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Target
Cytochrome P450 3A4
Ligand
BDBM50394911
Substrate
n/a
Meas. Tech.
ChEMBL_860549 (CHEMBL2167123)
IC50
>10000±n/a nM
Citation
 Safina, BS; Baker, S; Baumgardner, M; Blaney, PM; Chan, BK; Chen, YH; Cartwright, MW; Castanedo, G; Chabot, C; Cheguillaume, AJ; Goldsmith, P; Goldstein, DM; Goyal, B; Hancox, T; Handa, RK; Iyer, PS; Kaur, J; Kondru, R; Kenny, JR; Krintel, SL; Li, J; Lesnick, J; Lucas, MC; Lewis, C; Mukadam, S; Murray, J; Nadin, AJ; Nonomiya, J; Padilla, F; Palmer, WS; Pang, J; Pegg, N; Price, S; Reif, K; Salphati, L; Savy, PA; Seward, EM; Shuttleworth, S; Sohal, S; Sweeney, ZK; Tay, S; Tivitmahaisoon, P; Waszkowycz, B; Wei, B; Yue, Q; Zhang, C; Sutherlin, DP Discovery of novel PI3-kinased specific inhibitors for the treatment of rheumatoid arthritis: taming CYP3A4 time-dependent inhibition. J Med Chem 55:5887-900 (2012) [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:
BDBM50394911
Synonyms:
CHEMBL2165511
Type:
Small organic molecule
Emp. Form.:
C26H32N8O2S
Mol. Mass.:
520.65
SMILES:
CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2nccc3[nH]ccc23)CC1)C(N)=O
Structure:
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