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Target
Cytochrome P450 3A4
Ligand
BDBM50052246
Substrate
n/a
Meas. Tech.
ChEMBL_1456620 (CHEMBL3370220)
IC50
>5000±n/a nM
Citation
 Dragovich, PS; Fauber, BP; Boggs, J; Chen, J; Corson, LB; Ding, CZ; Eigenbrot, C; Ge, H; Giannetti, AM; Hunsaker, T; Labadie, S; Li, C; Liu, Y; Liu, Y; Ma, S; Malek, S; Peterson, D; Pitts, KE; Purkey, HE; Robarge, K; Salphati, L; Sideris, S; Ultsch, M; VanderPorten, E; Wang, J; Wei, B; Xu, Q; Yen, I; Yue, Q; Zhang, H; Zhang, X; Zhou, A Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg Med Chem Lett 24:3764-71 (2014) [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:
BDBM50052246
Synonyms:
CHEMBL3318481
Type:
Small organic molecule
Emp. Form.:
C19H13Cl2NO2S
Mol. Mass.:
390.283
SMILES:
OC1=C(Sc2ccccc2C#N)C(=O)CC(C1)c1c(Cl)cccc1Cl |c:1|
Structure:
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