| Reaction Details |
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 | Report a problem with these data |
| Target | Cytochrome P450 3A4 |
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| Ligand | BDBM50314501 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_624608 (CHEMBL1111568) |
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| Ki | 70±n/a nM |
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| Citation |  McNulty, J; Nair, JJ; Singh, M; Crankshaw, DJ; Holloway, AC Potent and selective inhibition of human cytochrome P450 3A4 by seco-pancratistatin structural analogs. Bioorg Med Chem Lett20:2335-9 (2010) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Cytochrome P450 3A4 |
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| Name: | Cytochrome P450 3A4 |
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| 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 |
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| Type: | Enzyme |
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| Mol. Mass.: | 57349.57 |
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| Organism: | Homo sapiens (Human) |
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| Description: | n/a |
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| Residue: | 503 |
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| Sequence: | MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMF
DMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISI
AEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS
MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICV
FPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSI
IFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVV
NETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS
KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLG
GLLQPEKPVVLKVESRDGTVSGA
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| BDBM50314501 |
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| n/a |
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| Name | BDBM50314501 |
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| Synonyms: | ((4S,5S)-5-((1S,2S)-3-benzamido-2-(benzo[d][1,3]dioxol-5-yl)-1-(methoxymethoxy)propyl)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate | CHEMBL1089957 |
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| Type | Small organic molecule |
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| Emp. Form. | C32H37NO10S |
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| Mol. Mass. | 627.702 |
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| SMILES | COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1 |r| |
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| Structure | 
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