Reaction Details | |||
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Target | Cytochrome P450 3A4 | ||
Ligand | BDBM50017298 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1362433 (CHEMBL3292789) | ||
IC50 | 398±n/a nM | ||
Citation | De Savi, C; Cox, RJ; Warner, DJ; Cook, AR; Dickinson, MR; McDonough, A; Morrill, LC; Parker, B; Andrews, G; Young, SS; Gilmour, PS; Riley, R; Dearman, MS Efficacious inhaled PDE4 inhibitors with low emetic potential and long duration of action for the treatment of COPD. J Med Chem57:4661-76 (2014) [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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BDBM50017298 | |||
n/a | |||
Name | BDBM50017298 | ||
Synonyms: | CHEMBL3288010 | ||
Type | Small organic molecule | ||
Emp. Form. | C39H42FN7O3 | ||
Mol. Mass. | 675.7943 | ||
SMILES | C[C@H]1CN(Cc2ccc(cc2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc4ccccn4n3)c2)C[C@@H](C)N1 |r,wU:30.35,27.28,47.53,1.0,(29.15,-21.92,;30.48,-21.15,;30.48,-19.62,;31.81,-18.86,;31.8,-17.32,;30.47,-16.56,;29.13,-17.33,;27.8,-16.57,;27.79,-15.03,;29.12,-14.25,;30.45,-15.01,;26.45,-14.26,;25.12,-15.05,;23.78,-14.28,;23.78,-12.73,;25.11,-11.97,;25.11,-10.42,;23.77,-9.65,;22.44,-10.43,;21.09,-9.65,;21.09,-8.1,;19.76,-7.34,;22.43,-7.34,;23.77,-8.1,;25.1,-7.32,;25.1,-5.78,;26.44,-8.09,;27.77,-7.31,;29.11,-8.09,;30.44,-7.32,;30.45,-5.78,;29.11,-5,;27.77,-5.78,;31.79,-5,;33.12,-5.78,;33.12,-7.32,;34.36,-4.86,;34.34,-3.33,;35.79,-2.83,;36.4,-1.43,;37.92,-1.24,;38.84,-2.48,;38.23,-3.89,;36.71,-4.07,;35.83,-5.32,;26.45,-12.73,;33.14,-19.6,;33.14,-21.14,;34.48,-21.91,;31.82,-21.92,)| | ||
Structure |