Reaction Details 
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Cytochrome P450 3A4
Ligand
BDBM50530537
Substrate
n/a
Meas. Tech.
ChEMBL_1913292 (CHEMBL4415875)
IC50
50000±n/a nM
Citation
Focken, T; Burford, K; Grimwood, ME; Zenova, A; Andrez, JC; Gong, W; Wilson, M; Taron, M; Decker, S; Lofstrand, V; Chowdhury, S; Shuart, N; Lin, S; Goodchild, SJ; Young, C; Soriano, M; Tari, PK; Waldbrook, M; Nelkenbrecher, K; Kwan, R; Lindgren, A; de Boer, G; Lee, S; Sojo, L; DeVita, RJ; Cohen, CJ; Wesolowski, SS; Johnson, JP; Dehnhardt, CM; Empfield, JR Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective Na J Med Chem 62:9618-9641 (2019) [PubMed] ArticleMore Info.:
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:
BDBM50530537
Synonyms:
CHEMBL4471825
Type:
Small organic molecule
Emp. Form.:
C22H25F3N4O2S2
Mol. Mass.:
498.585
SMILES:
CN(Cc1cccc(F)c1CNc1cc(F)c(c(F)c1)S(=O)(=O)Nc1cscn1)C(C)(C)C
Structure:
