KEGG   DRUG: Cobicistat
Entry
D09881                      Drug                                   
Name
Cobicistat (JAN/USAN/INN);
Tybost (TN)
  Abbr
COBI
Product
TYBOST (Gilead Sciences)
Formula
C40H53N7O5S2
Exact mass
775.3550
Mol weight
776.03
Structure
Simcomp
Class
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
 DG01633  CYP3A/CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01645  CYP2D6 inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
Remark
ATC code: V03AX03
Product: D09881<US>
Product (mixture): D10753<US> D10755<JP/US> D10756<US> D10832<JP/US> D11382<JP/US>
Efficacy
Antiviral (potentiator), CYP3A inhibitor
  Disease
HIV-1 infection [DS:H01563]
Comment
Pharmacoenhancer of anti-HIV agents metabolized by CYP3A.
Combination with other antiretroviral
Target
CYP3A [HSA:1551 1576 1577 64816] [KO:K17691 K17689 K17690 K17692]
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]; CYP2D6 [HSA:1565]
Interaction
CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP2D6 [HSA:1565]
Structure map
map07053  Anti-HIV agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V03 ALL OTHER THERAPEUTIC PRODUCTS
   V03A ALL OTHER THERAPEUTIC PRODUCTS
    V03AX Other therapeutic products
     V03AX03 Cobicistat
      D09881  Cobicistat (JAN/USAN/INN) <US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Other
   Cobicistat
    D09881  Cobicistat (JAN/USAN/INN)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01644  CYP2D6 substrate
   D09881  Cobicistat
  DG01633  CYP3A/CYP3A4 substrate
   D09881  Cobicistat
 Metabolizing enzyme inhibitor
  DG01645  CYP2D6 inhibitor
   D09881  Cobicistat
  DG02852  CYP3A/CYP3A4 inhibitor
   D09881  Cobicistat
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Cytochrome P450
    CYP3A
     D09881  Cobicistat (JAN/USAN/INN) <US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09881
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09881
Other DBs
CAS: 1004316-88-4
PubChem: 135626633
PDB-CCD: A1APA[PDBj]
LigandBox: D09881
LinkDB
KCF data

ATOM        54
            1   C1c C    26.1100  -20.1600
            2   C1b C    26.1100  -21.5600
            3   C1b C    27.3000  -19.4600
            4   N1b N    24.9200  -19.4600
            5   C1b C    28.5600  -20.1600
            6   C5a C    23.7300  -20.1600
            7   C1c C    29.7500  -19.4600
            8   C1c C    22.4700  -19.4600
            9   O5a O    23.7300  -21.5600
            10  C1b C    29.7500  -18.0600
            11  N1b N    30.9400  -20.0900
            12  N1b N    21.2800  -20.1600
            13  C8y C    28.4900  -17.3600
            14  C7a C    32.1300  -19.4600
            15  C5a C    20.0900  -19.4600
            16  C8x C    28.4900  -15.9600
            17  C8x C    27.3000  -18.0600
            18  O7a O    33.3900  -20.0900
            19  O6a O    32.1300  -18.0600
            20  N1c N    18.9000  -20.1600
            21  O5a O    20.0900  -18.0600
            22  C8x C    27.3000  -15.2600
            23  C8x C    26.1100  -17.3600
            24  C1b C    34.5800  -19.3900
            25  C1b C    17.6400  -19.4600
            26  C1a C    18.9000  -21.5600
            27  C8x C    26.1100  -15.9600
            28  C8y C    35.7700  -20.0900
            29  C8y C    16.4500  -20.1600
            30  C8x C    35.7700  -21.4900
            31  S2x S    37.1000  -19.6700
            32  N5x N    15.1200  -19.8100
            33  C8x C    16.4500  -21.5600
            34  N5x N    37.1000  -21.9100
            35  C8x C    37.9400  -20.7900
            36  C8y C    14.3500  -21.0000
            37  S2x S    15.1900  -22.0500
            38  C1c C    12.9500  -21.0000
            39  C1a C    12.1800  -19.8100
            40  C1a C    12.3200  -22.1900
            41  C8y C    27.3224  -22.2600
            42  C8x C    27.3224  -23.6598
            43  C8x C    28.5349  -24.3598
            44  C8x C    29.7473  -23.6598
            45  C8x C    29.7473  -22.2600
            46  C8x C    28.5349  -21.5600
            47  C1b C    22.4528  -18.0601
            48  C1b C    21.2449  -17.3824
            49  N1y N    21.2449  -15.9824
            50  C1x C    22.4402  -15.2917
            51  C1x C    22.4397  -13.8917
            52  O2x O    21.2270  -13.1922
            53  C1x C    20.0317  -13.8828
            54  C1x C    20.0322  -15.2828
BOND        58
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1 #Down
            10    7  11 1
            11    8  12 1 #Up
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 2
            23   18  24 1
            24   20  25 1
            25   20  26 1
            26   22  27 2
            27   24  28 1
            28   25  29 1
            29   28  30 2
            30   28  31 1
            31   29  32 1
            32   29  33 2
            33   30  34 1
            34   31  35 1
            35   32  36 2
            36   33  37 1
            37   36  38 1
            38   38  39 1
            39   38  40 1
            40   23  27 1
            41   34  35 2
            42   36  37 1
            43    2  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
            50    8  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   51  52 1
            56   52  53 1
            57   53  54 1
            58   49  54 1

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