| Reaction Details |
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 | Report a problem with these data |
| Target | Cytochrome P450 3A4 |
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| Ligand | BDBM50164512 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_1797910 (CHEMBL4270027) |
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| IC50 | 1300±n/a nM |
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| Citation |  Mandal, M; Mitra, K; Grotz, D; Lin, X; Palamanda, J; Kumari, P; Buevich, A; Caldwell, JP; Chen, X; Cox, K; Favreau, L; Hyde, L; Kennedy, ME; Kuvelkar, R; Liu, X; Mazzola, RD; Parker, E; Rindgen, D; Sherer, E; Wang, H; Zhu, Z; Stamford, AW; Cumming, JN Overcoming Time-Dependent Inhibition (TDI) of Cytochrome P450 3A4 (CYP3A4) Resulting from Bioactivation of a Fluoropyrimidine Moiety. J Med Chem61:10700-10708 (2018) [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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| BDBM50164512 |
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| n/a |
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| Name | BDBM50164512 |
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| Synonyms: | CHEMBL3800286 |
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| Type | Small organic molecule |
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| Emp. Form. | C23H20FN7O2S |
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| Mol. Mass. | 477.514 |
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| SMILES | [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r| |
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| Structure | 
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