Reaction Details |
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Target | Cytochrome P450 3A4 |
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Ligand | BDBM50258538 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_522831 (CHEMBL1002499) |
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IC50 | 1700±n/a nM |
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Citation | Lin, LS; Lanza, T; Jewell, JP; Liu, P; Jones, C; Kieczykowski, GR; Treonze, K; Si, Q; Manior, S; Koo, G; Tong, X; Wang, J; Schuelke, A; Pivnichny, J; Wang, R; Raab, C; Vincent, S; Davies, P; Maccoss, M; Mumford, RA; Hagmann, WK Discovery of N-{N-[(3-cyanophenyl)sulfonyl]-4(R)-cyclobutylamino-(L)-prolyl}-4-[(3',5'-dichloroisonicotinoyl) amino]-(L)-phenylalanine (MK-0668), an extremely potent and orally active antagonist of very late antigen-4. J Med Chem52:3449-52 (2009) [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 |
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: | MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMF
DMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISI
AEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS
MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICV
FPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSI
IFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVV
NETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS
KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLG
GLLQPEKPVVLKVESRDGTVSGA
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BDBM50258538 |
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n/a |
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Name | BDBM50258538 |
Synonyms: | (S)-ethyl 2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(cyclobutylamino)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoate | CHEMBL443928 |
Type | Small organic molecule |
Emp. Form. | C33H34Cl2N6O6S |
Mol. Mass. | 713.631 |
SMILES | CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)NC1CCC1 |r| |
Structure |
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