Reaction Details |
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Target | Cytochrome P450 3A4 |
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Ligand | BDBM50069447 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_873336 (CHEMBL2185189) |
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IC50 | 15±n/a nM |
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Citation | Orr, ST; Ripp, SL; Ballard, TE; Henderson, JL; Scott, DO; Obach, RS; Sun, H; Kalgutkar, AS Mechanism-based inactivation (MBI) of cytochrome P450 enzymes: structure-activity relationships and discovery strategies to mitigate drug-drug interaction risks. J Med Chem55:4896-933 (2012) [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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BDBM50069447 |
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n/a |
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Name | BDBM50069447 |
Synonyms: | 1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta2-1,2,4-triazolin-5-one | 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one | CHEMBL623 | NEFAZODONE | US9138393, Nefazodone HCl | US9144538, Nefazodone HCl |
Type | Small organic molecule |
Emp. Form. | C25H32ClN5O2 |
Mol. Mass. | 470.007 |
SMILES | CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1 |
Structure |
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