KEGG   DRUG: Temsavir
Entry
D10734                      Drug                                   
Name
Temsavir (USAN/INN)
  Abbr
TMR
Formula
C24H23N7O4
Exact mass
473.1812
Mol weight
473.48
Structure
Simcomp
Class
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 substrate
 DG01913  ABCG2 substrate
Transporter inhibitor
 DG02862  ABCG2 inhibitor
 DG02865  SLCO1B1 inhibitor
 DG02907  SLCO1B3 inhibitor
Remark
Same as: C21558
Chemical structure group: DG01860
Product (DG01860): D10708<US>
Efficacy
Antiviral
Comment
HIV-1 attachment inhibitor
Treatment of HIV
Target
HIV-1 gp120 [KO:K24266]
  Pathway
ko03230  Viral genome structure
ko03250  Viral life cycle - HIV-1
ko03260  Virion - Human immunodeficiency virus
ko04061  Viral protein interaction with cytokine and cytokine receptor
ko05170  Human immunodeficiency virus 1 infection
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
Interaction
Transporter inhibition: ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
Brite
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG01860  Temsavir
    D10734  Temsavir
 Transporter substrate
  DG01665  ABCB1 substrate
   DG01860  Temsavir
    D10734  Temsavir
  DG01913  ABCG2 substrate
   DG01860  Temsavir
    D10734  Temsavir
 Transporter inhibitor
  DG02862  ABCG2 inhibitor
   DG01860  Temsavir
    D10734  Temsavir
  DG02865  SLCO1B1 inhibitor
   DG01860  Temsavir
    D10734  Temsavir
  DG02907  SLCO1B3 inhibitor
   DG01860  Temsavir
    D10734  Temsavir
Antimicrobials [BR:br08307]
 Antivirals
  Entry, fusion or uncoating inhibitor
   HIV gp41/gp120
    D10734  Temsavir (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10734
 Drug transporters
  D10734
Prodrugs [br08324.html]
 D10734
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG01860  Temsavir
 Transporter substrate
  DG01665  ABCB1 substrate
   DG01860  Temsavir
  DG01913  ABCG2 substrate
   DG01860  Temsavir
 Transporter inhibitor
  DG02862  ABCG2 inhibitor
   DG01860  Temsavir
  DG02865  SLCO1B1 inhibitor
   DG01860  Temsavir
  DG02907  SLCO1B3 inhibitor
   DG01860  Temsavir
Prodrugs [br08324.html]
 DG01860
Other DBs
CAS: 701213-36-7
PubChem: 254741695
PDB-CCD: 83J[PDBj]
LinkDB
KCF data

ATOM        35
            1   N5x N    16.9400  -18.2700
            2   C8x C    18.1300  -18.9700
            3   C8y C    19.3900  -18.2700
            4   C8y C    19.3900  -16.8700
            5   C8y C    18.1300  -16.1700
            6   C8y C    16.9400  -16.8700
            7   C8y C    20.3700  -15.8900
            8   C8x C    19.8100  -14.6300
            9   N4x N    18.4100  -14.7700
            10  N4y N    15.7500  -16.1700
            11  C8x C    15.5400  -14.7700
            12  N5x N    14.2100  -14.4900
            13  C8y C    13.5100  -15.7500
            14  N5x N    14.4900  -16.7300
            15  C1a C    12.1100  -15.7500
            16  O2a O    20.5800  -18.9700
            17  C1a C    20.5800  -20.3700
            18  C5a C    21.7700  -16.0300
            19  O5a O    22.7500  -15.1900
            20  C5a C    22.4700  -17.5000
            21  O5a O    21.4900  -18.4800
            22  N1y N    23.8000  -17.8500
            23  C1x C    24.1500  -19.1800
            24  C1x C    25.5500  -19.5300
            25  N1y N    26.5300  -18.5500
            26  C1x C    26.1800  -17.2200
            27  C1x C    24.7800  -16.8000
            28  C8x C    27.2300  -21.2100
            29  C8y C    28.2800  -20.2300
            30  C5a C    27.8600  -18.9000
            31  C8x C    27.6500  -22.6100
            32  C8x C    28.9800  -22.9600
            33  C8x C    29.9600  -21.9100
            34  C8x C    29.6100  -20.5800
            35  O5a O    28.8400  -17.9200
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   13  15 1
            18    3  16 1
            19   16  17 1
            20    7  18 1
            21   18  19 2
            22   18  20 1
            23   20  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   28  29 2
            32   29  30 1
            33   25  30 1
            34   28  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   30  35 2

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