KEGG   DRUG: Darunavir
Entry
D03656                      Drug                                   
Name
Darunavir (USAN/INN)
Formula
C27H37N3O7S
Exact mass
547.2352
Mol weight
547.6636
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Remark
ATC code: J05AE10
Chemical structure group: DG00659
Product (DG00659): D06478<JP/US>
Product (mixture): D10832<JP/US> D11382<JP/US>
Efficacy
Antiviral, HIV protease inhibitor
Target
HIV protease [KO:K22599]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
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
     J05AE10 Darunavir
      D03656  Darunavir (USAN/INN)
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00659  Darunavir
     D03656  Darunavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00659  Darunavir
     D03656  Darunavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00659  Darunavir
     D03656  Darunavir
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    D03656  Darunavir (USAN/INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D03656
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03656
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00659  Darunavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00659  Darunavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00659  Darunavir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    DG00659  Darunavir
Other DBs
CAS: 206361-99-1
PubChem: 17397753
ChEBI: 367163
PDB-CCD: 017[PDBj]
LigandBox: D03656
NIKKAJI: J2.037.394F
LinkDB
KCF data

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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