KEGG   DRUG: Boceprevir
Entry
D08876                      Drug                                   
Name
Boceprevir (INN/USAN);
Victrelis (TN)
  Abbr
BOC
Formula
C27H45N5O5
Exact mass
519.3421
Mol weight
519.68
Structure
Class
Antiviral
 DG03198  Anti-HCV agent
  DG02001  HCV NS3/4A protease inhibitor
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
Remark
ATC code: J05AP03
Efficacy
Antiviral, Protease inhibitor
Target
HCV NS3/4A protease [KO:K22273 K22274]
  Pathway
ko03230  Viral genome structure
ko03240  Viral replication
ko05160  Hepatitis C
Interaction
CYP inhibition: CYP3A [HSA:1576 1577 1551]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AP Antivirals for treatment of HCV infections
     J05AP03 Boceprevir
      D08876  Boceprevir (INN/USAN)
Drug groups [BR:br08330]
 Antiviral
  DG03198  Anti-HCV agent
   DG02001  HCV NS3/4A protease inhibitor
    D08876  Boceprevir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   D08876  Boceprevir
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HCV NS3/4A inhibitor
    D08876  Boceprevir (INN/USAN)
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HCV NS3/4A inhibitor
    D08876  Boceprevir (INN/USAN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D08876
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D08876
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D08876
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08876
Other DBs
CAS: 394730-60-0
PubChem: 96025559
ChEBI: 68621
PDB-CCD: HU5[PDBj]
LigandBox: D08876
LinkDB
KCF data

ATOM        37
            1   C1y C    17.4458  -13.6992
            2   C1x C    17.0307  -15.0329
            3   N1y N    18.1708  -15.8398
            4   C1y C    19.2862  -14.9982
            5   C1y C    18.8425  -13.7519
            6   C1z C    18.1442  -12.4895
            7   C1a C    19.1318  -11.5019
            8   C1a C    17.1565  -11.5019
            9   C5a C    18.1886  -17.2573
            10  C5a C    20.4994  -15.6740
            11  N1b N    21.6761  -14.9703
            12  C1c C    22.9122  -15.6595
            13  C5a C    24.1283  -14.9330
            14  C5a C    25.3626  -15.6210
            15  N1a N    26.5392  -14.9180
            16  O5a O    25.3141  -17.0386
            17  O5a O    24.1780  -13.5638
            18  O5a O    20.5215  -17.0911
            19  O5a O    19.3845  -17.9281
            20  C1c C    16.9661  -17.9838
            21  N1b N    15.7404  -17.2969
            22  C5a C    14.5074  -18.0295
            23  N1b N    13.3030  -17.3539
            24  C1d C    12.0905  -18.0747
            25  C1a C    10.8809  -18.7731
            26  C1a C    12.8039  -19.2922
            27  C1a C    11.3917  -16.8821
            28  C1d C    16.9837  -19.3527
            29  C1a C    16.9837  -20.8891
            30  O5a O    14.5247  -19.4226
            31  C1b C    22.8630  -17.0312
            32  C1y C    24.1445  -17.7082
            33  C1x C    24.1624  -19.1048
            34  C1x C    25.5412  -17.6902
            35  C1x C    25.5591  -19.0869
            36  C1a C    15.7740  -20.0511
            37  C1a C    18.1933  -20.0511
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   5 1
            8     6   7 1
            9     6   8 1
            10    3   9 1
            11    4  10 1 #Up
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   13  17 2
            19   10  18 2
            20    9  19 2
            21    9  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
            28   24  27 1
            29   20  28 1 #Down
            30   28  29 1
            31   22  30 2
            32   12  31 1
            33   31  32 1
            34   32  33 1
            35   32  34 1
            36   34  35 1
            37   33  35 1
            38   28  36 1
            39   28  37 1

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