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Target
Cytochrome P450 3A4
Ligand
BDBM50131898
Substrate
n/a
Meas. Tech.
ChEMBL_51927 (CHEMBL663575)
IC50
19000±n/a nM
Citation
 Wu, YJ; Davis, CD; Dworetzky, S; Fitzpatrick, WC; Harden, D; He, H; Knox, RJ; Newton, AE; Philip, T; Polson, C; Sivarao, DV; Sun, LQ; Tertyshnikova, S; Weaver, D; Yeola, S; Zoeckler, M; Sinz, MW Fluorine substitution can block CYP3A4 metabolism-dependent inhibition: identification of (S)-N-[1-(4-fluoro-3- morpholin-4-ylphenyl)ethyl]-3- (4-fluorophenyl)acrylamide as an orally bioavailable KCNQ2 opener devoid of CYP3A4 metabolism-dependent inhibition. J Med Chem 46:3778-81 (2003) [PubMed]  Article
Target
Name:
Cytochrome P450 3A4
Synonyms:
Albendazole monooxygenase | Albendazole sulfoxidase | CP3A4_HUMAN | CYP3A3 | CYP3A4 | CYPIIIA3 | CYPIIIA4 | Cytochrome P450 3A3 | Cytochrome P450 3A4 (CYP3A4) | Cytochrome P450 HLp | Nifedipine oxidase | Quinine 3-monooxygenase | Taurochenodeoxycholate 6-alpha-hydroxylase
Type:
Enzyme
Mol. Mass.:
57349.57
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
503
Sequence:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA
  
Inhibitor
Name:
BDBM50131898
Synonyms:
(E)-N-[1-((S)-4-Fluoro-3-morpholin-4-yl-phenyl)-ethyl]-3-(4-fluoro-phenyl)-acrylamide | (S,E)-N-(1-(4-fluoro-3-morpholinophenyl)ethyl)-3-(4-fluorophenyl)acrylamide | CHEMBL100379 | N-[1-(4-Fluoro-3-morpholin-4-yl-phenyl)-ethyl]-3-(4-fluoro-phenyl)-acrylamide
Type:
Small organic molecule
Emp. Form.:
C21H22F2N2O2
Mol. Mass.:
372.4084
SMILES:
C[C@H](NC(=O)\C=C\c1ccc(F)cc1)c1ccc(F)c(c1)N1CCOCC1
Structure:
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