KEGG   DRUG: SaquinavirHelp
Entry
D00429                      Drug                                   

Name
Saquinavir (JAN/USP/INN);
Fortovase (TN)
Formula
C38H50N6O5
Exact mass
670.3843
Mol weight
670.8408
Structure
Mol fileKCF fileDB search
Simcomp 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
Drug 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
BRITE hierarchy
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 All DBs
KCF data Show

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: Saquinavir mesylateHelp
Entry
D01160                      Drug                                   

Name
Saquinavir mesylate (USP);
Saquinavir mesilate (JAN);
Invirase (TN)
Product
Formula
C38H50N6O5. CH4SO3
Exact mass
766.3724
Mol weight
766.9465
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antiviral
 DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
Same as: C12560
ATC code: J05AE01
Chemical structure group: DG00653
Product (DG00653): D01160<US>
Efficacy
Antiviral, HIV protease inhibitor
  Disease
HIV-1 infection [DS:H01563]
Target
HIV protease [KO:K22599]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Drug interaction
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
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
      D01160  Saquinavir mesylate (USP) <US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors (PI)
   Saquinavir
    D01160  Saquinavir mesylate (USP)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D01160
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01160
 Drug transporters
  D01160
BRITE hierarchy
Other DBs
CAS: 149845-06-7
PubChem: 7848223
ChEBI: 32121
ChEMBL: CHEMBL282042
DrugBank: DB01232
LigandBox: D01160
NIKKAJI: J943.253A
LinkDB All DBs
KCF data Show

ATOM        54
            1   S4a S    35.2171  -19.8824
            2   C1a C    33.8229  -19.8650
            3   O1d O    36.6116  -19.8767
            4   O1d O    35.2171  -18.4765
            5   O1d O    35.2114  -21.2826
            6   N1y N    27.3631  -17.7501
            7   C1y C    28.5708  -17.0476
            8   C1x C    27.3573  -19.1438
            9   C1b C    26.1552  -17.0476
            10  C1x C    29.7728  -17.7501
            11  C5a C    28.5708  -15.6539
            12  C1y C    28.5650  -19.8289
            13  C1c C    24.9475  -17.7443
            14  C1y C    29.7728  -19.1438
            15  N1b N    29.7786  -14.9630
            16  O5a O    27.3747  -14.9571
            17  C1x C    28.5592  -21.2168
            18  C1c C    23.7396  -17.0418
            19  O1a O    24.9416  -19.1380
            20  C1x C    30.9689  -19.8405
            21  C1d C    30.9865  -15.6598
            22  C1x C    29.7612  -21.9252
            23  C1b C    23.7455  -15.6423
            24  N1b N    22.5319  -17.7328
            25  C1x C    30.9573  -21.2342
            26  C8y C    24.9532  -14.9398
            27  C5a C    21.3356  -17.0359
            28  C8x C    26.1611  -14.2429
            29  C8x C    23.7396  -14.2546
            30  C1c C    20.1279  -17.7211
            31  O5a O    21.3356  -15.6366
            32  C8x C    26.1552  -12.8436
            33  C8x C    23.7339  -12.8551
            34  N1b N    18.9202  -17.0243
            35  C1b C    20.1221  -19.4632
            36  C8x C    24.9359  -12.1468
            37  C5a C    17.7123  -17.7154
            38  C5a C    21.3299  -20.1716
            39  C8y C    16.5103  -17.0243
            40  O5a O    17.7123  -19.1088
            41  N1a N    21.3299  -21.5653
            42  O5a O    22.5376  -19.4805
            43  N5x N    15.2967  -17.7095
            44  C8x C    16.5162  -15.6250
            45  C8y C    14.0887  -17.0127
            46  C8x C    15.3083  -14.9223
            47  C8y C    14.1005  -15.6133
            48  C8x C    12.8927  -17.7095
            49  C8x C    12.8927  -14.9165
            50  C8x C    11.6850  -17.0127
            51  C8x C    11.6850  -15.6133
            52  C1a C    32.1934  -16.3566
            53  C1a C    31.6771  -14.4632
            54  C1a C    30.2838  -16.8771
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 1 #Down
            10    8  12 1
            11    9  13 1
            12   10  14 1
            13   11  15 1
            14   11  16 2
            15   12  17 1
            16   13  18 1
            17   13  19 1 #Up
            18   14  20 1
            19   15  21 1
            20   17  22 1
            21   18  23 1 #Up
            22   18  24 1
            23   20  25 1
            24   23  26 1
            25   24  27 1
            26   26  28 2
            27   26  29 1
            28   27  30 1
            29   27  31 2
            30   28  32 1
            31   29  33 2
            32   30  34 1
            33   30  35 1 #Down
            34   32  36 2
            35   34  37 1
            36   35  38 1
            37   37  39 1
            38   37  40 2
            39   38  41 1
            40   38  42 2
            41   39  43 2
            42   39  44 1
            43   43  45 1
            44   44  46 2
            45   45  47 1
            46   45  48 2
            47   47  49 2
            48   48  50 1
            49   49  51 1
            50   12  14 1
            51   22  25 1
            52   33  36 1
            53   46  47 1
            54   50  51 2
            55   21  52 1
            56   21  53 1
            57   21  54 1

» Japanese version   » Back

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