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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Isocitrate dehydrogenase [NADP] cytoplasmic | ||
| Ligand | BDBM50567821 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_2103887 (CHEMBL4812390) | ||
| IC50 | 39±n/a nM | ||
| Citation |  Rohde, JM; Karavadhi, S; Pragani, R; Liu, L; Fang, Y; Zhang, W; McIver, A; Zheng, H; Liu, Q; Davis, MI; Urban, DJ; Lee, TD; Cheff, DM; Hollingshead, M; Henderson, MJ; Martinez, NJ; Brimacombe, KR; Yasgar, A; Zhao, W; Klumpp-Thomas, C; Michael, S; Covey, J; Moore, WJ; Stott, GM; Li, Z; Simeonov, A; Jadhav, A; Frye, S; Hall, MD; Shen, M; Wang, X; Patnaik, S; Boxer, MB Discovery and Optimization of 2 J Med Chem64:4913-4946 (2021) [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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| BDBM50567821 | |||
| n/a | |||
| Name | BDBM50567821 | ||
| Synonyms: | CHEMBL4875277 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C33H33ClN4O3S | ||
| Mol. Mass. | 601.158 | ||
| SMILES | CCc1cccc(CC)c1-n1c(C=C(C)C)c(cc(-c2nc(cs2)-c2ccc(Cl)cc2)c1=O)C(=O)N1CCNC(=O)C1 |(61.23,-13.13,;59.88,-12.39,;58.57,-13.2,;58.61,-14.74,;57.3,-15.55,;55.94,-14.81,;55.9,-13.28,;54.55,-12.54,;53.23,-13.34,;57.22,-12.47,;57.18,-10.93,;55.85,-10.17,;54.52,-10.95,;53.02,-10.54,;52.63,-9.05,;51.93,-11.62,;55.85,-8.63,;57.18,-7.86,;58.51,-8.63,;59.84,-7.86,;61.25,-8.49,;62.28,-7.35,;61.52,-6.01,;60.01,-6.33,;63.8,-7.52,;64.43,-8.93,;65.96,-9.09,;66.87,-7.85,;68.4,-8.01,;66.24,-6.44,;64.71,-6.28,;58.51,-10.17,;59.84,-10.95,;54.52,-7.87,;53.18,-8.64,;54.51,-6.33,;55.84,-5.56,;55.84,-4.02,;54.51,-3.25,;53.17,-4.02,;51.84,-3.25,;53.17,-5.57,)| | ||
| Structure | 
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