Reaction Details | |||
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Target | Cytochrome P450 3A4 | ||
Ligand | BDBM50272667 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_510060 (CHEMBL995203) | ||
IC50 | 42000±n/a nM | ||
Citation | Regan, CF; Guo, Z; Chen, Y; Huang, CQ; Chen, M; Jiang, W; Rueter, JK; Coon, T; Chen, C; Saunders, J; Brown, MS; Betz, SF; Struthers, RS; Yang, C; Wen, J; Madan, A; Zhu, YF Zwitterionic uracil derivatives as potent GnRH receptor antagonists with improved pharmaceutical properties. Bioorg Med Chem Lett18:4503-7 (2008) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Cytochrome P450 3A4 | |||
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: |
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BDBM50272667 | |||
n/a | |||
Name | BDBM50272667 | ||
Synonyms: | (R)-5-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-3-(2-(dimethylamino)-2-phenylethyl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-fluorophenoxy)pentanoic acid | CHEMBL509267 | ||
Type | Small organic molecule | ||
Emp. Form. | C34H34F5N3O5 | ||
Mol. Mass. | 659.6429 | ||
SMILES | CN(C)[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCCCC(O)=O)c1F)c1ccccc1 |r,wD:3.2,(-6.99,-28.14,;-5.66,-27.37,;-5.67,-28.91,;-5.66,-25.83,;-4.33,-25.06,;-2.99,-25.82,;-1.67,-25.04,;-1.67,-23.5,;-.34,-25.82,;-.34,-27.36,;1,-28.13,;-1.67,-28.12,;-1.67,-29.66,;-.96,-31.03,;.57,-31.01,;1.32,-29.67,;1.35,-32.33,;.6,-33.68,;-.95,-33.7,;-1.73,-32.37,;-3.27,-32.38,;-4.81,-32.38,;-3.26,-33.92,;-3.27,-30.84,;-2.99,-27.36,;-4.33,-28.13,;.99,-25.06,;2.32,-25.84,;3.66,-25.07,;3.67,-23.53,;2.32,-22.76,;2.32,-21.22,;3.66,-20.45,;3.66,-18.91,;4.99,-18.14,;4.99,-16.6,;6.32,-15.82,;7.66,-16.59,;6.32,-14.28,;.99,-23.53,;-.34,-22.76,;-7,-25.06,;-6.99,-23.53,;-8.33,-22.76,;-9.66,-23.53,;-9.65,-25.08,;-8.32,-25.84,)| | ||
Structure |