KEGG   DRUG: DelavirdineHelp
Entry
D07782                      Drug                                   

Name
Delavirdine (INN)
Formula
C22H28N6O3S
Exact mass
456.1944
Mol weight
456.5611
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antiviral
 DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
 DG01656  HIV reverse transcriptase inhibitor
Enzyme substrate
 DG01633  CYP3A substrate
Enzyme inhibitor
 DG02852  CYP3A inhibitor
Remark
Same as: C06941
ATC code: J05AG02
Chemical structure group: DG00662
Product (DG00662): D00895<US>
Efficacy
Antiviral, Reverse transcriptase inhibitor
Target
RNA-directed DNA polymerase
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
CYP inhibition: CYP3A [HSA:1576 1577 1551]
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AG Non-nucleoside reverse transcriptase inhibitors
     J05AG02 Delavirdine
      D07782  Delavirdine (INN)
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Non-nucleoside Reverse Transcriptase Inhibitors (NNRTI)
   Delavirdine
    D07782  Delavirdine (INN)
BRITE hierarchy
Other DBs
CAS: 136817-59-9
PubChem: 96024480
ChEBI: 119573
ChEMBL: CHEMBL593
DrugBank: DB00705
PDB-CCD: SPP[PDBj]
LigandBox: D07782
NIKKAJI: J571.558J
LinkDB All DBs
KCF data Show

ATOM        32
            1   C8y C    19.0776  -16.6954
            2   N1y N    20.2700  -17.3968
            3   C8y C    17.8852  -17.4670
            4   N5x N    19.0774  -15.3628
            5   C1x C    20.2701  -18.7997
            6   C1x C    21.4624  -16.6954
            7   C8x C    16.6225  -16.7656
            8   N1b N    17.8850  -18.8698
            9   C8x C    17.8150  -14.6613
            10  C1x C    21.5325  -19.4309
            11  C1x C    22.6548  -17.3267
            12  C8x C    16.6226  -15.3628
            13  C1c C    16.6928  -19.5712
            14  N1y N    22.7249  -18.7295
            15  C1a C    16.6929  -20.9740
            16  C1a C    15.5004  -18.8698
            17  C5a C    23.9173  -19.4309
            18  C8y C    25.1097  -18.6594
            19  O5a O    23.9174  -20.7636
            20  C8x C    25.1098  -17.2566
            21  N4x N    26.4424  -19.1504
            22  C8y C    26.5125  -16.9059
            23  C8y C    27.3542  -18.0281
            24  C8x C    28.7570  -18.0281
            25  C8x C    29.4584  -16.7656
            26  C8y C    28.7570  -15.5732
            27  C8x C    27.3542  -15.5732
            28  N1b N    29.4584  -14.3808
            29  S4a S    30.8613  -14.3808
            30  C1a C    32.2641  -14.3808
            31  O3c O    30.8613  -12.9780
            32  O3c O    30.8613  -15.7836
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    9  12 2
            24   11  14 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  22 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   29  32 2

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