Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50379197
Substrate
n/a
Meas. Tech.
ChEMBL_811053 (CHEMBL2014633)
IC50
>20000±n/a nM
Citation
 Chen, KX; Vibulbhan, B; Yang, W; Sannigrahi, M; Velazquez, F; Chan, TY; Venkatraman, S; Anilkumar, GN; Zeng, Q; Bennet, F; Jiang, Y; Lesburg, CA; Duca, J; Pinto, P; Gavalas, S; Huang, Y; Wu, W; Selyutin, O; Agrawal, S; Feld, B; Huang, HC; Li, C; Cheng, KC; Shih, NY; Kozlowski, JA; Rosenblum, SB; Njoroge, FG Structure-activity relationship (SAR) development and discovery of potent indole-based inhibitors of the hepatitis C virus (HCV) NS5B polymerase. J Med Chem 55:754-65 (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:
BDBM50379197
Synonyms:
CHEMBL2011266
Type:
Small organic molecule
Emp. Form.:
C25H20F3N3O4S
Mol. Mass.:
515.504
SMILES:
Cc1cc2c(c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F)-c1ccc[nH]c1=O |(35.01,-44.88,;36.34,-45.65,;37.67,-44.88,;39.01,-45.64,;40.48,-45.16,;41.39,-46.42,;42.74,-47.16,;44.06,-46.37,;42.76,-48.7,;44.11,-49.45,;44.87,-48.11,;45.65,-49.44,;44.13,-50.99,;43.39,-52.34,;44.93,-52.31,;40.48,-47.67,;41.29,-48.98,;40.56,-50.34,;39.02,-50.38,;38.29,-51.73,;36.75,-51.78,;39.1,-53.04,;40.65,-52.99,;41.37,-51.64,;42.91,-51.59,;39.01,-47.19,;37.68,-47.96,;36.34,-47.19,;35.01,-47.96,;41.25,-43.83,;40.48,-42.5,;41.23,-41.17,;42.78,-41.16,;43.56,-42.49,;42.79,-43.82,;43.57,-45.15,)|
Structure:
Search PDB for entries with ligand similarity: