Reaction Details | |||
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Target | Cytochrome P450 3A4 | ||
Ligand | BDBM50237531 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1660136 (CHEMBL4009748) | ||
IC50 | 9800±n/a nM | ||
Citation | Wu, YJ; Guernon, J; Shi, J; Ditta, J; Robbins, KJ; Rajamani, R; Easton, A; Newton, A; Bourin, C; Mosure, K; Soars, MG; Knox, RJ; Matchett, M; Pieschl, RL; Post-Munson, DJ; Wang, S; Herrington, J; Graef, J; Newberry, K; Bristow, LJ; Meanwell, NA; Olson, R; Thompson, LA; Dzierba, C Development of New Benzenesulfonamides As Potent and Selective Na J Med Chem60:2513-2525 (2017) [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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BDBM50237531 | |||
n/a | |||
Name | BDBM50237531 | ||
Synonyms: | CHEMBL4077266 | ||
Type | Small organic molecule | ||
Emp. Form. | C23H26ClFN4O2S2 | ||
Mol. Mass. | 509.06 | ||
SMILES | N[C@H]1CC[C@](CCNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)(CC1)c1ccccc1 |r,wU:1.0,wD:4.4,(42.57,-44.7,;42.62,-43.17,;41.32,-42.35,;41.37,-40.82,;42.72,-40.1,;43.49,-38.77,;45.03,-38.78,;45.8,-40.12,;47.33,-40.12,;48.1,-38.8,;49.63,-38.81,;50.4,-37.47,;50.4,-40.15,;49.63,-41.48,;48.09,-41.47,;47.31,-42.79,;51.94,-40.15,;52.35,-38.66,;53.44,-39.76,;52.71,-41.49,;54.25,-41.49,;55.15,-40.25,;56.62,-40.73,;56.61,-42.27,;55.14,-42.74,;44.03,-40.9,;43.98,-42.44,;41.62,-39,;42.03,-37.49,;40.93,-36.39,;39.42,-36.79,;39.02,-38.31,;40.12,-39.4,)| | ||
Structure |