Reaction Details | |||
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Target | Cytochrome P450 3A4 | ||
Ligand | BDBM50017297 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1362433 (CHEMBL3292789) | ||
IC50 | <1000±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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BDBM50017297 | |||
n/a | |||
Name | BDBM50017297 | ||
Synonyms: | CHEMBL3288009 | ||
Type | Small organic molecule | ||
Emp. Form. | C43H48FN7O3 | ||
Mol. Mass. | 729.8847 | ||
SMILES | Cc1cccc2nc(cn12)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(CN2CCC(CC2)N2CCCC2)cc1 |r,wU:13.14,16.21,(20.88,-1.83,;21.8,-3.06,;23.32,-2.87,;24.25,-4.11,;23.64,-5.52,;22.11,-5.7,;21.23,-6.95,;19.76,-6.49,;19.74,-4.96,;21.2,-4.46,;18.53,-7.41,;18.53,-8.95,;17.19,-6.63,;15.85,-7.41,;15.84,-8.95,;14.51,-9.72,;13.17,-8.95,;13.17,-7.41,;14.51,-6.64,;11.84,-9.72,;10.5,-8.96,;10.49,-7.41,;9.17,-9.73,;7.83,-8.97,;6.49,-9.74,;5.15,-8.97,;6.49,-11.29,;7.83,-12.06,;9.17,-11.29,;10.51,-12.06,;10.51,-13.6,;9.17,-14.37,;9.17,-15.91,;10.51,-16.69,;11.85,-15.9,;11.84,-14.36,;13.19,-16.67,;13.19,-18.21,;14.53,-18.97,;15.87,-18.2,;17.2,-18.96,;17.21,-20.5,;15.88,-21.26,;15.88,-22.79,;17.22,-23.56,;18.55,-22.79,;18.54,-21.25,;17.21,-25.09,;15.97,-25.99,;16.44,-27.46,;17.98,-27.45,;18.45,-25.99,;15.85,-16.65,;14.51,-15.89,)| | ||
Structure |