Reaction Details Report a problem with these data
Target
Cytochrome P450 2A2
Ligand
BDBM50004441
Substrate
n/a
Meas. Tech.
ChEBML_17
IC50
728±n/a nM
Citation
 Rotstein, DM; Kertesz, DJ; Walker, KA; Swinney, DC Stereoisomers of ketoconazole: preparation and biological activity. J Med Chem 35:2818-25 (1992) [PubMed]  Article 
Target
Name:
Cytochrome P450 2A2
Synonyms:
CP2A2_RAT | Cyp2a-2 | Cyp2a2
Type:
PROTEIN
Mol. Mass.:
56350.84
Organism:
Rattus norvegicus
Description:
ChEMBL_17
Residue:
492
Sequence:
MLDTGLLLVVILASLSVMFLVSLWQQKIRERLPPGPTPLPFIGNYLQLNMKDVYSSITQLSERYGPVFTIHLGPRRIVVLYGYDAVKEALVDQAEEFSGRGELPTFNILFKGYGFSLSNVEQAKRIRRFTIATLRDFGVGKRDVQECILEEAGYLIKTLQGTCGAPIDPSIYLSKTVSNVINSIVFGNRFDYEDKEFLSLLEMIDEMNIFAASATGQLYDMFHSVMKYLPGPQQQIIKVTQKLEDFMIEKVRQNHSTLDPNSPRNFIDSFLIRMQEEKYVNSEFHMNNLVMSSLGLLFAGTGSVSSTLYHGFLLLMKHPDVEAKVHEEIERVIGRNRQPQYEDHMKMPYTQAVINEIQRFSNLAPLGIPRRIIKNTTFRGFFLPKGTDVFPIIGSLMTEPKFFPNHKDFNPQHFLDDKGQLKKNAAFLPFSIGKRFCLGDSLAKMELFLLLTTILQNFRFKFPMNLEDINEYPSPIGFTRIIPNYTMSFMPI
  
Inhibitor
Name:
BDBM50004441
Synonyms:
(2R,4R)-ketoconazole | 1-acetyl-4-(4-{[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine | CHEMBL328863
Type:
Small organic molecule
Emp. Form.:
C26H28Cl2N4O4
Mol. Mass.:
531.431
SMILES:
CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Structure:
Search PDB for entries with ligand similarity: