Reaction Details | |||
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Target | Isocitrate dehydrogenase [NADP] cytoplasmic | ||
Ligand | BDBM412522 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_2165763 (CHEMBL5050624) | ||
IC50 | 21±n/a nM | ||
Citation | Huang, C; Fischer, C; Machacek, MR; Bogen, S; Biftu, T; Huang, X; Reutershan, MH; Otte, R; Hong, Q; Wu, Z; Yu, Y; Park, M; Chen, L; Biju, P; Knemeyer, I; Lu, P; Kochansky, CJ; Hicks, MB; Liu, Y; Helmy, R; Fradera, X; Donofrio, A; Close, J; Maddess, ML; White, C; Sloman, DL; Sciammetta, N; Lu, J; Gibeau, C; Simov, V; Zhang, H; Fuller, P; Witter, D Diminishing GSH-Adduct Formation of Tricyclic Diazepine-based Mutant IDH1 Inhibitors. ACS Med Chem Lett13:734-741 (2022) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Isocitrate dehydrogenase [NADP] cytoplasmic | |||
Name: | Isocitrate dehydrogenase [NADP] cytoplasmic | ||
Synonyms: | Cytosolic NADP-isocitrate dehydrogenase | IDH | IDH1 | IDHC_HUMAN | IDP | Isocitrate Dehydrogenase (IDH1) | Isocitrate dehydrogenase 1 (IDH1) | NADP(+)-specific ICDH | Oxalosuccinate decarboxylase | PICD | ||
Type: | Protein | ||
Mol. Mass.: | 46661.29 | ||
Organism: | Homo sapiens (Human) | ||
Description: | O75874 | ||
Residue: | 414 | ||
Sequence: |
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BDBM412522 | |||
n/a | |||
Name | BDBM412522 | ||
Synonyms: | US10399972, Example 13 | US10399972, Example 14 | [3-fluoro-8-(2-oxa-5- azabicyclo[2.2.2]oct-5-yl)-5,11- dihydro-6H-pyrido[2,3- b][1,5]benzodiazepin-6-yl][trans- 4-(propan-2- yloxy)cyclohexyl]methanone | ||
Type | Small organic molecule | ||
Emp. Form. | C28H35FN4O3 | ||
Mol. Mass. | 494.6009 | ||
SMILES | CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(6.54,2.79,;6.19,4.29,;7.32,5.34,;4.72,4.74,;3.59,3.7,;2.12,4.15,;.99,3.1,;1.34,1.6,;2.81,1.15,;3.94,2.2,;.21,.55,;-1.26,1.01,;.55,-.95,;2.05,-1.29,;2.72,-2.68,;4.25,-2.56,;5.12,-3.83,;6.66,-3.72,;4.45,-5.22,;2.92,-5.34,;2.05,-4.07,;.55,-4.41,;-.65,-3.45,;-1.99,-4.22,;-3.32,-3.45,;-3.32,-1.91,;-1.99,-1.14,;-.65,-1.91,;-4.66,-1.14,;-4.66,.4,;-5.99,1.17,;-5.59,-.32,;-6.77,-.68,;-5.99,-1.91,;-7.32,-1.14,;-7.32,.4,)| | ||
Structure |