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 searchJmolKegDraw
Class
Antiviral
 DG01647  HIV protease inhibitor
Cyp substrate
 DG01633  CYP3A substrate
Cyp inhibitor
 DG01522  CYP3A4 inhibitor
 DG01915  CYP3A5 inhibitor
Transporter substrate
 DG01665  P-glycoprotein substrate
Remark
ATC code: 
Chemical group: 
Activity
Antiviral, HIV protease inhibitor
Target
HIV protease [CPD:C19849]
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577], CYP3A7 [HSA:1551]
Transporter: ABCB1 [HSA:5243]
Interaction
CYP inhibition: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577], CYP3A7 [HSA:1551]
Transporter inhibition: SLCO1B1 [HSA:10599], SLCO1A2 [HSA:6579], ABCB1 [HSA:5243]
Drug interaction
Structure map
Anti-HIV agents
HIV protease inhibitors
Other map
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)
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
Antiinfectives [BR:br08307]
 Antivirals
  Anti-HIV agents
   Protease inhibitor (PIs)
    Peptidic
     Saquinavir
      D00429  Saquinavir (JAN/USP/INN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A4
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
  CYP3A5
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
  CYP3A7
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
  CYP3A
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
 CYP substrates
  CYP3A4
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
  CYP3A5
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
  CYP3A7
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
  CYP3A
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
 Transporter inhibitors
  ABCB1
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
  SLCO1A2
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
  SLCO1B1
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
  SLCO1B3
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
 Transporter substrates
  ABCB1
   Saquinavir
    D00429  Saquinavir (JAN/USP/INN)
BRITE hierarchy
Other DBs
CAS: 
127779-20-8
PubChem: 
DrugBank: 
PDB-CCD: 
LigandBox: 
NIKKAJI: 
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

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