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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Isocitrate dehydrogenase [NADP] cytoplasmic | ||
| Ligand | BDBM50586270 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_2165763 (CHEMBL5050624) | ||
| IC50 | 197±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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| BDBM50586270 | |||
| n/a | |||
| Name | BDBM50586270 | ||
| Synonyms: | CHEMBL5084182 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C26H33N5O3 | ||
| Mol. Mass. | 463.5719 | ||
| SMILES | [H][C@]12CN(c3ccc4Nc5ncncc5CN(C(=O)[C@H]5CC[C@@H](CC5)OC(C)C)c4c3)[C@]([H])(CO1)C2 |r,wU:19.19,1.0,31.35,wD:22.26,(-5.47,2.53,;-5.86,1.04,;-4.53,.27,;-4.53,-1.27,;-3.2,-2.04,;-3.2,-3.58,;-1.86,-4.34,;-.53,-3.58,;.67,-4.53,;2.17,-4.18,;3.02,-5.45,;4.54,-5.34,;5.21,-3.97,;4.36,-2.7,;2.84,-2.81,;2.17,-1.43,;.66,-1.09,;.27,.4,;-1.22,.8,;1.35,1.49,;.96,2.98,;2.04,4.07,;3.53,3.67,;3.93,2.18,;2.84,1.09,;4.62,4.76,;6.11,4.36,;7.2,5.45,;6.51,2.87,;-.53,-2.04,;-1.86,-1.27,;-5.86,-2.04,;-5.86,-3.58,;-7.2,-1.27,;-7.2,.27,;-6.26,-.55,)| | ||
| Structure | 
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