Reaction Details | |||
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Target | Cytochrome P450 3A4 | ||
Ligand | BDBM50329309 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_675407 (CHEMBL1273487) | ||
IC50 | 3300±n/a nM | ||
Citation | Tice, CM; Zhao, W; Krosky, PM; Kruk, BA; Berbaum, J; Johnson, JA; Bukhtiyarov, Y; Panemangalore, R; Scott, BB; Zhao, Y; Bruno, JG; Howard, L; Togias, J; Ye, YJ; Singh, SB; McKeever, BM; Lindblom, PR; Guo, J; Guo, R; Nar, H; Schuler-Metz, A; Gregg, RE; Leftheris, K; Harrison, RK; McGeehan, GM; Zhuang, L; Claremon, DA Discovery and optimization of adamantyl carbamate inhibitors of 11ß-HSD1. Bioorg Med Chem Lett20:6725-9 (2010) [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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BDBM50329309 | |||
n/a | |||
Name | BDBM50329309 | ||
Synonyms: | (R)-3-(3-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester | CHEMBL1271218 | ||
Type | Small organic molecule | ||
Emp. Form. | C22H27F3N4O3 | ||
Mol. Mass. | 452.47 | ||
SMILES | NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C(F)(F)F)C(C3)C2 |r,wU:16.19,9.10,wD:3.2,TLB:6:5:31:8.7.9,6:7:4.5.30:31,THB:9:7:4:30.29.31,9:29:4:8.6.7,10:9:4.5.30:31,(7.67,-22.53,;9.01,-21.75,;9.02,-20.21,;10.35,-22.53,;9.16,-23.81,;10.66,-23.39,;12.06,-23.95,;13.08,-22.68,;11.68,-23.02,;13.09,-21.15,;14.43,-20.39,;15.75,-21.17,;15.74,-22.71,;17.1,-20.41,;17.12,-18.87,;18.6,-18.42,;19.48,-19.68,;18.55,-20.91,;21.02,-19.7,;21.81,-18.38,;21.06,-17.05,;21.85,-15.73,;23.39,-15.75,;24.14,-17.09,;23.35,-18.41,;24.1,-19.76,;23.3,-21.08,;25.64,-19.79,;24.86,-21.09,;11.69,-20.57,;10.65,-21.8,;10.35,-21.05,)| | ||
Structure |