7499
            23  N4x N    42.3028  -29.7732
            24  C8y C    42.7593  -28.4437
            25  C8y C    41.6359  -27.5989
            26  O5x O    40.0495  -30.8770
            27  C8x C    44.1489  -27.7737
            28  C8x C    44.1446  -26.3737
            29  C8x C    42.9251  -25.6747
            30  C8x C    41.6449  -26.3785
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  15 1
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
            22   17  20 1
            23   12  21 2
            24   11  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   11  25 1
            29   22  26 2
            30   24  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   25  30 2

» Japanese version   » Back

KEGG   DRUG: Doxorubicin
Entry
D03899                      Drug                                   

Name
Doxorubicin (USAN/INN);
ADR;
Adriblastina (TN)
Formula
C27H29NO11
Exact mass
543.1741
Mol weight
543.5193
Structure
Simcomp
Source
Streptomyces peucetius [TAX:1950]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
Same as: C01661
ATC code: L01DB01
Chemical structure group: DG00696
Product (DG00696): D01275<JP/US>
Efficacy
Antineoplastic, Topoisomerase II inhibitor
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Biosynthesis
map01057  Biosynthesis of type II polyketide products
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DB Anthracyclines and related substances
     L01DB01 Doxorubicin
      D03899  Doxorubicin (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D03899  Doxorubicin (USAN/INN)
Other DBs
CAS: 23214-92-8
PubChem: 17397983
ChEBI: 28748
ChEMBL: CHEMBL4278692 CHEMBL53463 CHEMBL6608
DrugBank: DB00997
PDB-CCD: DM2[PDBj]
LigandBox: D03899
NIKKAJI: J3.792C
LinkDB
KCF data

ATOM        39
            1   C8x C    23.4525  -12.6014
            2   C8x C    23.4525  -14.0018
            3   C8y C    24.6429  -14.7020
            4   C8y C    25.9033  -14.0018
            5   C8y C    25.9033  -12.6014
            6   C8x C    24.6429  -11.9012
            7   C5x C    27.0936  -14.7020
            8   C8y C    28.2840  -14.0018
            9   C8y C    28.2840  -12.6014
            10  C5x C    27.0936  -11.9012
            11  C8y C    29.5443  -14.7020
            12  C8y C    30.7347  -14.0018
            13  C8y C    30.7347  -12.6014
            14  C8y C    29.5443  -11.9012
            15  C1y C    31.9250  -14.7020
            16  C1x C    33.1854  -14.0018
            17  C1z C    33.1854  -12.6014
            18  C1x C    31.9250  -11.9012
            19  O2a O    24.6429  -16.1024
            20  C1a C    23.4525  -16.8026
            21  O5x O    27.0936  -16.1024
            22  O5x O    27.0936  -10.5008
            23  O1a O    29.5443  -10.5008
            24  O1a O    29.5443  -16.1024
            25  O2a O    31.9250  -16.1024
            26  C1y C    33.1154  -16.8026
            27  C5a C    34.3758  -11.9012
            28  C1b C    35.5661  -12.6014
            29  O1a O    36.7565  -11.9012
            30  O5a O    34.3758  -10.5008
            31  O1a O    34.3758  -13.3016
            32  C1x C    33.1154  -18.2030
            33  C1y C    34.3758  -18.9032
            34  C1y C    35.5661  -18.2030
            35  C1y C    35.5661  -16.8026
            36  O2x O    34.3758  -16.1024
            37  N1a N    34.3930  -20.3035
            38  C1a C    36.7818  -16.1073
            39  O1a O    36.7818  -18.8983
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Up

» Japanese version   » Back

KEGG   DRUG: Erlotinib
Entry
D07907                      Drug                                   

Name
Erlotinib (INN)
Formula
C22H23N3O4
Exact mass
393.1689
Mol weight
393.4357
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
Metabolizing enzyme substrate
 DG01892  CYP1A2 substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: L01XE03
Chemical structure group: DG00711
Product (DG00711): D04023<JP/US>
Efficacy
Antineoplastic, Receptor tyrosine kinase inhibitor
Target
EGFR [HSA:1956] [KO:K04361]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05212  Pancreatic cancer
hsa05223  Non-small cell lung cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP1A2 [HSA:1544]
Interaction
Structure map
map07045  Antineoplastics - protein kinase inhibitors
Other map
map01521  EGFR tyrosine kinase inhibitor resistance
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE03 Erlotinib
      D07907  Erlotinib (INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   EGFR family
    EGFR
     D07907  Erlotinib (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07907
Other DBs
CAS: 183321-74-6
PubChem: 96024603
ChEBI: 114785
DrugBank: DB00530
LigandBox: D07907
LinkDB
KCF data

ATOM        29
            1   C8x C    18.6900  -14.7700
            2   N5x N    18.6900  -16.1700
            3   C8y C    20.0200  -16.8700
            4   C8y C    21.2100  -16.1700
            5   C8y C    21.2100  -14.7700
            6   N5x N    20.0200  -14.0700
            7   C8x C    22.4000  -16.8700
            8   C8y C    23.5900  -16.1700
            9   C8y C    23.5900  -14.7700
            10  C8x C    22.4000  -14.0700
            11  N1b N    20.0200  -18.2000
            12  C8y C    21.2100  -18.9000
            13  C8x C    21.2100  -20.3000
            14  C8x C    22.4000  -21.0700
            15  C8y C    23.5900  -20.3000
            16  C8x C    23.5900  -18.9000
            17  C8x C    22.4000  -18.2000
            18  C3b C    24.7800  -21.0000
            19  C3a C    26.0400  -21.7700
            20  O2a O    24.7800  -14.0700
            21  C1b C    26.0400  -14.7700
            22  C1b C    27.2300  -14.0700
            23  O2a O    28.4200  -14.7700
            24  C1a C    29.6800  -14.0700
            25  O2a O    24.7800  -16.8700
            26  C1b C    26.0400  -16.1700
            27  C1b C    27.2300  -16.8700
            28  O2a O    28.4200  -16.1700
            29  C1a C    29.6800  -16.8700
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 3
            22    9  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27    8  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1

» Japanese version   » Back

KEGG   DRUG: Erythromycin
Entry
D00140                      Drug                                   

Name
Erythromycin (JP17/USP/INN);
Akne-mycin (TN);
Eryc (TN);
Erygel (TN);
Pce (TN);
Staticin (TN);
T-stat (TN)
Product
  Generic
ERYTHROMYCIN (A-S Medication Solutions), ERYTHROMYCIN (A-S Medication Solutions), ERYTHROMYCIN (A-S Medication Solutions), ERYTHROMYCIN (A-S Medication Solutions), ERYTHROMYCIN (Akorn), ERYTHROMYCIN (Akorn), ERYTHROMYCIN (Amneal Pharmaceuticals NY LLC), ERYTHROMYCIN (Amneal Pharmaceuticals NY LLC), ERYTHROMYCIN (Arbor Pharmaceuticals), ERYTHROMYCIN (Arbor Pharmaceuticals), ERY-TAB (Arbor Pharmaceuticals), ERYTHROMYCIN (Bausch & Lomb Incorporated), ERYTHROMYCIN (Cardinal Health), ERYTHROMYCIN (Direct Rx), ERYTHROMYCIN (Direct_Rx), ERYTHROMYCIN (Henry Schein), ERYTHROMYCIN (Lake Erie Medical DBA Quality Care Products LLC), ERYTHROMYCIN (MWI), ERYTHROMYCIN (Mayne Pharma), ERYTHROMYCIN (McKesson Corporation), ERYTHROMYCIN (Morton Grove Pharmaceuticals), ERYTHROMYCIN (Mylan Pharmaceuticals), ERYTHROMYCIN (NuCare Pharmaceuticals), ERYTHROMYCIN (NuCare Pharmaceuticals), ERYTHROMYCIN (NuCare Pharmaceuticals), ERYTHROMYCIN (NuCare Pharmaceuticals), ERYTHROMYCIN (NuCare Pharmaceuticals), ERY-TAB (PD-Rx Pharmaceuticals), ERY-TAB (PD-Rx Pharmaceuticals), ERY-TAB (PD-Rx Pharmaceuticals), ERYTHROMYCIN (PD-Rx Pharmaceuticals), ERYTHROMYCIN (PD-Rx Pharmaceuticals), ERYTHROMYCIN (Paddock Laboratories), ERYTHROMYCIN (Perrigo New York), ERY (Perrigo New York), ERYTHROMYCIN (Perrigo New York), ERYTHROMYCIN (Preferred Pharmaceuticals), ERYTHROMYCIN (Preferred Pharmaceuticals), ERYTHROMYCIN (Proficient Rx LP), ERYTHROMYCIN (Proficient Rx LP), ERYTHROMYCIN (Proficient Rx LP), ERYTHROMYCIN (REMEDYREPACK), ERYTHROMYCIN (Teligent Pharma), ERYTHROMYCIN (Teligent Pharma), ERYTHROMYCIN (Torrent Pharmaceuticals Limited), ERYTHROMYCIN (Wilshire Pharmaceuticals), ERYTHROMYCIN (Wilshire Pharmaceuticals), ERYTHROMYCIN GEL (SOLA Pharmaceuticals)
Formula
C37H67NO13
Exact mass
733.4612
Mol weight
733.9268
Structure
Simcomp
Sequence
0 Pyk  1 Mtk  2 Mtn  3 Mte  4 Mtk  5 Mtk  6 Mtn
  Type
PK
Source
Saccharopolyspora erythraea [TAX:1836]
Class
Antibacterial
 DG01551  Macrolide antibiotic
  DG01874  14-membered ring macrolide antibiotic
Metabolizing enzyme substrate
 DG01633  CYP3A substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A inhibitor
Transporter inhibitor
 DG01622  ABCB1 (P-GP) inhibitor
Remark
Same as: C01912
Therapeutic category: 6141
ATC code: D10AF02 J01FA01 S01AA17
Chemical structure group: DG00436
Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
Product (mixture): D11646<US>
Efficacy
Antibacterial, Protein biosynthesis inhibitor
  Disease
Acne vulgaris [DS:H01445]
Listeriosis [DS:H00332]
Pertussis [DS:H00319]
Diphtheria [DS:H00343]
Amebiasis [DS:H00360]
Syphilis [DS:H00354]
Legionnaires' disease [DS:H00311]
Target
50S ribosomal subunit
  Pathway
ko03010  Ribosome
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
CYP inhibition: CYP3A [HSA:1576 1577 1551]
Transporter inhibition: ABCB1 [HSA:5243]
Biosynthesis
map00522  Biosynthesis of 12-, 14- and 16-membered macrolides
Structure map
map07020  Macrolides and ketolides
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D10 ANTI-ACNE PREPARATIONS
   D10A ANTI-ACNE PREPARATIONS FOR TOPICAL USE
    D10AF Antiinfectives for treatment of acne
     D10AF02 Erythromycin
      D00140  Erythromycin (JP17/USP/INN) <JP/US>
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01F MACROLIDES, LINCOSAMIDES AND STREPTOGRAMINS
    J01FA Macrolides
     J01FA01 Erythromycin
      D00140  Erythromycin (JP17/USP/INN) <JP/US>
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AA Antibiotics
     S01AA17 Erythromycin
      D00140  Erythromycin (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antibacterials
  Macrolides
   Erythromycin
    D00140  Erythromycin (JP17/USP/INN)
 Dermatological Agents
  Topical Anti-infectives
   Antibacterials, dermatological
    Erythromycin
     D00140  Erythromycin (JP17/USP/INN)
 Ophthalmic Agents
  Ophthalmic Anti-Infectives
   Antibacterials, Ophthalmic
    Erythromycin
     D00140  Erythromycin (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  61  Antibiotics
   614  Acting mainly on gram-positive bacteria and mycoplasma
    6141  Erythromycins
     D00140  Erythromycin (JP17/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00140  Erythromycin
  D00140  Erythromycin enteric-coated tablets
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00140
 Drug transporters
  D00140
Prodrugs [br08324.html]
 D00140
Other DBs
CAS: 114-07-8
PubChem: 7847208
ChEBI: 42355
ChEMBL: CHEMBL532
DrugBank: DB00199
PDB-CCD: ERY[PDBj]
LigandBox: D00140
NIKKAJI: J2.892D
LinkDB
KCF data

ATOM        51
            1   C1y C    29.5344  -13.7288
            2   C1z C    29.5344  -12.3594
            3   C1y C    28.3449  -14.4078
            4   O2a O    31.5246  -14.4484
            5   C1x C    28.3449  -11.6747
            6   O1a O    30.5672  -11.3672
            7   C1a C    30.8225  -12.7945
            8   C1y C    28.3449  -15.7772
            9   C1a C    27.3697  -13.3814
            10  C1y C    33.1096  -13.7303
            11  C1y C    28.3449  -10.2995
            12  O2a O    29.0876  -17.1408
            13  C1y C    27.1669  -16.4620
            14  C1y C    34.2830  -14.4247
            15  O2x O    33.1216  -12.3614
            16  C5x C    27.1669   -9.6205
            17  C1a C    29.5344   -9.6205
            18  C1y C    30.6105  -17.5606
            19  C7x C    25.9774  -15.7772
            20  C1a C    27.1669  -17.8312
            21  C1y C    35.4739  -13.7601
            22  O1a O    34.2739  -15.7986
            23  C1y C    34.3175  -11.6941
            24  C1y C    25.9774  -10.2995
            25  O5x O    27.1669   -8.2511
            26  C1x C    30.6105  -18.9243
            27  O2x O    31.8001  -16.8760
            28  O7x O    25.9774  -14.4078
            29  O6a O    24.9155  -16.7288
            30  C1x C    35.4884  -12.3963
            31  N1c N    36.6522  -14.4516
            32  C1a C    34.3373  -10.3274
            33  C1y C    25.9774  -11.6747
            34  C1a C    24.7937   -9.6205
            35  C1z C    31.8001  -19.6148
            36  C1y C    32.9779  -17.5606
            37  C1y C    24.7937  -13.7288
            38  C1z C    24.7937  -12.3594
            39  O1a O    27.1669  -12.3594
            40  C1y C    32.9779  -18.9243
            41  O2a O    31.8001  -20.9437
            42  C1a C    33.2507  -20.6013
            43  C1a C    34.1675  -16.8818
            44  C1b C    23.6099  -14.4078
            45  C1a C    23.5404  -12.9279
            46  O1a O    23.5404  -11.6690
            47  O1a O    34.1675  -19.6148
            48  C1a C    32.9026  -21.9069
            49  C1a C    23.5747  -15.5334
            50  C1a C    37.9042  -13.7409
            51  C1a C    36.7130  -15.8195
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   31  51 1

» Japanese version   » Back

KEGG   DRUG: Etoposide
Entry
D00125                      Drug                                   

Name
Etoposide (JP17/USP/INN);
Vepesid (TN)
Product
  Generic
Formula
C29H32O13
Exact mass
588.1843
Mol weight
588.5566
Structure
Simcomp
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
Same as: C01576
Therapeutic category: 4240
ATC code: L01CB01
Chemical structure group: DG00693
Product (DG00693): D00125<JP/US> D04107<US>
Efficacy
Antineoplastic, Topoisomerase II inhibitor
  Disease
Testicular tumors [DS:H00023]
Small cell lung cancer [DS:H00013]
Comment
podophyllotoxin [DR:D05529] derivative
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CB Podophyllotoxin derivatives
     L01CB01 Etoposide
      D00125  Etoposide (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Enzyme Inhibitors
   Etoposide
    D00125  Etoposide (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D00125  Etoposide (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D00125  Etoposide (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00125  Etoposide
Other DBs
CAS: 33419-42-0
PubChem: 7847193
ChEBI: 4911
ChEMBL: CHEMBL268601 CHEMBL320876 CHEMBL44657
DrugBank: DB00773
PDB-CCD: EVP[PDBj]
LigandBox: D00125
NIKKAJI: J3.178J
LinkDB
KCF data

ATOM        42
            1   C8y C    27.7309  -19.0593
            2   C8y C    27.7309  -20.4607
            3   C8x C    28.9445  -21.1614
            4   C8y C    30.1582  -20.4607
            5   C8y C    30.1582  -19.0593
            6   C8x C    28.9445  -18.3586
            7   C1y C    31.3718  -21.1614
            8   C1y C    32.5854  -20.4607
            9   C1y C    32.5854  -19.0593
            10  C1y C    31.3718  -18.3586
            11  O2x O    26.3980  -18.6263
            12  C1x C    25.5743  -19.7600
            13  O2x O    26.3980  -20.8938
            14  C7x C    33.9182  -20.8938
            15  O7x O    34.7420  -19.7600
            16  C1x C    33.9182  -18.6263
            17  O6a O    34.3454  -22.2089
            18  C8y C    31.3718  -22.5628
            19  C8x C    30.1602  -23.2623
            20  C8y C    30.1602  -24.6637
            21  C8y C    31.3738  -25.3644
            22  C8y C    32.5854  -24.6649
            23  C8x C    32.5854  -23.2635
            24  O2a O    28.9635  -25.3548
            25  O2a O    33.7842  -25.3571
            26  C1a C    34.9737  -24.6704
            27  C1a C    27.7760  -24.6693
            28  O1a O    31.3738  -26.7670
            29  O2a O    31.3718  -16.9572
            30  C1y C    30.1602  -16.2577
            31  C1y C    30.1602  -14.8553
            32  C1y C    28.9465  -14.1546
            33  C1y C    27.7329  -14.8553
            34  C1y C    27.7329  -16.2577
            35  O2x O    28.9466  -16.9584
            36  O2x O    26.5192  -14.1546
            37  C1y C    25.3055  -14.8553
            38  O2x O    25.3055  -16.2577
            39  C1x C    26.5192  -16.9584
            40  O1a O    28.9465  -12.7532
            41  C1a C    24.0716  -14.1427
            42  O1a O    31.3911  -14.1444
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15    2  13 1
            16    8  14 1
            17   14  15 1
            18   15  16 1
            19    9  16 1
            20   14  17 2
            21    7  18 1 #Down
            22   18  19 2
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   18  23 1
            28   20  24 1
            29   22  25 1
            30   25  26 1
            31   24  27 1
            32   21  28 1
            33   10  29 1 #Up
            34   30  29 1 #Down
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   30  35 1
            41   33  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   34  39 1
            46   32  40 1 #Down
            47   37  41 1 #Up
            48   31  42 1 #Up

» Japanese version   » Back

KEGG   DRUG: Fexofenadine
Entry
D07958                      Drug                                   

Name
Fexofenadine (INN);
Telfast (TN)
Formula
C32H39NO4
Exact mass
501.2879
Mol weight
501.6564
Structure
Simcomp
Class
Anti-allergic agent
 DG01557  Histamine receptor antagonist
  DG01482  Histamine receptor H1 antagonist
Remark
Same as: C06999
ATC code: R06AX26
Chemical structure group: DG01117
Product (DG01117): D00671<JP/US>
Efficacy
Antiallergic, H1 receptor antagonist
Target
HRH1 [HSA:3269] [KO:K04149]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04750  Inflammatory mediator regulation of TRP channels
Interaction
Structure map
map07212  Histamine H1 receptor antagonists
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 R RESPIRATORY SYSTEM
  R06 ANTIHISTAMINES FOR SYSTEMIC USE
   R06A ANTIHISTAMINES FOR SYSTEMIC USE
    R06AX Other antihistamines for systemic use
     R06AX26 Fexofenadine
      D07958  Fexofenadine (INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Drugs requiring guidance
  New approved switch OTC drugs
   Fexofenadine
    D07958  Fexofenadine (INN)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Fexofenadine
    D07958  Fexofenadine (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH1
     D07958  Fexofenadine (INN)
Other DBs
CAS: 83799-24-0
PubChem: 96024653
ChEBI: 5050
ChEMBL: CHEMBL914
DrugBank: DB00950
LigandBox: D07958
NIKKAJI: J413.164I
LinkDB
KCF data

ATOM        37
            1   C8x C    16.9400  -21.1400
            2   C8x C    16.9400  -22.5400
            3   C8x C    18.1300  -23.2400
            4   C8x C    19.3900  -22.5400
            5   C8y C    19.3900  -21.1400
            6   C8x C    18.1300  -20.4400
            7   C8x C    21.8400  -22.5400
            8   C8y C    21.8400  -21.1400
            9   C1d C    20.5800  -20.4400
            10  C8x C    23.0300  -23.2400
            11  C8x C    24.2200  -22.5400
            12  C8x C    24.2200  -21.1400
            13  C8x C    23.0300  -20.4400
            14  C1y C    20.5800  -19.0400
            15  C1x C    21.8400  -18.3400
            16  C1x C    21.8400  -16.8700
            17  N1y N    20.5800  -16.1700
            18  C1x C    19.3900  -16.8700
            19  C1x C    19.3900  -18.3400
            20  O1a O    19.3900  -19.7400
            21  C1b C    20.5800  -14.7700
            22  C1b C    21.8400  -14.0700
            23  C1b C    23.0300  -14.7700
            24  C1c C    24.2200  -14.1400
            25  C8y C    25.4100  -14.7700
            26  O1a O    24.2200  -12.6700
            27  C8x C    25.4100  -16.1700
            28  C8x C    26.6000  -16.8700
            29  C8y C    27.7900  -16.1700
            30  C8x C    27.7900  -14.7700
            31  C8x C    26.6000  -14.0700
            32  C1d C    29.0500  -16.8700
            33  C6a C    30.2400  -16.2400
            34  O6a O    31.4300  -16.8700
            35  O6a O    30.2400  -14.7700
            36  C1a C    28.0700  -17.9200
            37  C1a C    30.0300  -17.9200
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    9  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   32  36 1
            40   32  37 1

» Japanese version   » Back

KEGG   DRUG: Imatinib
Entry
D08066                      Drug                                   

Name
Imatinib (INN);
Glamox (TN)
Formula
C29H31N7O
Exact mass
493.259
Mol weight
493.6027
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: L01XE01
Chemical structure group: DG00710
Product (DG00710): D01441<JP/US>
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
Target
BCR-ABL [HSA:25] [KO:K06619]
FIP1L1-PDGFRA [HSA:5156] [KO:K04363]
KIT (CD117) [HSA:3815] [KO:K05091]
  Pathway
hsa04010  MAPK signaling pathway
hsa05200  Pathways in cancer
hsa05220  Chronic myeloid leukemia
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07045  Antineoplastics - protein kinase inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE01 Imatinib
      D08066  Imatinib (INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   PDGFR family
    FIP1L1-PDGFRA
     D08066  Imatinib (INN)
    KIT (CD117)
     D08066  Imatinib (INN)
  Non-receptor tyrosine kinases
   ABL family
    BCR-ABL
     D08066  Imatinib (INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D08066
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08066
Other DBs
CAS: 152459-95-5
PubChem: 96024758
ChEBI: 45783
ChEMBL: CHEMBL941
DrugBank: DB00619
PDB-CCD: STI[PDBj]
LigandBox: D08066
NIKKAJI: J1.337.143A
LinkDB
KCF data

ATOM        37
            1   C8x C    29.6100  -16.8000
            2   C8y C    29.6100  -15.4000
            3   C8x C    28.4200  -14.7000
            4   C8x C    27.1600  -15.4000
            5   C8y C    27.1600  -16.8000
            6   C8x C    28.4200  -17.5000
            7   C5a C    25.9700  -17.5000
            8   N1b N    24.7800  -16.8000
            9   C8y C    23.5900  -17.5000
            10  C8x C    22.3300  -16.8000
            11  C8y C    21.1400  -17.5000
            12  C8y C    21.1400  -18.9000
            13  C8x C    22.3300  -19.6000
            14  C8x C    23.5900  -18.9000
            15  N1b N    19.9500  -16.8700
            16  C8y C    18.6900  -17.5700
            17  N5x N    17.5000  -16.8700
            18  C8y C    16.3100  -17.5700
            19  C8x C    16.3100  -18.9700
            20  C8x C    17.5000  -19.6700
            21  N5x N    18.6900  -18.9700
            22  C8y C    15.0500  -16.8700
            23  C8x C    15.0500  -15.4700
            24  N5x N    13.8600  -14.7700
            25  C8x C    12.6000  -15.4700
            26  C8x C    12.6000  -16.8700
            27  C8x C    13.8600  -17.5700
            28  C1b C    30.8000  -14.7000
            29  N1y N    32.0600  -15.4000
            30  C1x C    32.0600  -16.8000
            31  C1x C    33.2500  -17.5000
            32  N1y N    34.4400  -16.8000
            33  C1x C    34.4400  -15.4000
            34  C1x C    33.2500  -14.7000
            35  C1a C    35.7000  -17.5000
            36  O5a O    25.9700  -18.9000
            37  C1a C    19.9500  -19.6000
BOND        41
            1    18  19 2
            2    19  20 1
            3    20  21 2
            4    21  16 1
            5     3   4 2
            6    18  22 1
            7     4   5 1
            8     5   6 2
            9     6   1 1
            10    9  10 2
            11   10  11 1
            12   22  23 2
            13   23  24 1
            14   24  25 2
            15   25  26 1
            16   26  27 2
            17   27  22 1
            18   11  12 2
            19    2  28 1
            20   12  13 1
            21   28  29 1
            22   13  14 2
            23   14   9 1
            24   11  15 1
            25    5   7 1
            26   29  30 1
            27   30  31 1
            28   31  32 1
            29   32  33 1
            30   33  34 1
            31   34  29 1
            32   15  16 1
            33   32  35 1
            34    7  36 2
            35    7   8 1
            36   12  37 1
            37    1   2 2
            38    8   9 1
            39    2   3 1
            40   16  17 2
            41   17  18 1

» Japanese version   » Back

KEGG   DRUG: Indinavir
Entry
D03833                      Drug                                   

Name
Indinavir (USAN);
Indinavir hydrate
Formula
C36H47N5O4. H2O
Exact mass
631.3734
Mol weight
631.8048
Structure
Simcomp
Class
Antiviral
 DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01522  CYP3A4 inhibitor
Remark
ATC code: J05AE02
Chemical structure group: DG00654
Product (DG00654): D00897<US>
Efficacy
Antiviral, HIV protease inhibitor
Target
HIV protease [KO:K22599]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE02 Indinavir
      D03833  Indinavir (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03833
Other DBs
CAS: 180683-37-8
PubChem: 17397919
DrugBank: DB00224
LigandBox: D03833
LinkDB
KCF data

ATOM        46
            1   C8y C    15.6800  -19.3200
            2   C1y C    16.7300  -18.4100
            3   C8y C    14.4200  -18.6200
            4   C8x C    15.6800  -20.7200
            5   C1y C    16.1700  -17.0800
            6   N1b N    17.9200  -19.1100
            7   C1x C    14.7700  -17.2200
            8   C8x C    13.2300  -19.3200
            9   C8x C    14.4200  -21.4200
            10  O1a O    16.8700  -15.8900
            11  C5a C    19.2500  -18.3400
            12  C8x C    13.2300  -20.7200
            13  C1c C    20.4400  -19.0400
            14  O5a O    19.2500  -16.9400
            15  C1b C    20.4400  -20.4400
            16  C1b C    21.6300  -18.3400
            17  C8y C    19.2500  -21.1400
            18  C1c C    22.9600  -19.0400
            19  C8x C    19.2500  -22.5400
            20  C8x C    18.0600  -20.4400
            21  C1b C    24.1500  -18.3400
            22  O1a O    22.9600  -20.4400
            23  C8x C    17.9900  -23.2400
            24  C8x C    16.8000  -21.1400
            25  N1y N    25.3400  -19.0400
            26  C8x C    16.8000  -22.5400
            27  C1y C    26.6000  -18.3400
            28  C1x C    25.3400  -20.4400
            29  C1x C    27.7900  -19.0400
            30  C5a C    26.6000  -16.9400
            31  C1x C    26.6000  -21.1400
            32  N1y N    27.7900  -20.4400
            33  N1b N    27.7900  -16.2400
            34  O5a O    25.3400  -16.2400
            35  C1b C    28.9800  -21.1400
            36  C1d C    28.9800  -16.9400
            37  C8y C    30.2400  -20.4400
            38  C1a C    30.3100  -17.7100
            39  C1a C    28.4200  -17.8500
            40  C1a C    29.6800  -15.8200
            41  C8x C    30.2400  -19.0400
            42  C8x C    31.4300  -21.1400
            43  C8x C    31.4300  -18.3400
            44  N5x N    32.6200  -20.4400
            45  C8x C    32.6200  -19.0400
            46  O0  O    37.1000  -19.1100
BOND        49
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Up
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2

» Japanese version   » Back

KEGG   DRUG: Ivermectin
Entry
D00804                      Drug                                   

Name
Ivermectin (JAN/USP/INN);
Sklice (TN);
Soolantra (TN);
Stromectol (TN)
Product
  Generic
Formula
C47H71O14R
Structure
Simcomp
Class
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
Therapeutic category: 6429
ATC code: D11AX22 P02CF01
Product: D00804<JP/US>
Efficacy
Antiparasitic
  Disease
Head lice infestation [DS:H01054]
Strongyloidiasis of the intestinal tract [DS:H01100]
Onchocerciasis [DS:H01043]
Comment
Avermectin derivative
Ivermectin B1a (CAS 70161-11-4) (R = -CH3)
Ivermectin B1b (CAS 70209-81-3) (R = -H)
Target
glutamate-gated chloride channel [KO:K05273]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D11 OTHER DERMATOLOGICAL PREPARATIONS
   D11A OTHER DERMATOLOGICAL PREPARATIONS
    D11AX Other dermatologicals
     D11AX22 Ivermectin
      D00804  Ivermectin (JAN/USP/INN) <JP/US>
 P ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
  P02 ANTHELMINTICS
   P02C ANTINEMATODAL AGENTS
    P02CF Avermectines
     P02CF01 Ivermectin
      D00804  Ivermectin (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antiparasitics
  Anthelmintics
   Ivermectin
    D00804  Ivermectin (JAN/USP/INN)
 Dermatological Agents
  Pediculicides/Scabicides
   Ivermectin
    D00804  Ivermectin (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  64  Parasitics (systemic)
   642  Anthelmintics
    6429  Others
     D00804  Ivermectin (JAN/USP/INN)
Animal drugs in Japan [BR:br08331]
 97  Agents against pathogenic micro-organisms and parasites (except biological products and disinfectants)
  975  Anthelmintics for digestive organs
   9759  Other anthelmintics for digestive organs
    D00804  Ivermectin
 99  Agents for not mainly purpose of therapeutic
  993  Insecticides and insect-repellents
   9939  Other insecticides and insect repellents
    D00804  Ivermectin
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D00804
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00804
 Drug transporters
  D00804
Other DBs
CAS: 70288-86-7
PubChem: 7847869
ChEBI: 6078
DrugBank: DB00602
NIKKAJI: J529.802D
LinkDB
KCF data

ATOM        62
            1   C1z C    25.2552  -13.5058
            2   C1x C    25.2552  -14.8922
            3   O2x O    24.0733  -12.8183
            4   C1x C    26.4609  -14.2051
            5   O2x O    25.2552  -12.1312
            6   C1y C    24.0493  -15.5796
            7   C1y C    22.8677  -13.4935
            8   C1x C    27.6547  -13.5176
            9   C1y C    26.4609  -11.4438
            10  C1x C    22.8558  -14.8681
            11  O7x O    24.0374  -16.9542
            12  C1x C    21.6739  -12.7941
            13  C1y C    27.6666  -12.1312
            14  C7x C    22.8316  -17.6173
            15  C2x C    20.4682  -13.4817
            16  C1a C    28.8604  -11.4438
            17  C1y C    22.8316  -18.9918
            18  C2y C    19.2744  -12.7941
            19  C1z C    21.6620  -19.6674
            20  C2x C    24.0133  -19.6792
            21  C1y C    18.0806  -13.4817
            22  C1a C    19.2744  -11.4077
            23  C1y C    21.6620  -21.0419
            24  C2y C    20.4682  -18.9676
            25  O1a O    21.6498  -18.1987
            26  C2y C    24.0133  -21.0419
            27  C1y C    18.0806  -14.8681
            28  O2x O    19.2625  -21.0419
            29  C1y C    22.8316  -21.7172
            30  C1x C    19.2625  -19.6674
            31  C2x C    20.4682  -17.6173
            32  C1a C    25.2189  -21.7291
            33  C2x C    19.2744  -15.5556
            34  O1a O    22.8194  -23.1036
            35  C2x C    19.2744  -16.9301
            36  O6a O    24.0437  -18.3170
            37  O2a O    16.8679  -12.7815
            38  C1y C    15.6551  -13.4817
            39  O2x O    15.6551  -14.8681
            40  C1a C    16.8679  -15.5683
            41  C1x C    14.4423  -12.7815
            42  C1y C    13.2295  -13.4817
            43  C1y C    13.2295  -14.8681
            44  C1y C    14.4423  -15.5683
            45  C1a C    14.4421  -16.9455
            46  O2a O    12.0374  -12.7939
            47  O2a O    12.0331  -15.5586
            48  C1y C    12.0330  -16.9455
            49  C1x C    10.8312  -17.6393
            50  C1y C    10.8311  -19.0397
            51  C1y C    12.0439  -19.7400
            52  C1y C    13.2457  -19.0462
            53  O2x O    13.2457  -17.6458
            54  C1a C    10.8237  -13.4950
            55  O1a O    12.0439  -21.1468
            56  C1a C    14.4527  -19.7431
            57  O2a O     9.6354  -19.7303
            58  C1a C     8.4532  -19.0480
            59  C1c C    26.4606  -10.0136
            60  C1a C    25.2561   -9.3185
            61  C1b C    27.6817   -9.3083
            62  R   R    28.8710   -9.9950
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1 #Up
            16   17  14 1 #Down
            17   15  18 2
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   23  29 1
            29   24  30 1
            30   24  31 2
            31   26  32 1
            32   27  33 1
            33   29  34 1 #Up
            34   31  35 1
            35    7  10 1
            36    9  13 1
            37   26  29 1
            38   28  30 1
            39   33  35 2
            40   14  36 2
            41   21  37 1 #Down
            42   38  37 1 #Down
            43   38  39 1
            44   27  40 1 #Down
            45   38  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   39  44 1
            50   44  45 1 #Up
            51   42  46 1 #Up
            52   43  47 1 #Down
            53   48  47 1 #Down
            54   48  49 1
            55   49  50 1
            56   50  51 1
            57   51  52 1
            58   52  53 1
            59   48  53 1
            60   46  54 1
            61   51  55 1 #Down
            62   52  56 1 #Up
            63   50  57 1 #Up
            64   57  58 1
            65    9  59 1
            66   59  60 1 #Up
            67   59  61 1
            68   61  62 1

» Japanese version   » Back

KEGG   DRUG: Lapatinib
Entry
D08108                      Drug                                   

Name
Lapatinib (INN)
Formula
C29H26ClFN4O4S
Exact mass
580.1347
Mol weight
581.0575
Structure
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
 DG01639  CYP2C19 substrate
 DG02913  CYP3A4 substrate
 DG02925  CYP3A5 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
 DG01913  ABCG2 (BCRP) substrate
Remark
ATC code: L01XE07
Chemical structure group: DG00715
Product (DG00715): D04024<JP/US>
Efficacy
Antineoplastic, Receptor tyrosine kinase inhibitor
Target
EGFR [HSA:1956] [KO:K04361]
ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05224  Breast cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]; CYP2C19 [HSA:1557], CYP2C8 [HSA:1558]
Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
Interaction
Structure map
map07045  Antineoplastics - protein kinase inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE07 Lapatinib
      D08108  Lapatinib (INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   EGFR family
    EGFR
     D08108  Lapatinib (INN)
    ERBB2 (HER2, CD340)
     D08108  Lapatinib (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08108
 Drug transporters
  D08108
Other DBs
CAS: 231277-92-2
PubChem: 96024798
ChEMBL: CHEMBL554
DrugBank: DB01259
PDB-CCD: FMM[PDBj]
LigandBox: D08108
NIKKAJI: J1.859.987B
LinkDB
KCF data

ATOM        40
            1   C8x C    16.4054  -14.0918
            2   N5x N    16.4054  -15.4940
            3   C8y C    17.5972  -16.1950
            4   C8y C    18.8592  -15.4940
            5   C8y C    18.8592  -14.0918
            6   N5x N    17.5972  -13.3907
            7   C8x C    20.0510  -16.1950
            8   C8y C    21.2428  -15.4940
            9   C8x C    21.2428  -14.0918
            10  C8x C    20.0510  -13.3907
            11  N1b N    17.5972  -17.5972
            12  C8y C    18.7890  -18.2983
            13  C8x C    18.7890  -19.7005
            14  C8y C    20.0510  -20.4015
            15  C8y C    21.2428  -19.7005
            16  C8x C    21.2428  -18.2983
            17  C8x C    20.0510  -17.5972
            18  X   Cl   20.0510  -21.8037
            19  O2a O    22.4347  -20.4015
            20  C1b C    23.6265  -19.7005
            21  C8y C    24.8184  -20.4015
            22  C8x C    24.8184  -21.8037
            23  C8x C    26.0803  -22.5048
            24  C8x C    27.2722  -21.8037
            25  C8y C    27.2722  -20.4015
            26  C8x C    26.0803  -19.7005
            27  X   F    28.4640  -19.7005
            28  C8y C    22.4347  -16.1950
            29  C8x C    22.8553  -17.5271
            30  C8x C    24.2575  -17.5271
            31  C8y C    24.6782  -16.1950
            32  O2x O    23.5564  -15.3537
            33  C1b C    25.9401  -15.4940
            34  N1b N    27.1319  -16.1950
            35  C1b C    28.3238  -15.4940
            36  C1b C    29.5857  -16.1950
            37  S4a S    30.7776  -15.4940
            38  C1a C    31.9694  -16.1950
            39  O3c O    31.7591  -14.5124
            40  O3c O    29.7961  -14.5124
BOND        44
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   14  18 1
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   25  27 1
            31    8  28 1
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  28 1
            36   29  28 2
            37   31  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   37  39 2
            44   37  40 2

» Japanese version   » Back

KEGG   DRUG: Loperamide
Entry
D08144                      Drug                                   

Name
Loperamide (INN);
Diamide (TN)
Formula
C29H33ClN2O2
Exact mass
476.2231
Mol weight
477.0375
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01564  Opioid receptor agonist
  DG01563  mu-Opioid receptor agonist
Anti-allergic agent
 DG01957  Antidiarrheal
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
 DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
Same as: C07080
ATC code: A07DA03
Chemical structure group: DG00092
Product (DG00092): D00729<JP/US>
Efficacy
Antidiarrheal, Antiperistaltic, Opioid receptor agonist
Target
OPRM1 [HSA:4988] [KO:K04215]
OPRD1 [HSA:4985] [KO:K04213]
OPRK1 [HSA:4986] [KO:K04214]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
Transporter: ABCB1 [HSA:5243]
Interaction
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A07 ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS
   A07D ANTIPROPULSIVES
    A07DA Antipropulsives
     A07DA03 Loperamide
      D08144  Loperamide (INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Loperamide
    D08144  Loperamide (INN)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Loperamide
    D08144  Loperamide (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D08144  Loperamide (INN)
    OPRK1
     D08144  Loperamide (INN)
    OPRD1
     D08144  Loperamide (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08144
 Drug transporters
  D08144
Rx-to-OTC switch list in the USA [br08315.html]
 D08144
Other DBs
CAS: 53179-11-6
PubChem: 96024834
ChEBI: 6532
ChEMBL: CHEMBL841
DrugBank: DB00836
LigandBox: D08144
NIKKAJI: J10.085D
LinkDB
KCF data

ATOM        34
            1   C8x C    21.7000  -23.1700
            2   C8x C    21.7000  -24.5000
            3   C8x C    22.8900  -25.2000
            4   C8x C    24.0800  -24.5000
            5   C8y C    24.0800  -23.1700
            6   C8x C    22.8900  -22.5400
            7   C8x C    26.3900  -24.5000
            8   C8y C    26.3900  -23.1700
            9   C1d C    25.2000  -22.5400
            10  C8x C    27.5800  -25.2000
            11  C8x C    28.7000  -24.5000
            12  C8x C    28.7000  -23.1700
            13  C8x C    27.5800  -22.5400
            14  C5a C    21.9800  -20.8600
            15  N1c N    20.8600  -21.5600
            16  O5a O    21.9800  -19.5300
            17  C1b C    25.2000  -21.1400
            18  C1b C    26.4600  -20.4400
            19  N1y N    26.4600  -19.0400
            20  C1x C    27.6500  -18.3400
            21  C1x C    27.6500  -16.9400
            22  C1z C    26.4600  -16.2400
            23  C1x C    25.2000  -16.9400
            24  C1x C    25.2000  -18.3400
            25  C1a C    19.6000  -20.9300
            26  C1a C    20.8600  -22.9600
            27  C8y C    26.4600  -14.8400
            28  C8x C    27.7200  -14.1400
            29  C8x C    27.7200  -12.7400
            30  C8y C    26.5300  -12.0400
            31  C8x C    25.2700  -12.7400
            32  C8x C    25.2700  -14.1400
            33  O1a O    27.6500  -15.5400
            34  X   Cl   26.5300  -10.6400
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   14  16 2
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   15  25 1
            28   15  26 1
            29   22  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   22  33 1
            37   30  34 1

» Japanese version   » Back

KEGG   DRUG: Losartan
Entry
D08146                      Drug                                   

Name
Losartan (INN);
Losartic (TN)
Formula
C22H23ClN6O
Exact mass
422.1622
Mol weight
422.9106
Structure
Simcomp
Class
Cardiovascular agent
 DG01495  Angiotensin II receptor antagonist
 DG01925  Renin-angiotensin system inhibitor
  DG01495  Angiotensin II receptor antagonist
Metabolizing enzyme substrate
 DG01642  CYP2C9 substrate
Remark
Same as: C07072
ATC code: C09CA01
Chemical structure group: DG00348
Product (DG00348): D00357<JP/US>
Efficacy
Antihypertensive, Angiotensin II receptor antagonist
Target
AGTR1 [HSA:185] [KO:K04166]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
hsa04614  Renin-angiotensin system
Metabolism
Enzyme: CYP2C9 [HSA:1559]
Interaction
Structure map
map07229  Angiotensin receptor and endothelin receptor antagonists
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C09 AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
   C09C ANGIOTENSIN II RECEPTOR BLOCKERS (ARBs), PLAIN
    C09CA Angiotensin II receptor blockers, plain
     C09CA01 Losartan
      D08146  Losartan (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Angiotensin
    AGTR1
     D08146  Losartan (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08146
Other DBs
CAS: 114798-26-4
PubChem: 96024836
ChEBI: 6541
ChEMBL: CHEMBL191
DrugBank: DB00678
PDB-CCD: LSN[PDBj]
LigandBox: D08146
NIKKAJI: J276.444J
LinkDB
KCF data

ATOM        30
            1   N4y N    28.8231  -16.7197
            2   C8y C    29.2429  -18.0488
            3   C8y C    29.9424  -15.8802
            4   C1b C    27.5639  -16.0201
            5   N5x N    30.6420  -18.0488
            6   C1b C    28.4034  -19.1681
            7   C8y C    31.0617  -16.7197
            8   C1b C    29.9424  -14.4811
            9   C8y C    26.3747  -16.7896
            10  C1b C    28.9630  -20.4273
            11  X   Cl   32.3909  -16.2999
            12  O1a O    31.1317  -13.7815
            13  C8x C    26.3747  -18.1887
            14  C8x C    25.1854  -16.0901
            15  C1b C    28.1935  -21.5466
            16  C8x C    25.1854  -18.8883
            17  C8x C    23.9962  -16.8596
            18  C1a C    28.7532  -22.8758
            19  C8y C    23.9962  -18.1887
            20  C8y C    22.7369  -18.8883
            21  C8y C    21.5477  -18.2587
            22  C8x C    22.7370  -20.2874
            23  C8y C    21.5477  -16.8596
            24  C8x C    20.3585  -18.9583
            25  C8x C    21.6177  -20.9870
            26  N4x N    20.4284  -16.0201
            27  N5x N    22.7370  -16.0201
            28  C8x C    20.3585  -20.3573
            29  N5x N    20.8482  -14.6910
            30  N5x N    22.2473  -14.6910
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30    5   7 1
            31   17  19 1
            32   25  28 2
            33   29  30 2

» Japanese version   » Back

KEGG   DRUG: Lovastatin
Entry
D00359                      Drug                                   

Name
Lovastatin (USP/INN);
MK-803;
ML-530B;
Mevacor (TN)
Product
  Generic
LOVASTATIN (A-S Medication Solutions), LOVASTATIN (A-S Medication Solutions), LOVASTATIN (A-S Medication Solutions), LOVASTATIN (A-S Medication Solutions), LOVASTATIN (Actavis Pharma), LOVASTATIN (Aphena Pharma Solutions - Tennessee), LOVASTATIN (Aphena Pharma Solutions - Tennessee), LOVASTATIN (Aphena Pharma Solutions - Tennessee), LOVASTATIN (BluePoint Laboratories), LOVASTATIN (Bryant Ranch Prepack), LOVASTATIN (Bryant Ranch Prepack), LOVASTATIN (Bryant Ranch Prepack), LOVASTATIN (Bryant Ranch Prepack), LOVASTATIN (Bryant Ranch Prepack), LOVASTATIN (Bryant Ranch Prepack), LOVASTATIN (Bryant Ranch Prepack), LOVASTATIN (Bryant Ranch Prepack), LOVASTATIN (Bryant Ranch Prepack), LOVASTATIN (Bryant Ranch Prepack), LOVASTATIN (Carlsbad Technology), LOVASTATIN (Contract Pharmacy Services-PA), LOVASTATIN (DIRECT RX), LOVASTATIN (Denton Pharma), LOVASTATIN (Denton Pharma), LOVASTATIN (Direct Rx), LOVASTATIN (Direct_Rx), LOVASTATIN (Direct_Rx), LOVASTATIN (Eon Labs), LOVASTATIN (Golden State Medical Supply), LOVASTATIN (Golden State Medical Supply), LOVASTATIN (International Laboratories), LOVASTATIN (International Laboratories), LOVASTATIN (International Laboratories), LOVASTATIN (Lake Erie Medical DBA Quality Care Products LLC), LOVASTATIN (Lake Erie Medical DBA Quality Care Products LLC), LOVASTATIN (Lake Erie Medical DBA Quality Care Products LLC), LOVASTATIN (Legacy Pharmaceutical Packaging), LOVASTATIN (Lupin Pharmaceuticals), LOVASTATIN (NCS HealthCare of KY), LOVASTATIN (NuCare Pharmaceuticals), LOVASTATIN (NuCare Pharmaceuticals), LOVASTATIN (NuCare Pharmaceuticals), LOVASTATIN (NuCare Pharmaceuticals), LOVASTATIN (NuCare Pharmaceuticals), LOVASTATIN (NuCare Pharmaceuticals), LOVASTATIN (PD-Rx Pharmaceuticals), LOVASTATIN (PD-Rx Pharmaceuticals), LOVASTATIN (PD-Rx Pharmaceuticals), LOVASTATIN (PD-Rx Pharmaceuticals), LOVASTATIN (PD-Rx Pharmaceuticals), LOVASTATIN (PD-Rx Pharmaceuticals), LOVASTATIN (PD-Rx Pharmaceuticals), LOVASTATIN (Preferred Pharmaceuticals), LOVASTATIN (Preferred Pharmaceuticals), LOVASTATIN (Proficient Rx LP), LOVASTATIN (Proficient Rx LP), LOVASTATIN (Proficient Rx LP), LOVASTATIN (Proficient Rx LP), LOVASTATIN (Proficient Rx LP), LOVASTATIN (Proficient Rx LP), LOVASTATIN (Proficient Rx LP), LOVASTATIN (Proficient Rx LP), LOVASTATIN (REMEDYREPACK), LOVASTATIN (REMEDYREPACK), LOVASTATIN (REMEDYREPACK), LOVASTATIN (REMEDYREPACK), LOVASTATIN (REMEDYREPACK), LOVASTATIN (REMEDYREPACK), LOVASTATIN (Teva Pharmaceuticals USA), LOVASTATIN (Unit Dose Services)
Formula
C24H36O5
Exact mass
404.2563
Mol weight
404.5396
Structure
Simcomp
Source
Monascus ruber [TAX:89489], Aspergillus terreus [TAX:33178]
Class
Cardiovascular agent
 DG01660  HMG-CoA reductase inhibitor
 DG01946  Hypolipidemic agent
  DG01660  HMG-CoA reductase inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C07074
ATC code: C10AA02
Product: D00359<US>
Efficacy
Antihyperlipidemic, HMG-CoA reductase inhibitor
  Disease
Myocardial infarction [DS:H01730]
Unstable angina [DS:H01632]
Hyperlipidemia [DS:H01635]
Comment
Active form of prodrug: Lovastatin acid [CPD:C21130]
Target
HMGCR [HSA:3156] [KO:K00021]
  Pathway
hsa00900  Terpenoid backbone biosynthesis
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07024  HMG-CoA reductase inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C10 LIPID MODIFYING AGENTS
   C10A LIPID MODIFYING AGENTS, PLAIN
    C10AA HMG CoA reductase inhibitors
     C10AA02 Lovastatin
      D00359  Lovastatin (USP/INN) <US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Dyslipidemics, HMG CoA Reductase Inhibitors
   Lovastatin
    D00359  Lovastatin (USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D00359  Lovastatin (USP/INN) <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00359
Prodrugs [br08324.html]
 D00359
Other DBs
CAS: 75330-75-5
PubChem: 7847425
ChEBI: 40303
ChEMBL: CHEMBL1515625 CHEMBL333443 CHEMBL503
DrugBank: DB00227
PDB-CCD: 803[PDBj]
LigandBox: D00359
NIKKAJI: J22.276C
LinkDB
KCF data

ATOM        29
            1   C1y C    26.2681  -21.4649
            2   C1y C    25.0617  -20.7655
            3   C2y C    26.2624  -22.8577
            4   C1y C    27.4745  -20.7713
            5   O7a O    25.0617  -19.3726
            6   C1x C    23.8497  -21.4649
            7   C2x C    27.4628  -23.5627
            8   C2x C    25.0617  -23.5570
            9   C1b C    27.4803  -19.3785
            10  C1y C    28.6808  -21.4766
            11  C7a C    23.8555  -18.6733
            12  C1y C    23.8497  -22.8577
            13  C2x C    28.6750  -22.8694
            14  C1c C    22.6491  -19.3726
            15  O6a O    23.8613  -17.2805
            16  C1a C    22.6433  -23.5570
            17  C1b C    21.4427  -18.6733
            18  C1a C    22.6491  -20.7655
            19  C1a C    20.2364  -19.3669
            20  C1a C    29.8734  -20.7959
            21  C1b C    28.7139  -18.6619
            22  C1y C    28.7173  -17.2654
            23  O7x O    29.9266  -16.5712
            24  C7x C    29.9300  -15.1747
            25  C1x C    28.7223  -14.4735
            26  C1y C    27.5132  -15.1677
            27  C1x C    27.5097  -16.5641
            28  O6a O    31.1392  -14.4805
            29  O1a O    26.2978  -14.4619
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   17  19 1
            19    8  12 1
            20   10  13 1
            21   10  20 1 #Up
            22    9  21 1
            23   22  21 1 #Down
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   24  28 2
            31   26  29 1 #Up

» Japanese version   » Back

KEGG   DRUG: Nelfinavir
Entry
D08259                      Drug                                   

Name
Nelfinavir (INN);
Viracept (TN)
Formula
C32H45N3O4S
Exact mass
567.3131
Mol weight
567.7824
Structure
Simcomp
Class
Antiviral
 DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01639  CYP2C19 substrate
 DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01522  CYP3A4 inhibitor
Remark
Same as: C07257
ATC code: J05AE04
Chemical structure group: DG00655
Product (DG00655): D00899<US>
Efficacy
Antiviral, HIV protease inhibitor
Target
HIV protease [KO:K22599]
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2C19 [HSA:1557]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE04 Nelfinavir
      D08259  Nelfinavir (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08259
Other DBs
CAS: 159989-64-7
PubChem: 96024947
ChEBI: 7496
ChEMBL: CHEMBL584
DrugBank: DB00220
PDB-CCD: 1UN[PDBj]
LigandBox: D08259
NIKKAJI: J709.859F
LinkDB
KCF data

ATOM        40
            1   O1a O    16.3100  -18.6200
            2   C8y C    17.5000  -19.3200
            3   C8y C    18.7600  -18.6200
            4   C8y C    19.9500  -19.3200
            5   C5a C    21.2100  -18.6200
            6   N1b N    22.4000  -19.3200
            7   C1c C    23.5900  -18.6200
            8   C1c C    24.8500  -19.3200
            9   C1b C    26.0400  -18.6200
            10  N1y N    27.2300  -19.3200
            11  C1y C    28.4900  -18.6200
            12  C1x C    29.6800  -19.3200
            13  C8x C    17.5000  -20.7200
            14  C8x C    18.7600  -21.4200
            15  C8x C    19.9500  -20.7200
            16  O5a O    21.2100  -17.2200
            17  C1b C    23.5900  -17.2200
            18  S2a S    24.8500  -16.5200
            19  C8y C    24.8500  -15.1200
            20  C8x C    26.0400  -14.4200
            21  C8x C    26.0400  -13.0200
            22  C8x C    24.7800  -12.3200
            23  C8x C    23.5900  -13.0200
            24  C8x C    23.5900  -14.4200
            25  O1a O    24.8500  -20.7200
            26  C5a C    28.4900  -17.2200
            27  O5a O    27.2300  -16.5200
            28  N1b N    29.6800  -16.5200
            29  C1d C    30.8700  -17.2200
            30  C1a C    32.0600  -17.9200
            31  C1a C    31.5700  -16.0300
            32  C1a C    30.1700  -18.4800
            33  C1x C    27.2300  -20.7200
            34  C1y C    28.4900  -21.4200
            35  C1y C    29.6800  -20.7200
            36  C1x C    28.4900  -22.8200
            37  C1x C    29.6800  -23.5200
            38  C1x C    30.8700  -22.8200
            39  C1x C    30.8700  -21.4200
            40  C1a C    18.7600  -17.2200
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    2  13 2
            13   13  14 1
            14   14  15 2
            15   15   4 1
            16    5  16 2
            17    7  17 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26    8  25 1 #Up
            27   11  26 1 #Down
            28   26  27 2
            29   26  28 1
            30   28  29 1
            31   29  30 1
            32   29  31 1
            33   29  32 1
            34   10  33 1
            35   33  34 1
            36   34  35 1
            37   12  35 1
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   35  39 1
            43    3  40 1

» Japanese version   » Back

KEGG   DRUG: Ondansetron
Entry
D00456                      Drug                                   

Name
Ondansetron (JAN/USP/INN);
Zofran ODT (TN)
Product
  Generic
ONDANSETRON (A-S Medication Solutions), ONDANSETRON (A-S Medication Solutions), ONDANSETRON (A-S Medication Solutions), ONDANSETRON (A-S Medication Solutions), ONDANSETRON (Asclemed USA), ONDANSETRON (Aurobindo Pharma Limited), ONDANSETRON (BluePoint Laboratories), ONDANSETRON (Bryant Ranch Prepack), ONDANSETRON (Bryant Ranch Prepack), ONDANSETRON (Bryant Ranch Prepack), ONDANSETRON (Bryant Ranch Prepack), ONDANSETRON (Bryant Ranch Prepack), ONDANSETRON (Bryant Ranch Prepack), ONDANSETRON (Bryant Ranch Prepack), ONDANSETRON (Bryant Ranch Prepack), ONDANSETRON (DIRECT RX), ONDANSETRON (Denton Pharma), ONDANSETRON (Denton Pharma), ONDANSETRON (Denton Pharma), ONDANSETRON (Denton Pharma), ONDANSETRON (Direct Rx), ONDANSETRON (HF Acquisition Co LLC), ONDANSETRON (HF Acquisition Co LLC), ONDANSETRON (Lake Erie Medical DBA Quality Care Products LLC), ONDANSETRON (Lake Erie Medical DBA Quality Care Products LLC), ONDANSETRON (Medsource Pharmaceuticals), ONDANSETRON (Mylan Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (NuCare Pharmaceuticals), ONDANSETRON (PD-Rx Pharmaceuticals), ONDANSETRON (PD-Rx Pharmaceuticals), ONDANSETRON (PD-Rx Pharmaceuticals), ONDANSETRON (PD-Rx Pharmaceuticals), ONDANSETRON (Preferred Pharmaceuticals), ONDANSETRON (Preferred Pharmaceuticals), ONDANSETRON (Preferred Pharmaceuticals), ONDANSETRON (Preferred Pharmaceuticals), ONDANSETRON (Proficient Rx LP), ONDANSETRON (Proficient Rx LP), ONDANSETRON (Proficient Rx LP), ONDANSETRON (Proficient Rx LP), ONDANSETRON (Proficient Rx LP), ONDANSETRON (Proficient Rx LP), ONDANSETRON (REMEDYREPACK), ONDANSETRON (Rising Health), ONDANSETRON (Sandoz), ONDANSETRON (St Marys Medical Park Pharmacy), ONDANSETRON (St Marys Medical Park Pharmacy), ONDANSETRON (St. Mary's Medical Park Pharmacy), ONDANSETRON (United States Department of Health & Human Services), ZOFRAN (Advanced Rx Pharmacy of Tennessee)
Formula
C18H19N3O
Exact mass
293.1528
Mol weight
293.363
Structure
Simcomp
Class
Gastrointestinal agent
 DG01762  Antiemetic
Other
 DG01489  5-HT3-receptor antagonist
Metabolizing enzyme substrate
 DG01892  CYP1A2 substrate
 DG01644  CYP2D6 substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C07325
ATC code: A04AA01
Chemical structure group: DG00060
Product (DG00060): D00456<US> D00678<JP/US>
Efficacy
Anti-emetic, Serotonin 5-HT3 receptor antagonist
Target
  Pathway
hsa04726  Serotonergic synapse
Metabolism
Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
Interaction
Structure map
map07211  Serotonin receptor agonists/antagonists
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A04 ANTIEMETICS AND ANTINAUSEANTS
   A04A ANTIEMETICS AND ANTINAUSEANTS
    A04AA Serotonin (5HT3) antagonists
     A04AA01 Ondansetron
      D00456  Ondansetron (JAN/USP/INN) <US>
USP drug classification [BR:br08302]
 Antiemetics
  Emetogenic Therapy Adjuncts
   Ondansetron
    D00456  Ondansetron (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Serotonin
    HTR3
     D00456  Ondansetron (JAN/USP/INN) <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00456
Other DBs
CAS: 99614-02-5
PubChem: 7847522
ChEBI: 7773
ChEMBL: CHEMBL46
DrugBank: DB00904
LigandBox: D00456
NIKKAJI: J245.610I
LinkDB
KCF data

ATOM        22
            1   C8y C    33.5159  -17.7325
            2   C8y C    34.8490  -18.1807
            3   C8y C    33.5217  -16.3295
            4   C5x C    32.3109  -18.4368
            5   C8y C    35.6698  -17.0396
            6   C8x C    35.4254  -19.4557
            7   N4y N    34.8607  -15.9044
            8   C1x C    32.3109  -15.6367
            9   C1y C    31.0941  -17.7325
            10  O5x O    32.3166  -19.8341
            11  C8x C    37.0613  -17.1794
            12  C8x C    36.8167  -19.5896
            13  C1a C    35.2972  -14.5771
            14  C1x C    31.0941  -16.3295
            15  C1b C    29.8831  -18.4368
            16  C8x C    37.6318  -18.4544
            17  N4y N    28.6780  -17.7325
            18  C8y C    28.7203  -16.3253
            19  C8x C    27.3348  -18.1219
            20  N5x N    27.3985  -15.8508
            21  C1a C    29.8791  -15.5437
            22  C8x C    26.5473  -16.9625
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22    5   7 1
            23    9  14 1
            24   12  16 2
            25   20  22 1

» Japanese version   » Back

KEGG   DRUG: Oseltamivir
Entry
D08306                      Drug                                   

Name
Oseltamivir (INN);
Agucort (TN)
Formula
C16H28N2O4
Exact mass
312.2049
Mol weight
312.4045
Structure
Simcomp
Class
Antiviral
 DG02842  Neuraminidase inhibitor
Remark
Same as: C08092
ATC code: J05AH02
Chemical structure group: DG00665
Product (DG00665): D00900<JP/US>
Efficacy
Antiviral, Neuraminidase inhibitor
Target
Influenza A/B virus neuraminidase [KO:K19392]
  Pathway
ko05164  Influenza A
Structure map
map07044  Antiviral agents
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AH Neuraminidase inhibitors
     J05AH02 Oseltamivir
      D08306  Oseltamivir (INN)
Other DBs
CAS: 196618-13-0
PubChem: 96024993
ChEBI: 7798
ChEMBL: CHEMBL1229
DrugBank: DB00198
LigandBox: D08306
NIKKAJI: J871.765F
LinkDB
KCF data

ATOM        22
            1   C1x C    20.8600  -15.5400
            2   C1y C    20.8600  -16.9400
            3   C1y C    22.0500  -17.6400
            4   C1y C    23.3100  -16.9400
            5   C2x C    23.3100  -15.5400
            6   C2y C    22.0500  -14.8400
            7   N1b N    22.0500  -19.0400
            8   C5a C    20.8600  -19.7400
            9   O5a O    19.6700  -19.0400
            10  C1a C    20.8600  -21.1400
            11  N1a N    19.6700  -17.6400
            12  O2a O    24.5000  -17.6400
            13  C1c C    25.7600  -16.9400
            14  C1b C    26.9500  -17.6400
            15  C1a C    28.1400  -16.9400
            16  C1b C    25.7600  -15.5400
            17  C1a C    26.9500  -14.8400
            18  C7a C    22.0500  -13.4400
            19  O6a O    20.8600  -12.7400
            20  O7a O    23.2400  -12.7400
            21  C1b C    24.4300  -13.4400
            22  C1a C    25.6200  -12.7400
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1 #Down
            8     7   8 1
            9     8   9 2
            10    8  10 1
            11    2  11 1 #Up
            12    4  12 1 #Up
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   13  16 1
            17   16  17 1
            18    6  18 1
            19   18  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1

» Japanese version   » Back

KEGG   DRUG: Paclitaxel
Entry
D00491                      Drug                                   

Name
Paclitaxel (JAN/USP/INN);
Abraxane (TN);
Taxol (TN)
Product
  Generic
Formula
C47H51NO14
Exact mass
853.331
Mol weight
853.9061
Structure
Simcomp
Source
Taxus brevifolia [TAX:46220]
Class
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C07394
Therapeutic category: 4240
ATC code: L01CD01
Chemical structure group: DG01430
Product (DG01430): D00491<JP/US>
Efficacy
Antineoplastic, Tubulin depolymerization inhibitor
  Disease
Breast cancer [DS:H00031]
Non-small cell lung cancer [DS:H00014]
Adenocarcinoma of the pancreas [DS:H00019]
Carcinoma of the ovary [DS:H00027]
AIDS-related Kaposi's sarcoma [DS:H00041]
Comment
Taxane derivative
Target
  Pathway
hsa04540  Gap junction
Metabolism
Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CD Taxanes
     L01CD01 Paclitaxel
      D00491  Paclitaxel (JAN/USP/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D00491  Paclitaxel (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D00491  Paclitaxel (JAN/USP/INN) <JP/US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00491
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00491
Other DBs
CAS: 33069-62-4
PubChem: 7847557
ChEBI: 45863
ChEMBL: CHEMBL352705 CHEMBL428647 CHEMBL44384
DrugBank: DB01229
PDB-CCD: TA1[PDBj]
LigandBox: D00491
NIKKAJI: J17.834I
LinkDB
KCF data

ATOM        62
            1   C1y C    23.8554  -14.8283
            2   C1z C    24.9709  -15.4665
            3   C1y C    23.0503  -15.7023
            4   C1z C    23.8554  -13.5343
            5   C1y C    26.0864  -14.8283
            6   C1x C    26.1325  -16.2082
            7   O7a O    24.9595  -16.8639
            8   C1z C    20.5547  -15.6851
            9   O7a O    23.0677  -17.9740
            10  C5x C    22.1591  -12.4592
            11  C1y C    24.9709  -12.8960
            12  C1a C    23.9416  -11.4857
            13  O2x O    27.1733  -15.5642
            14  C1x C    26.0864  -13.5343
            15  C7a C    26.1613  -17.5653
            16  C1z C    20.5547  -14.3913
            17  C1x C    19.4392  -16.3347
            18  O1a O    20.5375  -16.9443
            19  C7a C    22.0106  -18.6008
            20  C1y C    19.4450  -12.4648
            21  O5x O    22.1821  -11.0445
            22  O1a O    24.9767  -11.7406
            23  C1a C    27.3745  -16.8867
            24  O6a O    26.1499  -18.9628
            25  C2y C    19.4392  -13.7529
            26  C1a C    21.4284  -13.4022
            27  C1a C    21.5607  -14.8914
            28  C1y C    18.3237  -15.6851
            29  C8y C    21.9933  -19.8945
            30  O6a O    20.8365  -17.9394
            31  O7a O    18.3293  -11.8151
            32  C2y C    18.3237  -14.3913
            33  O7a O    16.8457  -16.4210
            34  C7a C    18.3293  -10.5270
            35  C1a C    17.2081  -13.7529
            36  C7a C    15.6899  -15.7540
            37  C1a C    19.4450   -9.8830
            38  O6a O    17.2196   -9.8830
            39  C1c C    14.5226  -16.4268
            40  O6a O    15.6899  -14.4143
            41  C1c C    13.3611  -15.7540
            42  O1a O    14.5226  -17.7666
            43  C8y C    12.1995  -16.4268
            44  N1b N    13.3611  -14.4143
            45  C8x C    11.0321  -15.7540
            46  C8x C    12.1995  -17.7666
            47  C5a C    12.1937  -13.7472
            48  C8x C     9.8706  -16.4268
            49  C8x C    11.0321  -18.4451
            50  C8y C    12.1937  -12.4072
            51  O5a O    11.0321  -14.4143
            52  C8x C     9.8706  -17.7666
            53  C8x C    11.0265  -11.7346
            54  C8x C    13.3553  -11.7346
            55  C8x C    11.0265  -10.3889
            56  C8x C    13.3553  -10.3889
            57  C8x C    12.1937   -9.7161
            58  C8x C    20.7048  -20.5770
            59  C8x C    20.6856  -21.9597
            60  C8x C    21.9438  -22.6671
            61  C8x C    23.1632  -21.9845
            62  C8x C    23.1816  -20.6018
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   36  39 1
            39   36  40 2
            40   39  41 1
            41   39  42 1 #Down
            42   41  43 1
            43   41  44 1 #Down
            44   43  45 2
            45   43  46 1
            46   44  47 1
            47   45  48 1
            48   46  49 2
            49   47  50 1
            50   47  51 2
            51   48  52 2
            52   50  53 1
            53   50  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57    6  13 1
            58   11  14 1
            59   20  25 1
            60   28  32 1
            61   49  52 1
            62   56  57 2
            63   29  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   29  62 1

» Japanese version   » Back

KEGG   DRUG: Phenytoin
Entry
D00512                      Drug                                   

Name
Phenytoin (JP17/USP/INN);
Dilantin (TN)
Product
  Generic
Formula
C15H12N2O2
Exact mass
252.0899
Mol weight
252.268
Structure
Simcomp
Class
Neuropsychiatric agent
 DG02031  Hydantoin antiepileptics
Metabolizing enzyme substrate
 DG01642  CYP2C9 substrate
 DG01639  CYP2C19 substrate
Metabolizing enzyme inducer
 DG02891  CYP2B6 inducer
 DG02853  CYP3A inducer
Transporter inducer
 DG01893  ABCB1 (P-GP) inducer
Remark
Same as: C07443
Therapeutic category: 1132
ATC code: N03AB02
Chemical structure group: DG00846
Product (DG00846): D00512<JP/US> D02103<JP/US>
Product (mixture): D07583<JP>
Efficacy
Antiepileptic
Comment
Hydantoin derivative
Target
SCN1A [HSA:6323] [KO:K04833]
SCN2A [HSA:6326] [KO:K04834]
SCN3A [HSA:6328] [KO:K04836]
SCN4A [HSA:6329] [KO:K04837]
SCN5A [HSA:6331] [KO:K04838]
SCN8A [HSA:6334] [KO:K04840]
SCN9A [HSA:6335] [KO:K04841]
SCN10A [HSA:6336] [KO:K04842]
SCN11A [HSA:11280] [KO:K04843]
  Pathway
hsa04728  Dopaminergic synapse
Metabolism
Enzyme: CYP2C9 [HSA:1559]; CYP2C19 [HSA:1557]
Interaction
CYP induction: CYP3A [HSA:1576 1577 1551], CYP2B6 [HSA:1555]
Transporter induction: ABCB1 [HSA:5243]
Structure map
map07033  Anticonvulsants
map07231  Sodium channel blocking drugs
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N03 ANTIEPILEPTICS
   N03A ANTIEPILEPTICS
    N03AB Hydantoin derivatives
     N03AB02 Phenytoin
      D00512  Phenytoin (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Anticonvulsants
  Sodium Channel Agents
   Phenytoin
    D00512  Phenytoin (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   113  Antiepileptics
    1132  Hydantoins
     D00512  Phenytoin (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Sodium channels
    SCN1A
     D00512  Phenytoin (JP17/USP/INN) <JP/US>
    SCN2A
     D00512  Phenytoin (JP17/USP/INN) <JP/US>
    SCN3A
     D00512  Phenytoin (JP17/USP/INN) <JP/US>
    SCN4A
     D00512  Phenytoin (JP17/USP/INN) <JP/US>
    SCN5A
     D00512  Phenytoin (JP17/USP/INN) <JP/US>
    SCN8A
     D00512  Phenytoin (JP17/USP/INN) <JP/US>
    SCN9A
     D00512  Phenytoin (JP17/USP/INN) <JP/US>
    SCN10A
     D00512  Phenytoin (JP17/USP/INN) <JP/US>
    SCN11A
     D00512  Phenytoin (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00512  Phenytoin
  D00512  Phenytoin tablets
  D00512  Phenytoin powder
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00512
 Drug transporters
  D00512
Pharmacogenomic biomarkers [br08341.html]
 Polymorphisms and mutations affecting drug response
  D00512
Prodrugs [br08324.html]
 D00512
Other DBs
CAS: 57-41-0
PubChem: 7847578
ChEBI: 8107
ChEMBL: CHEMBL16
DrugBank: DB00252
LigandBox: D00512
NIKKAJI: J2.325F
LinkDB
KCF data

ATOM        19
            1   C1z C    21.1928  -17.0796
            2   N1x N    21.6897  -15.8145
            3   C2y C    20.5391  -14.9868
            4   N2x N    19.3790  -15.7706
            5   C5x C    19.8336  -17.0686
            6   O1a O    20.5108  -13.5697
            7   O5x O    19.0059  -18.2260
            8   C8y C    22.5928  -17.0796
            9   C8x C    23.2971  -18.2998
            10  C8x C    24.6971  -18.2999
            11  C8x C    25.3972  -17.0875
            12  C8x C    24.6928  -15.8673
            13  C8x C    23.2928  -15.8672
            14  C8y C    21.1928  -18.4796
            15  C8x C    19.9931  -19.1723
            16  C8x C    19.9932  -20.5723
            17  C8x C    21.2057  -21.2722
            18  C8x C    22.4053  -20.5795
            19  C8x C    22.4052  -19.1795
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     5   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1

» Japanese version   » Back

KEGG   DRUG: Prazosin
Entry
D08411                      Drug                                   

Name
Prazosin (INN);
Minipress (TN)
Formula
C19H21N5O4
Exact mass
383.1594
Mol weight
383.4011
Structure
Simcomp
Class
Cardiovascular agent
 DG01739  Peripherally-acting antiadrenergic
 DG01466  Adrenergic receptor antagonist
  DG01465  alpha-Adrenergic receptor antagonist
   DG01457  alpha1-Adrenergic receptor antagonist
Transporter inhibitor
 DG02881  SLC22A3 (OCT3) inhibitor
Remark
Same as: C07368
ATC code: C02CA01
Chemical structure group: DG00253
Product (DG00253): D00609<JP/US>
Efficacy
Antihypertensive, Vasodilator (peripheric), alpha1-Adrenergic receptor antagonist
Comment
Prazosin derivative
Target
ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
Interaction
Transporter inhibition: SLC22A3 [HSA:6581]
Structure map
map07215  alpha-Adrenergic receptor agonists/antagonists
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C02 ANTIHYPERTENSIVES
   C02C ANTIADRENERGIC AGENTS, PERIPHERALLY ACTING
    C02CA Alpha-adrenoreceptor antagonists
     C02CA01 Prazosin
      D08411  Prazosin (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1
     D08411  Prazosin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D08411
Other DBs
CAS: 19216-56-9
PubChem: 96025097
ChEBI: 8364
ChEMBL: CHEMBL2
DrugBank: DB00457
PDB-CCD: XRA[PDBj]
LigandBox: D08411
NIKKAJI: J10.000E
LinkDB
KCF data

ATOM        28
            1   C8y C    27.1600  -19.6700
            2   C8y C    27.1600  -18.2700
            3   C8x C    28.3500  -20.3700
            4   C8y C    25.9000  -20.3700
            5   N5x N    25.9000  -17.5700
            6   C8x C    28.3500  -17.5700
            7   C8y C    29.5400  -19.6700
            8   N5x N    24.7100  -19.6700
            9   N1a N    25.9000  -21.7700
            10  C8y C    24.7100  -18.2700
            11  C8y C    29.5400  -18.2700
            12  O2a O    30.8000  -20.3700
            13  N1y N    23.5200  -17.5700
            14  O2a O    30.8000  -17.5700
            15  C1a C    31.9900  -19.6700
            16  C1x C    23.5200  -16.2400
            17  C1x C    22.2600  -18.2700
            18  C1a C    31.9900  -18.2700
            19  C1x C    22.2600  -15.4700
            20  C1x C    21.0700  -17.5700
            21  N1y N    21.0700  -16.2400
            22  C5a C    19.8800  -15.4700
            23  C8y C    18.6200  -16.2400
            24  O5a O    19.8800  -14.0700
            25  C8x C    18.2700  -17.5700
            26  O2x O    17.5000  -15.4000
            27  C8x C    16.8700  -17.5700
            28  C8x C    16.3800  -16.3100
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28    7  11 1
            29    8  10 1
            30   20  21 1
            31   27  28 2

» Japanese version   » Back

KEGG   DRUG: Quinidine
Entry
D08458                      Drug                                   

Name
Quinidine (BAN);
Kinidin (TN)
Formula
C20H24N2O2
Exact mass
324.1838
Mol weight
324.4168
Structure
Simcomp
Source
Cinchona calisaya [TAX:153742], Cinchona succirubra, Cinchona calisaya
Class
Cardiovascular agent
 DG01653  Antiarrhythmics
  DG01652  Class I antiarrhythmic agent
   DG01649  Class Ia antiarrhythmic agent
Remark
Same as: C06527
ATC code: C01BA01
Chemical structure group: DG00192
Product (DG00192): D00642<US> D02272<JP/US>
Efficacy
Antiarrhythmic, Antimalarial, Sodium channel blocker
Comment
Cinchona lkaloid
Target
SCN1A [HSA:6323] [KO:K04833]
SCN2A [HSA:6326] [KO:K04834]
SCN3A [HSA:6328] [KO:K04836]
SCN4A [HSA:6329] [KO:K04837]
SCN5A [HSA:6331] [KO:K04838]
SCN8A [HSA:6334] [KO:K04840]
SCN9A [HSA:6335] [KO:K04841]
SCN10A [HSA:6336] [KO:K04842]
SCN11A [HSA:11280] [KO:K04843]
  Pathway
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04728  Dopaminergic synapse
Interaction
Structure map
map07025  Quinolines
map07037  Antiarrhythmic drugs
map07231  Sodium channel blocking drugs
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01B ANTIARRHYTHMICS, CLASS I AND III
    C01BA Antiarrhythmics, class Ia
     C01BA01 Quinidine
      D08458  Quinidine (BAN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Sodium channels
    SCN1A
     D08458  Quinidine (BAN)
    SCN2A
     D08458  Quinidine (BAN)
    SCN3A
     D08458  Quinidine (BAN)
    SCN4A
     D08458  Quinidine (BAN)
    SCN5A
     D08458  Quinidine (BAN)
    SCN8A
     D08458  Quinidine (BAN)
    SCN9A
     D08458  Quinidine (BAN)
    SCN10A
     D08458  Quinidine (BAN)
    SCN11A
     D08458  Quinidine (BAN)
Other DBs
CAS: 56-54-2
PubChem: 96025144
ChEBI: 28593
ChEMBL: CHEMBL1294 CHEMBL1358565 CHEMBL21578
DrugBank: DB00908
PDB-CCD: QDN[PDBj]
LigandBox: D08458
NIKKAJI: J4.570E
LinkDB
KCF data

ATOM        24
            1   C8y C    25.2071  -26.8235
            2   C8y C    26.4637  -26.1254
            3   C8y C    25.2071  -28.2197
            4   C8x C    24.0203  -26.1254
            5   C1c C    26.4637  -24.7292
            6   C8x C    27.6505  -26.8235
            7   C8x C    24.0203  -28.9178
            8   N5x N    26.3939  -28.9178
            9   C8y C    22.7637  -26.8235
            10  C1y C    27.6505  -24.0311
            11  O1a O    25.2071  -24.0311
            12  C8x C    27.6505  -28.2197
            13  C8x C    22.7637  -28.2197
            14  O2a O    21.5769  -26.1254
            15  N1y N    29.1165  -23.1235
            16  C1x C    26.9524  -22.9839
            17  C1a C    21.5769  -24.7292
            18  C1x C    29.1165  -21.8669
            19  C1x C    30.5825  -23.9613
            20  C1y C    28.3486  -22.1462
            21  C1y C    28.3486  -21.1688
            22  C1x C    29.8844  -22.8443
            23  C2b C    27.7901  -19.8424
            24  C2a C    28.6976  -18.7254
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 1
            26   20  21 1
            27   20  22 1

» Japanese version   » Back

KEGG   DRUG: Ritonavir
Entry
D00427                      Drug                                   

Name
Ritonavir (JAN/USP/INN);
Norvir (TN)
  Abbr
RTV
Product
  Generic
Formula
C37H48N6O5S2
Exact mass
720.3128
Mol weight
720.9442
Structure
Simcomp
Class
Antiviral
 DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
 DG01633  CYP3A substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A inhibitor
Metabolizing enzyme inducer
 DG01637  CYP1A2 inducer
 DG02886  CYP2C9 inducer
 DG02885  CYP2C19 inducer
Remark
Same as: C07240
Therapeutic category: 6250
ATC code: J05AE03
Product: D00427<JP/US>
Product (mixture): D02498<JP/US> D10582<US>
Efficacy
Antiviral, HIV protease inhibitor
  Disease
HIV-1 infection [DS:H01563]
Target
HIV protease [KO:K22599]
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551], CYP2D6 [HSA:1565]
Interaction
CYP induction: CYP1A2 [HSA:1544], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
CYP inhibition: CYP3A [HSA:1576 1577 1551]
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE03 Ritonavir
      D00427  Ritonavir (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors (PI)
   Ritonavir
    D00427  Ritonavir (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D00427  Ritonavir (JAN/USP/INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00427
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00427
Other DBs
CAS: 155213-67-5
PubChem: 7847493
ChEBI: 45409
ChEMBL: CHEMBL160871 CHEMBL163
DrugBank: DB00503
PDB-CCD: RIT[PDBj]
LigandBox: D00427
NIKKAJI: J659.314C
LinkDB
KCF data

ATOM        50
            1   C1c C    33.1164  -17.1963
            2   C1b C    33.1237  -18.5903
            3   C1b C    34.3298  -16.5030
            4   N1b N    31.9103  -16.5103
            5   C8y C    34.1059  -19.5798
            6   C1c C    35.5358  -17.1892
            7   C5a C    30.7041  -17.2037
            8   C8x C    33.3982  -20.7786
            9   C8x C    35.4926  -19.5868
            10  C1c C    36.7348  -16.4960
            11  O1a O    35.5431  -18.5831
            12  C1c C    29.4983  -16.5175
            13  O5a O    30.7041  -18.5975
            14  C8x C    34.0915  -21.9846
            15  C8x C    36.1859  -20.7931
            16  C1b C    36.7348  -15.0948
            17  N1b N    37.9408  -17.1819
            18  N1b N    28.2849  -17.2108
            19  C1c C    29.4909  -14.6983
            20  C8x C    35.4782  -21.9919
            21  C8y C    35.5212  -14.3942
            22  C7a C    39.1540  -16.4886
            23  C5a C    27.0787  -16.5247
            24  C1a C    30.7041  -13.9977
            25  C1a C    28.2776  -13.9977
            26  C8x C    35.5212  -13.0004
            27  C8x C    34.3225  -15.1019
            28  O7a O    40.3603  -17.1748
            29  O6a O    39.1465  -15.0875
            30  N1c N    25.8799  -17.2181
            31  O5a O    27.0787  -15.1237
            32  C8x C    34.3153  -12.3071
            33  C8x C    33.1092  -14.4013
            34  C1b C    41.5663  -16.4815
            35  C1b C    24.6737  -16.5321
            36  C1a C    25.8799  -18.6120
            37  C8x C    33.1092  -13.0075
            38  C8y C    42.7723  -17.1675
            39  C8y C    23.4604  -17.2252
            40  C8x C    42.7653  -18.5615
            41  S2x S    44.1013  -16.7485
            42  N5x N    22.1171  -16.8642
            43  C8x C    23.4626  -18.6191
            44  N5x N    44.0868  -18.9947
            45  C8x C    44.9100  -17.8754
            46  C8y C    21.3445  -18.0341
            47  S2x S    22.2256  -19.1175
            48  C1c C    19.9506  -18.0296
            49  C1a C    19.1994  -16.8594
            50  C1a C    19.3149  -19.2789
BOND        53
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 2
            26   21  27 1
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   23  31 2
            31   26  32 1
            32   27  33 2
            33   28  34 1
            34   30  35 1
            35   30  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   38  40 2
            40   38  41 1
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44   41  45 1
            45   42  46 2
            46   43  47 1
            47   46  48 1
            48   48  49 1
            49   48  50 1
            50   15  20 1
            51   33  37 1
            52   44  45 2
            53   46  47 1

» Japanese version   » Back

KEGG   DRUG: Saquinavir
Entry
D00429                      Drug                                   

Name
Saquinavir (JAN/USP/INN);
Fortovase (TN)
Formula
C38H50N6O5
Exact mass
670.3843
Mol weight
670.8408
Structure
Simcomp
Class
Antiviral
 DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
ATC code: J05AE01
Chemical structure group: DG00653
Product (DG00653): D01160<US>
Efficacy
Antiviral, HIV protease inhibitor
Target
HIV protease [KO:K22599]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE01 Saquinavir
      D00429  Saquinavir (JAN/USP/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00429
 Drug transporters
  D00429
Other DBs
CAS: 127779-20-8
PubChem: 7847495
ChEBI: 63621
ChEMBL: CHEMBL114 CHEMBL296480
DrugBank: DB01232
PDB-CCD: ROC[PDBj]
LigandBox: D00429
NIKKAJI: J378.898I
LinkDB
KCF data

ATOM        49
            1   N1y N    24.0731  -16.9101
            2   C1y C    25.2808  -16.2076
            3   C1x C    24.0673  -18.3038
            4   C1b C    22.8652  -16.2076
            5   C1x C    26.4828  -16.9101
            6   C5a C    25.2808  -14.8139
            7   C1y C    25.2750  -18.9889
            8   C1c C    21.6575  -16.9043
            9   C1y C    26.4828  -18.3038
            10  N1b N    26.4886  -14.1230
            11  O5a O    24.0847  -14.1171
            12  C1x C    25.2692  -20.3768
            13  C1c C    20.4496  -16.2018
            14  O1a O    21.6516  -18.2980
            15  C1x C    27.6789  -19.0005
            16  C1d C    27.6965  -14.8198
            17  C1x C    26.4712  -21.0852
            18  C1b C    20.4555  -14.8023
            19  N1b N    19.2419  -16.8928
            20  C1x C    27.6673  -20.3942
            21  C8y C    21.6424  -14.1128
            22  C5a C    18.0456  -16.1959
            23  C8x C    23.0362  -14.1593
            24  C8x C    20.9740  -12.8899
            25  C1c C    16.8379  -16.8811
            26  O5a O    18.0456  -14.7966
            27  C8x C    23.7705  -12.9681
            28  C8x C    21.7086  -11.6986
            29  N1b N    15.6302  -16.1843
            30  C1b C    16.8321  -18.6232
            31  C8x C    23.1033  -11.6623
            32  C5a C    14.4223  -16.8754
            33  C5a C    18.0399  -19.3316
            34  C8y C    13.2203  -16.1843
            35  O5a O    14.4223  -18.2688
            36  N1a N    18.0399  -20.7253
            37  O5a O    19.2476  -18.6405
            38  N5x N    12.0067  -16.8695
            39  C8x C    13.2262  -14.7850
            40  C8y C    10.8687  -16.1727
            41  C8x C    12.0183  -14.0823
            42  C8y C    10.8805  -14.7733
            43  C8x C     9.6027  -16.8695
            44  C8x C     9.6027  -14.0765
            45  C8x C     8.3950  -16.1727
            46  C8x C     8.3950  -14.7733
            47  C1a C    28.9034  -15.5166
            48  C1a C    28.3871  -13.6232
            49  C1a C    26.9938  -16.0371
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   13  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 2
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 1 #Down
            30   27  31 2
            31   29  32 1
            32   30  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   33  37 2
            37   34  38 2
            38   34  39 1
            39   38  40 1
            40   39  41 2
            41   40  42 1
            42   40  43 2
            43   42  44 2
            44   43  45 1
            45   44  46 1
            46    7   9 1
            47   17  20 1
            48   28  31 1
            49   41  42 1
            50   45  46 2
            51   16  47 1
            52   16  48 1
            53   16  49 1

» Japanese version   » Back

KEGG   DRUG: Sparfloxacin
Entry
D00590                      Drug                                   

Name
Sparfloxacin (JAN/USAN/INN);
Zagam (TN)
  Abbr
SPX
Formula
C19H22F2N4O3
Exact mass
392.166
Mol weight
392.3998
Structure
Simcomp
Class
Antibacterial
 DG01550  Quinolone
  DG01549  Fluoroquinolone
Other
 DG01529  Topoisomerase inhibitor
  DG01528  Topoisomerase IV inhibitor
Remark
Same as: C07662
ATC code: J01MA09
Efficacy
Antibacterial, Nucleic acid biosynthesis inhibitor
Target
DNA gyrase [KO:K02469 K02470]
topoisomerase IV [KO:K02621 K02622]
Interaction
Structure map
map07014  Quinolones
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01M QUINOLONE ANTIBACTERIALS
    J01MA Fluoroquinolones
     J01MA09 Sparfloxacin
      D00590  Sparfloxacin (JAN/USAN/INN)
Other DBs
CAS: 110871-86-8
PubChem: 7847656
ChEBI: 9212
ChEMBL: CHEMBL850
DrugBank: DB01208
LigandBox: D00590
NIKKAJI: J324.247A
LinkDB
KCF data

ATOM        28
            1   C8y C    26.0849  -16.6263
            2   C8y C    26.1375  -15.2275
            3   N4y N    27.3731  -17.3141
            4   C8y C    24.9428  -17.3375
            5   C8y C    27.3440  -14.5222
            6   C8y C    24.9312  -14.5339
            7   C1y C    27.3614  -18.7246
            8   C8x C    28.5739  -16.6030
            9   C8y C    23.7246  -16.6437
            10  X   F    24.9312  -18.7420
            11  C8y C    28.5622  -15.2042
            12  O5x O    27.3790  -13.1236
            13  C8y C    23.7189  -15.2392
            14  N1a N    24.9138  -13.1353
            15  C1x C    28.0492  -19.9427
            16  C1x C    26.6447  -19.9251
            17  C6a C    29.7626  -14.5107
            18  X   F    22.5008  -14.5456
            19  O6a O    30.9691  -15.2159
            20  O6a O    29.7509  -13.1120
            21  N1y N    22.5208  -17.3469
            22  C1x C    21.2917  -16.6454
            23  C1y C    20.0833  -17.3513
            24  N1x N    20.0904  -18.7507
            25  C1y C    21.3196  -19.4521
            26  C1x C    22.5279  -18.7462
            27  C1a C    21.3263  -20.8301
            28  C1a C    18.8612  -16.6540
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   11  17 1
            17   13  18 1
            18   17  19 1
            19   17  20 2
            20    8  11 2
            21    9  13 1
            22   15  16 1
            23    9  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   25  27 1 #Up
            31   23  28 1 #Up

» Japanese version   » Back

KEGG   DRUG: Terfenadine
Entry
D00521                      Drug                                   

Name
Terfenadine (JAN/USAN/INN);
Seldane (TN)
Formula
C32H41NO2
Exact mass
471.3137
Mol weight
471.6734
Structure
Simcomp
Class
Anti-allergic agent
 DG01557  Histamine receptor antagonist
  DG01482  Histamine receptor H1 antagonist
Metabolizing enzyme substrate
 DG01633  CYP3A substrate
Remark
Same as: C07463
ATC code: R06AX12
Efficacy
Antiallergic, H1 receptor antagonist
Target
HRH1 [HSA:3269] [KO:K04149]
KCNH2 [HSA:3757] [KO:K04905]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04750  Inflammatory mediator regulation of TRP channels
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
Structure map
map07212  Histamine H1 receptor antagonists
map07232  Potassium channel blocking and opening drugs
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 R RESPIRATORY SYSTEM
  R06 ANTIHISTAMINES FOR SYSTEMIC USE
   R06A ANTIHISTAMINES FOR SYSTEMIC USE
    R06AX Other antihistamines for systemic use
     R06AX12 Terfenadine
      D00521  Terfenadine (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH1
     D00521  Terfenadine (JAN/USAN/INN)
 Ion channels
  Voltage-gated ion channels
   Potassium channels
    KCNH2
     D00521  Terfenadine (JAN/USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00521
Other DBs
CAS: 50679-08-8
PubChem: 7847587
ChEBI: 9453
ChEMBL: CHEMBL17157
DrugBank: DB00342
LigandBox: D00521
NIKKAJI: J9.749G
LinkDB
KCF data

ATOM        35
            1   C8x C     8.2600  -16.8700
            2   C8x C     8.2600  -18.2700
            3   C8x C     9.4724  -18.9700
            4   C8x C    10.6849  -18.2700
            5   C8y C    10.6849  -16.8700
            6   C8x C     9.4724  -16.1700
            7   C8x C    13.1097  -18.2700
            8   C8y C    13.1097  -16.8700
            9   C1d C    11.8973  -16.1700
            10  C8x C    14.3222  -18.9700
            11  C8x C    15.5346  -18.2700
            12  C8x C    15.5346  -16.8700
            13  C8x C    14.3222  -16.1700
            14  C1y C    11.8973  -14.7700
            15  C1x C    13.1118  -14.0688
            16  C1x C    13.1118  -12.6688
            17  N1y N    11.8993  -11.9688
            18  C1x C    10.6849  -12.6700
            19  C1x C    10.6849  -14.0700
            20  O1a O    10.6849  -15.4700
            21  C1b C    11.8993  -10.5700
            22  C1b C    13.1123   -9.8697
            23  C1b C    14.3080  -10.5602
            24  C1c C    15.4952   -9.8749
            25  C8y C    16.6865  -10.5629
            26  O1a O    15.4954   -8.4702
            27  C8x C    16.6865  -11.9697
            28  C8x C    17.8989  -12.6698
            29  C8y C    19.1113  -11.9698
            30  C8x C    19.1114  -10.5630
            31  C8x C    17.8990   -9.8629
            32  C1d C    20.3228  -12.6693
            33  C1a C    21.5352  -13.3693
            34  C1a C    19.6170  -13.8921
            35  C1a C    21.0166  -11.4673
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    9  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   29  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1

» Japanese version   » Back

KEGG   DRUG: Tetracycline
Entry
D00201                      Drug                                   

Name
Tetracycline (JAN/USP/INN);
Sumycin (TN)
Formula
C22H24N2O8
Exact mass
444.1533
Mol weight
444.4346
Structure
Simcomp
Class
Antibacterial
 DG01197  Tetracycline antibiotic
Remark
Same as: C06570
ATC code: A01AB13 D06AA04 J01AA07 S01AA09 S02AA08 S03AA02
Chemical structure group: DG00005
Product (DG00005): D02122<JP/US>
Efficacy
Antibacterial, Amebicide, Antirickettsial, Protein biosynthesis inhibitor
Target
30S ribosomal subunit
  Pathway
ko03010  Ribosome
Interaction
Biosynthesis
map00253  Tetracycline biosynthesis
map01057  Biosynthesis of type II polyketide products
Structure map
map07019  Tetracyclines
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A01 STOMATOLOGICAL PREPARATIONS
   A01A STOMATOLOGICAL PREPARATIONS
    A01AB Antiinfectives and antiseptics for local oral treatment
     A01AB13 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
 D DERMATOLOGICALS
  D06 ANTIBIOTICS AND CHEMOTHERAPEUTICS FOR DERMATOLOGICAL USE
   D06A ANTIBIOTICS FOR TOPICAL USE
    D06AA Tetracycline and derivatives
     D06AA04 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01A TETRACYCLINES
    J01AA Tetracyclines
     J01AA07 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AA Antibiotics
     S01AA09 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
  S02 OTOLOGICALS
   S02A ANTIINFECTIVES
    S02AA Antiinfectives
     S02AA08 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
  S03 OPHTHALMOLOGICAL AND OTOLOGICAL PREPARATIONS
   S03A ANTIINFECTIVES
    S03AA Antiinfectives
     S03AA02 Tetracycline
      D00201  Tetracycline (JAN/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Tetracycline
    D00201  Tetracycline (JAN/USP/INN)
Other DBs
CAS: 60-54-8
PubChem: 7847269
ChEBI: 27902
ChEMBL: CHEMBL1440 CHEMBL1485984 CHEMBL198
DrugBank: DB00759
PDB-CCD: TAC[PDBj]
LigandBox: D00201
NIKKAJI: J209.316B
LinkDB
KCF data

ATOM        32
            1   C1y C    26.1736  -17.5845
            2   C1z C    26.1561  -18.9842
            3   C1x C    24.9730  -16.8757
            4   C1y C    27.3977  -16.9051
            5   C2y C    24.9438  -19.6696
            6   C5x C    27.3568  -19.6988
            7   O1a O    26.1385  -20.3782
            8   C1y C    23.7548  -17.5611
            9   C2y C    28.5925  -17.6197
            10  N1c N    27.4152  -15.5052
            11  C2y C    23.7431  -18.9608
            12  O1a O    24.9378  -21.0751
            13  C2y C    28.5750  -19.0194
            14  O5x O    27.4034  -21.0985
            15  C1z C    22.5424  -16.8582
            16  O1a O    29.8166  -16.9403
            17  C1a C    28.6393  -14.8201
            18  C1a C    26.2146  -14.7849
            19  C5x C    22.5307  -19.6579
            20  C5a C    29.7756  -19.7340
            21  C8y C    21.3301  -17.5551
            22  C1a C    22.5482  -15.4585
            23  C8y C    21.3241  -18.9550
            24  O5x O    22.5307  -21.0635
            25  N1a N    30.9997  -19.0546
            26  O5a O    29.7581  -21.1396
            27  C8x C    20.1177  -16.8523
            28  C8y C    20.1177  -19.6579
            29  C8x C    18.8995  -17.5551
            30  C8x C    18.8995  -18.9550
            31  O1a O    20.1234  -21.0576
            32  O1a O    21.3300  -16.1582
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   23  28 2
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31    8  11 1
            32    9  13 2
            33   21  23 1
            34   29  30 2
            35   15  32 1 #Up

» Japanese version   » Back

KEGG   DRUG: Technetium Tc 99m tetrofosmin
Entry
D06050                      Drug                                   

Name
Technetium Tc 99m tetrofosmin (USP);
Technetium (99mTc) tetrofosmin;
Tetrofosmin 99mTc-complex
Product
Remark
Therapeutic category: 4300
ATC code: V09GA02
Product: D06050<JP/US>
Efficacy
Diagnostic aid, Radioactive agent
Comment
Component of Myoview kit (TN)
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V09 DIAGNOSTIC RADIOPHARMACEUTICALS
   V09G CARDIOVASCULAR SYSTEM
    V09GA Technetium (99mTc) compounds
     V09GA02 Technetium (99mTc) tetrofosmin
      D06050  Technetium Tc 99m tetrofosmin (USP) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  43  Radioactive drugs
   430  Radioactive drugs
    4300  Radioactive drugs
     D06050  Technetium Tc 99m tetrofosmin (USP)
Other DBs
CAS: 127455-27-0
PubChem: 47207708
LinkDB

» Japanese version   » Back

KEGG   DRUG: Topotecan
Entry
D08618                      Drug                                   

Name
Topotecan (BAN);
Hycamtin (TN)
Formula
C23H23N3O5
Exact mass
421.1638
Mol weight
421.4458
Structure
Simcomp
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
 DG02920  ABCC4 substrate
 DG01913  ABCG2 (BCRP) substrate
Remark
Same as: C11158
ATC code: L01XX17
Chemical structure group: DG00725
Product (DG00725): D02168<JP/US>
Efficacy
Antineoplastic, Topoisomerase I inhibitor
Comment
Camptothecin derivative
Target
TOP1 [HSA:7150] [KO:K03163]
Metabolism
Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], ABCC4 [HSA:10257]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX17 Topotecan
      D08618  Topotecan (BAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D08618  Topotecan (BAN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D08618
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D08618
Other DBs
CAS: 123948-87-8
PubChem: 96025302
ChEBI: 63632
ChEMBL: CHEMBL84
DrugBank: DB01030
PDB-CCD: TTC[PDBj]
LigandBox: D08618
NIKKAJI: J362.027A
LinkDB
KCF data

ATOM        31
            1   C8y C    27.7200  -17.8500
            2   C8x C    26.1100  -20.0900
            3   C8y C    28.2800  -19.1100
            4   O5x O    28.5600  -16.6600
            5   C8y C    27.4400  -20.2300
            6   C1x C    29.6800  -19.2500
            7   C1z C    28.0700  -21.4900
            8   O7x O    30.2400  -20.5100
            9   C7x C    29.4000  -21.6300
            10  C1b C    26.6000  -21.3500
            11  O1a O    28.6300  -22.8200
            12  O6a O    30.0300  -22.9600
            13  C1a C    25.7600  -22.5400
            14  C8y C    25.4800  -18.8300
            15  N4y N    26.3200  -17.7100
            16  C1x C    25.4800  -16.5900
            17  C8y C    24.1500  -18.4100
            18  C8y C    24.1500  -17.0100
            19  C8x C    22.9600  -16.3100
            20  N5x N    22.9600  -19.1100
            21  C8y C    21.7700  -18.4100
            22  C8y C    21.7700  -17.0100
            23  C8y C    20.5800  -16.3800
            24  C8y C    19.3900  -17.0800
            25  C8x C    19.3900  -18.4100
            26  C8x C    20.5800  -19.1100
            27  C1b C    20.5800  -14.9800
            28  N1c N    19.3900  -14.2800
            29  C1a C    19.3900  -12.8800
            30  C1a C    18.2000  -14.9800
            31  O1a O    18.1300  -16.3800
BOND        35
            1    14   2 2
            2    14  15 1
            3    15  16 1
            4    16  18 1
            5    17  14 1
            6     1   3 1
            7     1   4 2
            8     2   5 1
            9     3   6 1
            10   17  18 2
            11   18  19 1
            12   19  22 2
            13   21  20 2
            14   20  17 1
            15    5   7 1
            16    6   8 1
            17    7   9 1
            18    7  10 1 #Down
            19    7  11 1 #Up
            20    9  12 2
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  21 1
            27   23  27 1
            28   10  13 1
            29   27  28 1
            30    3   5 2
            31   28  29 1
            32    8   9 1
            33   28  30 1
            34   15   1 1
            35   24  31 1

» Japanese version   » Back

KEGG   DRUG: Vecuronium bromide
Entry
D00767                      Drug                                   

Name
Vecuronium bromide (JAN/USP/INN);
Norcuron (TN)
Product
  Generic
Formula
C34H57N2O4. Br
Exact mass
636.3502
Mol weight
637.7314
Structure
Simcomp
Class
Other
 DG02029  Muscle relaxant
  DG01696  Peripherally-acting muscle relaxant
   DG01742  Quaternary ammonium compound type muscle relaxant
 DG01696  Peripherally-acting muscle relaxant
  DG01742  Quaternary ammonium compound type muscle relaxant
Remark
Therapeutic category: 1229
ATC code: M03AC03
Chemical structure group: DG00770
Product (DG00770): D00767<JP/US>
Efficacy
Skeletal muscle relaxant, Neuromuscular blocking agent, Muscarinic acetylcholine receptor antagonist
Comment
Quaternary ammonium compound
Target
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Structure map
map07221  Nicotinic cholinergic receptor antagonists
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M03 MUSCLE RELAXANTS
   M03A MUSCLE RELAXANTS, PERIPHERALLY ACTING AGENTS
    M03AC Other quaternary ammonium compounds
     M03AC03 Vecuronium
      D00767  Vecuronium bromide (JAN/USP/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  12  Agents affecting peripheral nervous system
   122  Skeletal muscle relaxants
    1229  Others
     D00767  Vecuronium bromide (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Acetylcholine (nicotinic)
    CHRN (neuronal type)
     D00767  Vecuronium bromide (JAN/USP/INN) <JP/US>
Other DBs
CAS: 50700-72-6
PubChem: 7847832
ChEBI: 9940
ChEMBL: CHEMBL1200629
LigandBox: D00767
NIKKAJI: J356.147J
LinkDB
KCF data

ATOM        41
            1   C1z C    20.4325  -15.3326
            2   C1y C    20.4151  -16.7073
            3   C1y C    21.6333  -14.6597
            4   C1x C    19.2549  -14.6365
            5   C1a C    20.4211  -13.9577
            6   C1y C    19.2319  -17.3802
            7   C1x C    22.7993  -16.7362
            8   C1y C    22.8109  -15.3615
            9   O7a O    21.6217  -12.9366
            10  C1x C    18.0658  -15.3151
            11  C1y C    18.0543  -16.6841
            12  C1x C    19.2319  -18.7492
            13  N2y N    24.0060  -14.6886 #+
            14  C7a C    20.4325  -12.2520
            15  C1z C    16.8596  -17.3629
            16  C1x C    18.0427  -19.4337
            17  C1x C    25.1951  -15.3731
            18  C1x C    24.0060  -13.3196
            19  C1a C    24.0001  -16.0633
            20  C1a C    19.2433  -12.9366
            21  O6a O    20.4211  -10.8773
            22  C1y C    16.8536  -18.7376
            23  C1x C    15.6701  -16.6783
            24  C1a C    16.8476  -15.9939
            25  C1x C    26.3843  -14.6886
            26  C1x C    25.2009  -12.6350
            27  C1x C    15.6701  -19.4278
            28  C1y C    14.4809  -17.3629
            29  C1x C    26.3843  -13.3196
            30  C1y C    14.4809  -18.7376
            31  N1y N    13.2975  -16.6841
            32  O7a O    13.2860  -19.4164
            33  C1x C    13.2975  -15.3093
            34  C1x C    12.1025  -17.3686
            35  C7a C    13.2860  -20.7852
            36  C1x C    12.1025  -14.6248
            37  C1x C    10.9134  -16.6841
            38  C1a C    12.0967  -21.4640
            39  O6a O    14.4751  -21.4640
            40  C1x C    10.9134  -15.3093
            41  X   Br   23.9581  -17.9438 #-
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 1
            23   15  24 1 #Up
            24   17  25 1
            25   18  26 1
            26   22  27 1
            27   23  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1 #Up
            31   30  32 1 #Down
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 1
            38   35  39 2
            39   36  40 1
            40    7   8 1
            41   10  11 1
            42   16  22 1
            43   26  29 1
            44   28  30 1
            45   37  40 1

» Japanese version   » Back

KEGG   DRUG: Verapamil
Entry
D02356                      Drug                                   

Name
Verapamil (USAN/INN)
Formula
C27H38N2O4
Exact mass
454.2832
Mol weight
454.6016
Structure
Simcomp
Class
Cardiovascular agent
 DG01653  Antiarrhythmics
  DG01807  Phenylalkylamine derivative
Other
 DG01575  Calcium channel blocker
  DG01496  Calcium channel L type blocker
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Transporter inhibitor
 DG01622  ABCB1 (P-GP) inhibitor
Remark
Same as: C07188
ATC code: C08DA01
Chemical structure group: DG00329
Product (DG00329): D00619<JP/US>
Efficacy
Antiarrhythmic, Vasodilator, Calcium channel blocker
Comment
Phenylalkylamine derivative
Target
CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
  Pathway
hsa04010  MAPK signaling pathway
hsa04020  Calcium signaling pathway
hsa04260  Cardiac muscle contraction
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Transporter inhibition: ABCB1 [HSA:5243]
Structure map
map07036  Calcium channel blocking drugs
map07037  Antiarrhythmic drugs
map07048  Antimigraines
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C08 CALCIUM CHANNEL BLOCKERS
   C08D SELECTIVE CALCIUM CHANNEL BLOCKERS WITH DIRECT CARDIAC EFFECTS
    C08DA Phenylalkylamine derivatives
     C08DA01 Verapamil
      D02356  Verapamil (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Calcium channels
    CACNA1-L
     D02356  Verapamil (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02356
 Drug transporters
  D02356
Other DBs
CAS: 52-53-9
PubChem: 7849415
ChEBI: 77733 9948
ChEMBL: CHEMBL6966
DrugBank: DB00661
LigandBox: D02356
NIKKAJI: J4.132G
LinkDB
KCF data

ATOM        33
            1   C1d C    21.2293  -18.3108
            2   C8y C    20.0265  -19.0115
            3   C1b C    22.4436  -19.0056
            4   C1c C    21.2001  -16.9563
            5   C8x C    18.8122  -18.3108
            6   C8x C    20.0265  -20.4125
            7   C1b C    23.6580  -18.3049
            8   C1a C    22.4146  -16.2441
            9   C1a C    19.9916  -16.2557
            10  C8y C    17.5979  -19.0115
            11  C8x C    18.8122  -21.1190
            12  C1b C    24.8665  -18.9939
            13  C8y C    17.5979  -20.4125
            14  O2a O    16.3778  -18.3108
            15  N1c N    26.0808  -18.2991
            16  O2a O    16.3778  -21.1190
            17  C1a C    15.1634  -19.0115
            18  C1b C    27.2951  -18.9881
            19  C1a C    26.0808  -16.8455
            20  C1a C    15.1634  -20.4183
            21  C1b C    28.5094  -18.2932
            22  C8y C    29.7120  -18.9822
            23  C8x C    30.9265  -18.2815
            24  C8x C    29.6480  -20.3775
            25  C8y C    32.1351  -18.9764
            26  C8x C    30.9322  -21.0781
            27  C8y C    32.1409  -20.3716
            28  O2a O    33.3493  -18.2700
            29  O2a O    33.3610  -21.0722
            30  C1a C    34.5695  -18.9647
            31  C1a C    34.5752  -20.3658
            32  C3b C    21.2293  -19.7108
            33  N3a N    21.2293  -21.1108
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   11  13 1
            32   26  27 2
            33    1  32 1
            34   32  33 3

» Japanese version   » Back

KEGG   DRUG: Vinblastine
Entry
D08675                      Drug                                   

Name
Vinblastine (INN);
Vinblastina (TN)
Formula
C46H58N4O9
Exact mass
810.4204
Mol weight
810.9741
Structure
Simcomp
Source
Catharanthus roseus [TAX:4058]
Class
Antineoplastic
 DG01965  Antineoplastic, vinca alkaloid
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C07201
ATC code: L01CA01
Chemical structure group: DG00689
Product (DG00689): D01068<JP/US>
Efficacy
Antineoplastic, Tubulin polymerization inhibitor
Comment
Vinca alkaloid
Target
  Pathway
hsa04540  Gap junction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
map07046  Immunosuppressive agents
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CA Vinca alkaloids and analogues
     L01CA01 Vinblastine
      D08675  Vinblastine (INN)
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D08675  Vinblastine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08675
Other DBs
CAS: 865-21-4
PubChem: 96025358
ChEBI: 27375
ChEMBL: CHEMBL22969
DrugBank: DB00570
LigandBox: D08675
NIKKAJI: J10.131A
LinkDB
KCF data

ATOM        59
            1   C1z C    19.1800  -16.6600
            2   C8y C    18.0600  -15.8900
            3   C1x C    20.4400  -15.8900
            4   C7a C    18.8300  -17.9200
            5   C8y C    18.0600  -14.4900
            6   N4x N    16.9400  -16.5200
            7   C1y C    20.4400  -14.6300
            8   O7a O    17.3600  -18.4100
            9   O6a O    19.6700  -18.9700
            10  C8y C    15.7500  -14.4900
            11  C1x C    17.2900  -13.3700
            12  C8y C    15.7500  -15.8900
            13  C1x C    19.3200  -14.0000
            14  C1a C    16.5200  -19.8100
            15  C8x C    14.5600  -13.8600
            16  C1x C    18.0600  -12.3900
            17  C8x C    14.5600  -16.5200
            18  N1y N    19.3200  -12.7400
            19  C8x C    13.5100  -14.4900
            20  C8x C    13.5100  -15.8900
            21  C1x C    20.4400  -11.9700
            22  C1z C    21.5600  -12.6000
            23  C1x C    21.5600  -13.7900
            24  O1a O    22.8200  -11.9000
            25  C1b C    22.7500  -13.3000
            26  C1a C    22.7500  -14.7000
            27  C1z C    26.7400  -18.8300
            28  C1y C    27.8600  -18.1300
            29  C1y C    26.7400  -20.0900
            30  C1x C    25.9000  -17.7100
            31  C1z C    28.9800  -18.8300
            32  N1y N    27.8600  -16.8000
            33  C1z C    27.8600  -20.7900
            34  N1y N    25.6200  -20.7900
            35  C8y C    24.5000  -20.0900
            36  C1x C    26.5300  -16.8000
            37  C1y C    28.9800  -20.0900
            38  C2x C    30.1700  -18.1300
            39  C1b C    30.1000  -19.4600
            40  C1x C    28.9800  -16.1700
            41  C7a C    28.7700  -21.9100
            42  O1a O    27.3700  -22.6800
            43  C1a C    25.6200  -22.1200
            44  O7a O    32.3400  -21.4200
            45  C2x C    30.1700  -16.8000
            46  C1a C    31.2200  -18.8300
            47  O7a O    28.7700  -23.2400
            48  O6a O    30.1000  -21.4200
            49  C1a C    29.9600  -23.9400
            50  C1a C    34.7900  -21.4200
            51  C7a C    33.5300  -20.7200
            52  O6a O    33.5300  -19.3200
            53  C8y C    24.5000  -18.8300
            54  C8x C    23.3800  -18.2000
            55  C8x C    23.3800  -20.7900
            56  C8y C    22.2600  -18.8300
            57  C8y C    22.2600  -20.1600
            58  O2a O    21.1400  -20.7900
            59  C1a C    20.0200  -20.1600
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    7  23 1
            14    8  14 1
            15   10  15 1
            16   11  16 1
            17   12  17 1
            18   18  13 1 #Down
            19   15  19 2
            20   17  20 2
            21   18  21 1
            22   10  12 2
            23   16  18 1
            24   22  21 1
            25   19  20 1
            26   22  23 1
            27   22  24 1 #Up
            28   22  25 1 #Down
            29   25  26 1
            30   27  28 1
            31   27  29 1
            32   27  30 1 #Up
            33   28  31 1
            34   28  32 1
            35   29  33 1
            36   29  34 1
            37   30  36 1
            38   31  37 1
            39   31  38 1
            40   31  39 1 #Down
            41   32  40 1
            42   33  41 1 #Down
            43   33  42 1 #Up
            44   34  43 1
            45   37  44 1 #Up
            46   38  45 2
            47   39  46 1
            48   41  47 1
            49   32  36 1
            50   33  37 1
            51   34  35 1
            52   40  45 1
            53   41  48 2
            54   47  49 1
            55   50  51 1
            56   44  51 1
            57   51  52 2
            58   53  54 1
            59   35  55 1
            60   54  56 2
            61   55  57 2
            62   57  58 1
            63   58  59 1
            64   56  57 1
            65   53  27 1
            66   53  35 2
            67    1  56 1 #Down

» Japanese version   » Back

KEGG   DRUG: Vincristine
Entry
D08679                      Drug