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 searchJmolKegDraw
Class
Antiviral
 DG01647  HIV protease inhibitor
Cyp substrate
 DG01633  CYP3A4 substrate
Cyp inhibitor
 DG01522  CYP3A4 inhibitor
 DG01915  CYP3A5 ihibitor
Transporter substrate
 DG01665  P-glycoprotein substrate
Remark
Same as: 
Therapeutic category: 
ATC code: 
Chemical group: 
Activity
Antiviral, HIV protease inhibitor
  Disease
HIV infection [DS:H01563]
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
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)
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors
   Saquinavir
    D01160  Saquinavir mesylate (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D01160  Saquinavir mesylate (USP); Saquinavir mesilate (JAN)
Antiinfectives [BR:br08307]
 Antivirals
  Anti-HIV agents
   Protease inhibitor (PIs)
    Peptidic
     Saquinavir
      D01160  Saquinavir mesylate (USP)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A4
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A5
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A7
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A
   Saquinavir
    D01160  Saquinavir mesylate (USP)
 CYP substrates
  CYP3A4
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A5
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A7
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  CYP3A
   Saquinavir
    D01160  Saquinavir mesylate (USP)
 Transporter inhibitors
  ABCB1
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  SLCO1A2
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  SLCO1B1
   Saquinavir
    D01160  Saquinavir mesylate (USP)
  SLCO1B3
   Saquinavir
    D01160  Saquinavir mesylate (USP)
 Transporter substrates
  ABCB1
   Saquinavir
    D01160  Saquinavir mesylate (USP)
Antivirals [br08351.html]
 D01160
BRITE hierarchy
Other DBs
CAS: 
149845-06-7
PubChem: 
DrugBank: 
LigandBox: 
NIKKAJI: 
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

DBGET integrated database retrieval system