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Target
Cytochrome P450 3A4
Ligand
BDBM50387086
Substrate
n/a
Meas. Tech.
ChEMBL_827667 (CHEMBL2050706)
IC50
3100±n/a nM
Citation
 Zhang, H; Zhou, L; Amblard, F; Shi, J; Bobeck, DR; Tao, S; McBrayer, TR; Tharnish, PM; Whitaker, T; Coats, SJ; Schinazi, RF Synthesis and evaluation of novel potent HCV NS5A inhibitors. Bioorg Med Chem Lett 22:4864-8 (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:
BDBM50387086
Synonyms:
CHEMBL2047191
Type:
Small organic molecule
Emp. Form.:
C40H48F2N8O6
Mol. Mass.:
774.8559
SMILES:
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(F)[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Structure:
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