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Target
Cytochrome P450 3A4
Ligand
BDBM50254772
Substrate
n/a
Meas. Tech.
ChEBML_1686497
IC50
440±n/a nM
Citation
 Parcella, K; Eastman, K; Yeung, KS; Grant-Young, KA; Zhu, J; Wang, T; Zhang, Z; Yin, Z; Parker, D; Mosure, K; Fang, H; Wang, YK; Lemm, J; Zhuo, X; Hanumegowda, U; Liu, M; Rigat, K; Donoso, M; Tuttle, M; Zvyaga, T; Haarhoff, Z; Meanwell, NA; Soars, MG; Roberts, SB; Kadow, JF Improving Metabolic Stability with Deuterium: The Discovery of BMT-052, a Pan-genotypic HCV NS5B Polymerase Inhibitor. ACS Med Chem Lett 8:771-774 (2017) [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:
BDBM50254772
Synonyms:
CHEMBL4061621
Type:
Small organic molecule
Emp. Form.:
C30H26F4N6O5
Mol. Mass.:
626.5583
SMILES:
CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cc(C(=O)NC(C)(C)c2ncon2)c(=O)n(C)c1)-c1ccc(F)cc1
Structure:
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