Reaction Details | |||
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Target | Cytochrome P450 3A4 | ||
Ligand | BDBM50272672 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_510060 (CHEMBL995203) | ||
IC50 | 10000±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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BDBM50272672 | |||
n/a | |||
Name | BDBM50272672 | ||
Synonyms: | (R)-2-(2-(3-(1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methyl-3-(2-(methylamino)-2-phenylethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-fluorophenoxy)ethoxy)acetic acid | CHEMBL506338 | ||
Type | Small organic molecule | ||
Emp. Form. | C32H30F5N3O6 | ||
Mol. Mass. | 647.5891 | ||
SMILES | CN[C@@H](Cn1c(=O)c(c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)-c1cccc(OCCOCC(O)=O)c1F)c1ccccc1 |r,wD:2.1,(11.14,-32.73,;12.47,-31.95,;12.47,-30.41,;13.8,-29.64,;15.14,-30.4,;16.46,-29.63,;16.46,-28.09,;17.79,-30.4,;17.79,-31.94,;19.13,-32.72,;16.46,-32.71,;16.46,-34.25,;15.68,-35.58,;16.51,-36.86,;18.05,-36.78,;15.82,-38.23,;14.27,-38.31,;13.44,-37.01,;14.14,-35.64,;13.31,-34.35,;12.49,-33.04,;12.01,-35.17,;14.61,-33.52,;15.14,-31.94,;13.8,-32.72,;19.12,-29.64,;20.45,-30.42,;21.79,-29.65,;21.8,-28.11,;20.45,-27.34,;20.45,-25.8,;21.79,-25.03,;21.79,-23.49,;23.12,-22.72,;23.12,-21.18,;24.45,-20.41,;25.79,-21.17,;24.45,-18.86,;19.12,-28.11,;17.79,-27.34,;11.13,-29.65,;11.14,-28.11,;9.8,-27.34,;8.47,-28.11,;8.48,-29.66,;9.81,-30.42,)| | ||
Structure |