KEGG   DRUG: DarunavirHelp
Entry
D03656                      Drug                                   

Name
Darunavir (USAN/INN)
Formula
C27H37N3O7S
Exact mass
547.2352
Mol weight
547.6636
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Antiviral
 DG01647  HIV protease inhibitor
Cyp substrate
 DG01633  CYP3A4 substrate
Cyp inhibitor
 DG01522  CYP3A4 inhibitor
Remark
ATC code: 
Chemical group: 
Activity
Antiviral, HIV protease inhibitor
Comment
Treatment of HIV infections
Target
HIV protease [CPD:C19849]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
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
     J05AE10 Darunavir
      D03656  Darunavir (USAN/INN)
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors
   Darunavir
    D03656  Darunavir (USAN/INN)
Antiinfectives [BR:br08307]
 Antivirals
  Anti-HIV agents
   Protease inhibitor (PIs)
    Nonpeptidic
     Darunavir
      D03656  Darunavir (USAN/INN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A4
   Darunavir
    D03656  Darunavir (USAN/INN)
 CYP substrates
  CYP3A4
   Darunavir
    D03656  Darunavir (USAN/INN)
  CYP3A
   Darunavir
    D03656  Darunavir (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
206361-99-1
PubChem: 
DrugBank: 
PDB-CCD: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        38
            1   C1y C    33.7636  -15.0281
            2   N1c N    25.3035  -15.6573
            3   C1b C    26.4921  -14.9581
            4   S4a S    24.1149  -14.9581
            5   C1c C    27.7506  -15.6573
            6   C8y C    22.8564  -15.6573
            7   C1c C    28.9392  -14.9581
            8   C1b C    28.9392  -13.5598
            9   N1b N    30.1278  -15.6573
            10  C8y C    27.7506  -12.8606
            11  C7a C    31.3164  -14.9581
            12  C8x C    26.4921  -13.5598
            13  C8x C    27.7506  -11.4622
            14  O7a O    32.5750  -15.6573
            15  O6a O    31.3164  -13.5598
            16  C8x C    25.3035  -12.8606
            17  C8x C    26.4921  -10.7631
            18  C8x C    25.3035  -11.4622
            19  C8x C    22.8564  -17.0557
            20  C8x C    21.6678  -17.7549
            21  C8y C    20.4792  -17.0557
            22  C8x C    20.4792  -15.6573
            23  C8x C    21.6678  -14.9581
            24  C1b C    25.3035  -18.1057
            25  O1a O    27.6807  -17.0557
            26  O3c O    25.0938  -13.9793
            27  O3c O    23.1361  -13.9793
            28  C1y C    35.1016  -15.4482
            29  C1y C    35.9144  -14.3276
            30  O2x O    35.0951  -13.1837
            31  C1x C    33.7471  -13.6107
            32  C1x C    35.9900  -16.5811
            33  C1x C    37.2570  -16.0851
            34  O2x O    37.2562  -14.7512
            35  N1a N    19.2207  -17.7549
            36  C1c C    26.5170  -18.7664
            37  C1a C    26.5170  -20.1664
            38  C1a C    27.7330  -18.0439
BOND        41
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1 #Down
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 2
            11   10  13 1
            12   11  14 1
            13   11  15 2
            14   12  16 1
            15   13  17 2
            16   16  18 2
            17   17  18 1
            18    6  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23    6  23 1
            24    2  24 1
            25    5  25 1 #Down
            26    4  26 2
            27    4  27 2
            28    1  14 1 #Up
            29    1  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33    1  31 1
            34   28  32 1
            35   32  33 1
            36   33  34 1
            37   29  34 1
            38   21  35 1
            39   24  36 1
            40   36  37 1
            41   36  38 1

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