KEGG   DRUG: Dactinomycin
Entry
D00214                      Drug                                   
Name
Dactinomycin (USP);
Actinomycin D (JP18);
Cosmegen (TN)
Product
COSMEGEN (Recordati Rare Diseases)
  Generic
DACTINOMYCIN (Eugia US LLC), DACTINOMYCIN (Eugia US LLC), DACTINOMYCIN (Hisun Pharmaceuticals USA), DACTINOMYCIN (Meitheal Pharmaceuticals), DACTINOMYCIN (Prasco Laboratories), DACTINOMYCIN (XGen Pharmaceuticals DJB)
Formula
C62H86N12O16
Exact mass
1254.6285
Mol weight
1255.42
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>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Dactinomycin
    D00214  Dactinomycin (USP)
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 (JP18)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00214  Actinomycin D
Other DBs
CAS: 50-76-0
PubChem: 7847281
ChEBI: 27666
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
277.40
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
 DG01633  CYP3A/CYP3A4 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)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01730  Non-selective monoamine reuptake inhibitor
   DG00934  Amitriptyline
    D07448  Amitriptyline
  DG01728  Tricyclic antidepressant
   DG00934  Amitriptyline
    D07448  Amitriptyline
 Metabolizing enzyme substrate
  DG01892  CYP1A2 substrate
   DG00934  Amitriptyline
    D07448  Amitriptyline
  DG01639  CYP2C19 substrate
   DG00934  Amitriptyline
    D07448  Amitriptyline
  DG01644  CYP2D6 substrate
   DG00934  Amitriptyline
    D07448  Amitriptyline
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00934  Amitriptyline
     D07448  Amitriptyline
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
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01730  Non-selective monoamine reuptake inhibitor
   DG00934  Amitriptyline
  DG01728  Tricyclic antidepressant
   DG00934  Amitriptyline
 Metabolizing enzyme substrate
  DG01892  CYP1A2 substrate
   DG00934  Amitriptyline
  DG01639  CYP2C19 substrate
   DG00934  Amitriptyline
  DG01644  CYP2D6 substrate
   DG00934  Amitriptyline
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00934  Amitriptyline
Other DBs
CAS: 50-48-6
PubChem: 51091779
ChEBI: 2666
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
459.55
Structure
Simcomp
Class
Hypolipidemic agent
 DG01946  Hypolipidemic agent
  DG01660  HMG-CoA reductase inhibitor
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
 DG01633  CYP3A/CYP3A4 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)
Drug groups [BR:br08330]
 Hypolipidemic agent
  DG01946  Hypolipidemic agent
   DG01660  HMG-CoA reductase inhibitor
    DG00356  Cerivastatin
     D07661  Cerivastatin
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG00356  Cerivastatin
    D07661  Cerivastatin
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00356  Cerivastatin
     D07661  Cerivastatin
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
Drug groups [BR:br08330]
 Hypolipidemic agent
  DG01946  Hypolipidemic agent
   DG01660  HMG-CoA reductase inhibitor
    DG00356  Cerivastatin
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG00356  Cerivastatin
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00356  Cerivastatin
Other DBs
CAS: 145599-86-6
PubChem: 51091965
ChEBI: 3558
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 (JP18/USP);
Colchicine (TN)
Product
COLCHICINE (A-S Medication Solutions), COLCHICINE (American Health Packaging), COLCHICINE (Bryant Ranch Prepack), COLCHICINE (Hikma Pharmaceuticals USA), COLCHICINE (Major Pharmaceuticals), COLCHICINE (direct rx), COLCRYS (Proficient Rx LP), COLCRYS (Takeda Pharmaceuticals America), GLOPERBA (Scilex Pharmaceuticals), LODOCO (AGEPHA Pharma USA), MITIGARE (Hikma Specialty USA)
  Generic
COLCHICINE (A-S Medication Solutions), COLCHICINE (Actavis Pharma), COLCHICINE (American Health Packaging), COLCHICINE (American Health Packaging), COLCHICINE (Amneal Pharmaceuticals LLC), COLCHICINE (Aphena Pharma Solutions - Tennessee), COLCHICINE (Ascend Laboratories), COLCHICINE (Aurobindo Pharma Limited), COLCHICINE (Aurobindo Pharma Limited), COLCHICINE (AvPAK), COLCHICINE (Bryant Ranch Prepack), COLCHICINE (Bryant Ranch Prepack), COLCHICINE (Bryant Ranch Prepack), COLCHICINE (Bryant Ranch Prepack), COLCHICINE (Bryant Ranch Prepack), COLCHICINE (Bryant Ranch Prepack), COLCHICINE (Bryant Ranch Prepack), COLCHICINE (Camber Pharmaceuticals), COLCHICINE (Camber Pharmaceuticals), COLCHICINE (Chartwell RX), COLCHICINE (Direct Rx), COLCHICINE (Dr.Reddys Laboratories), COLCHICINE (ENDO USA), COLCHICINE (ENDO USA), COLCHICINE (Golden State Medical Supply), COLCHICINE (Granules Pharmaceutical), COLCHICINE (Granules Pharmaceuticals), COLCHICINE (Heritage Pharmaceuticals Inc. d/b/a Avet Pharmaceuticals), COLCHICINE (Major Pharmaceuticals), COLCHICINE (Mylan Institutional), COLCHICINE (Mylan Pharmaceuticals), COLCHICINE (Northstar Rx LLC.), COLCHICINE (Par Pharmaceutical), COLCHICINE (Proficient Rx LP), COLCHICINE (Proficient Rx LP), COLCHICINE (REMEDYREPACK), COLCHICINE (REMEDYREPACK), COLCHICINE (RedPharm Drug), COLCHICINE (Strides Pharma Science Limited), COLCHICINE (Zydus Pharmaceuticals USA)
Formula
C22H25NO6
Exact mass
399.1682
Mol weight
399.44
Structure
Simcomp
Source
Colchicum autumnale [TAX:45005]
Class
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 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
TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
  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 (JP18/USP) <JP/US>
USP drug classification [BR:br08302]
 Antigout Agents
  Colchicine
   D00570  Colchicine (JP18/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 (JP18/USP)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D00570  Colchicine
 Transporter substrate
  DG01665  ABCB1 substrate
   D00570  Colchicine
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D00570  Colchicine (JP18/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
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 (JP18);
Gengraf (TN);
Neoral (TN);
Restasis (TN);
Sandimmune (TN)
Product
CEQUA (Sun Pharmaceutical Industries), NEORAL (Novartis Pharmaceuticals Corporation), RESTASIS (A-S Medication Solutions), RESTASIS (Allergan), RESTASIS MULTIDOSE (Allergan), SANDIMMUNE (Novartis Pharmaceuticals Corporation), VERKAZIA (Santen Incorporated), VEVYE (Harrow Eye)
  Generic
CYCLOSPORINE (American Health Packaging), CYCLOSPORINE (Apotex Corp), CYCLOSPORINE (Apotex Corp.), CYCLOSPORINE (Devatis), CYCLOSPORINE (Dr. Reddy's Laboratories), CYCLOSPORINE (Heritage Pharmaceuticals Inc. d/b/a Avet Pharmaceuticals), CYCLOSPORINE (KVK-TECH), CYCLOSPORINE (Lupin Pharmaceuticals), CYCLOSPORINE (Mayne Pharma), CYCLOSPORINE (Mylan Pharmaceuticals), CYCLOSPORINE (Strides Pharma Science Limited), CYCLOSPORINE (Teva Pharmaceuticals USA), CYCLOSPORINE (Teva Pharmaceuticals USA), CYCLOSPORINE, MODFIED (Apotex Corp.), GENGRAF (AbbVie)
Formula
C62H111N11O12
Exact mass
1201.8414
Mol weight
1202.61
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
Immunological agent
 DG03129  Calcineurin inhibitor
Dermatological agent
 DG03243  Atopic dermatitis agent
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Transporter inhibitor
 DG01622  ABCB1 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
   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 (JP18)
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D00184  Cyclosporine (USP); Ciclosporin (JP18)
Drug groups [BR:br08330]
 Immunological agent
  DG03129  Calcineurin inhibitor
   D00184  Cyclosporine
 Dermatological agent
  DG03243  Atopic dermatitis agent
   D00184  Cyclosporine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D00184  Cyclosporine
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    D00184  Cyclosporine
 Transporter inhibitor
  DG01622  ABCB1 inhibitor
   D00184  Cyclosporine
Drug classes [BR:br08332]
 Immunological agent
  DG03129  Calcineurin inhibitor
   D00184  Cyclosporine
 Dermatological agent
  DG03243  Atopic dermatitis agent
   D00184  Cyclosporine
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
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
527.52
Structure
Simcomp
Source
Streptomyces peucetius [TAX:1950], Streptomyces coeruleorubidus [TAX:116188]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
 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<JP/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)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00697  Daunorubicin
    D07776  Daunorubicin
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00697  Daunorubicin
     D07776  Daunorubicin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D07776  Daunorubicin (INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00697  Daunorubicin
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00697  Daunorubicin
Other DBs
CAS: 20830-81-3
PubChem: 96024474
ChEBI: 41977
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 (JP18/USP);
Lanoxicaps (TN);
Lanoxin (TN)
Product
DIGOXIN (Hikma Pharmaceuticals USA), LANOXIN (Aphena Pharma Solutions - Tennessee), LANOXIN (Concordia Pharmaceuticals), LANOXIN (Covis Pharma US)
  Generic
DIGOX (Proficient Rx LP), DIGOXIN (A-S Medication Solutions), DIGOXIN (A-S Medication Solutions), DIGOXIN (A-S Medication Solutions), DIGOXIN (A-S Medication Solutions), DIGOXIN (ANI Pharmaceuticals), DIGOXIN (American Health Packaging), DIGOXIN (Amici Pharmaceuticals), DIGOXIN (Amneal Pharmaceuticals NY LLC), DIGOXIN (Amneal Pharmaceuticals of New York LLC), DIGOXIN (Aurobindo Pharma Limited), DIGOXIN (AvPAK), DIGOXIN (Bryant Ranch Prepack), DIGOXIN (Bryant Ranch Prepack), DIGOXIN (Bryant Ranch Prepack), DIGOXIN (Cardinal Health 107), DIGOXIN (Cardinal Health 107), DIGOXIN (General Injectables and Vaccines), DIGOXIN (Golden State Medical Supply), DIGOXIN (HF Acquisition Co LLC), DIGOXIN (Henry Schein), DIGOXIN (Hikma Pharmaceuticals USA), DIGOXIN (Hikma Pharmaceuticals USA), DIGOXIN (Hikma Pharmaceuticals USA), DIGOXIN (Major Pharmaceuticals), DIGOXIN (Marlex Pharmaceuticals), DIGOXIN (NCS HealthCare of KY), DIGOXIN (Northstar Rx LLC), DIGOXIN (Northwind Pharmaceuticals), DIGOXIN (Oliva Therapeutics), DIGOXIN (REMEDYREPACK), DIGOXIN (REMEDYREPACK), DIGOXIN (REMEDYREPACK), DIGOXIN (REMEDYREPACK), DIGOXIN (Sandoz), DIGOXIN (Sun Pharmaceutical Industries), DIGOXIN (VistaPharm)
Formula
C41H64O14
Exact mass
780.4296
Mol weight
780.94
Structure
Simcomp
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01698  Cardiac glycoside
   DG01697  Digitalis cardiac glycoside
 DG01653  Antiarrhythmics
Transporter substrate
 DG01665  ABCB1 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 (JP18/USP) <JP/US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Antiarrhythmics
   Vaughn Williams-Class V
    Digoxin
     D00298  Digoxin (JP18/USP)
  Cardiovascular Agents, Other
   Digoxin
    D00298  Digoxin (JP18/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   211  Cardiotonics
    2113  Digitalis
     D00298  Digoxin (JP18/USP)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01698  Cardiac glycoside
    DG01697  Digitalis cardiac glycoside
     D00298  Digoxin
  DG01653  Antiarrhythmics
   D00298  Digoxin
 Transporter substrate
  DG01665  ABCB1 substrate
   D00298  Digoxin
Drug classes [BR:br08332]
 Cardiovascular agent
  DG01653  Antiarrhythmics
   D00298  Digoxin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D00298  Digoxin (JP18/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
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
414.52
Structure
Simcomp
Class
Cardiovascular agent
 DG01575  Calcium channel blocker
  DG01496  Calcium channel L type blocker
 DG01653  Antiarrhythmics
 DG03231  Antihypertensive
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 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)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01575  Calcium channel blocker
   DG01496  Calcium channel L type blocker
    DG00331  Diltiazem
     D07845  Diltiazem
  DG01653  Antiarrhythmics
   DG00331  Diltiazem
    D07845  Diltiazem
  DG03231  Antihypertensive
   DG00331  Diltiazem
    D07845  Diltiazem
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00331  Diltiazem
     D07845  Diltiazem
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
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01575  Calcium channel blocker
   DG01496  Calcium channel L type blocker
    DG00331  Diltiazem
  DG01653  Antiarrhythmics
   DG00331  Diltiazem
  DG03231  Antihypertensive
   DG00331  Diltiazem
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00331  Diltiazem
Other DBs
CAS: 42399-41-7
PubChem: 96024542
ChEBI: 101278
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
DOCETAXEL (Accord Healthcare), DOCETAXEL (Hospira), DOCETAXEL (Hospira), DOCETAXEL (Sun Pharmaceutical Industries)
  Generic
DOCETAXEL (Alembic Pharmaceuticals Limited), DOCETAXEL (Alembic Pharmaceuticals), DOCETAXEL (Amneal Pharmaceuticals LLC), DOCETAXEL (Eugia US LLC), DOCETAXEL (Gland Pharma Limited), DOCETAXEL (Ingenus Pharmaceuticals), DOCETAXEL (Mylan Institutional LLC), DOCETAXEL (Mylan Institutional LLC), DOCETAXEL (Sagent Pharmaceuticals), DOCETAXEL (Xiromed LLC), DOCETAXEL ANHYDROUS (Meitheal Pharmaceuticals)
Formula
C43H53NO14
Exact mass
807.3466
Mol weight
807.88
Structure
Simcomp
Source
Taxus baccata [TAX:25629]
Class
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 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
TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
  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>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Docetaxel
    D07866  Docetaxel (JAN/INN)
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)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00694  Docetaxel
     D07866  Docetaxel
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
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00694  Docetaxel
Other DBs
CAS: 114977-28-5
PubChem: 96024562
ChEBI: 4672
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 (JP18/USAN/INN);
Motilium (TN)
Formula
C22H24ClN5O2
Exact mass
425.1619
Mol weight
425.91
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01478  Dopamine antagonist
  DG01474  Dopamine D2-receptor antagonist
Gastrointestinal agent
 DG01763  Propulsive
 DG01762  Antiemetic
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 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 (JP18/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 (JP18/USAN/INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01478  Dopamine antagonist
   DG01474  Dopamine D2-receptor antagonist
    DG00057  Domperidone
     D01745  Domperidone
 Gastrointestinal agent
  DG01763  Propulsive
   DG00057  Domperidone
    D01745  Domperidone
  DG01762  Antiemetic
   DG00057  Domperidone
    D01745  Domperidone
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00057  Domperidone
     D01745  Domperidone
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D01745  Domperidone (JP18/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
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01478  Dopamine antagonist
   DG01474  Dopamine D2-receptor antagonist
    DG00057  Domperidone
 Gastrointestinal agent
  DG01763  Propulsive
   DG00057  Domperidone
  DG01762  Antiemetic
   DG00057  Domperidone
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00057  Domperidone
Other DBs
CAS: 57808-66-9
PubChem: 7848808
ChEBI: 31515
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

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