Reaction Details | |||
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Target | Cytochrome P450 3A4 | ||
Ligand | BDBM217435 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1662700 (CHEMBL4012381) | ||
IC50 | >50000±n/a nM | ||
Citation | Graceffa, RF; Boezio, AA; Able, J; Altmann, S; Berry, LM; Boezio, C; Butler, JR; Chu-Moyer, M; Cooke, M; DiMauro, EF; Dineen, TA; Feric Bojic, E; Foti, RS; Fremeau, RT; Guzman-Perez, A; Gao, H; Gunaydin, H; Huang, H; Huang, L; Ilch, C; Jarosh, M; Kornecook, T; Kreiman, CR; La, DS; Ligutti, J; Milgram, BC; Lin, MJ; Marx, IE; Nguyen, HN; Peterson, EA; Rescourio, G; Roberts, J; Schenkel, L; Shimanovich, R; Sparling, BA; Stellwagen, J; Taborn, K; Vaida, KR; Wang, J; Yeoman, J; Yu, V; Zhu, D; Moyer, BD; Weiss, MM Sulfonamides as Selective Na J Med Chem60:5990-6017 (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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BDBM217435 | |||
n/a | |||
Name | BDBM217435 | ||
Synonyms: | US9212182, 323 | US9212182, 324 | ||
Type | Small organic molecule | ||
Emp. Form. | C26H18F3N3O5S | ||
Mol. Mass. | 541.498 | ||
SMILES | COc1cc(ccc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1)-c1cccc(c1)C(F)(F)F |(6.67,-5.39,;5.33,-4.62,;4,-5.39,;4,-6.93,;2.67,-7.7,;1.33,-6.93,;1.33,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-1.9,1.33,;-3.44,-1.33,;-4,.77,;-5.33,,;-5.5,-1.53,;-7,-1.85,;-7.77,-.52,;-6.74,.63,;2.67,-9.24,;1.33,-10.01,;1.33,-11.55,;2.67,-12.32,;4,-11.55,;4,-10.01,;5.33,-12.32,;6.67,-13.09,;6.1,-10.99,;4.56,-13.65,)| | ||
Structure |