Reaction Details  Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50550480
Substrate
n/a
Meas. Tech.
ChEMBL_2027536 (CHEMBL4681694)
IC50
4500±n/a nM
Citation
 Jones, S; Ahmet, J; Ayton, K; Ball, M; Cockerill, M; Fairweather, E; Hamilton, N; Harper, P; Hitchin, J; Jordan, A; Levy, C; Lopez, R; McKenzie, E; Packer, M; Plant, D; Simpson, I; Simpson, P; Sinclair, I; Somervaille, TC; Small, H; Spencer, GJ; Thomson, G; Tonge, M; Waddell, I; Walsh, J; Waszkowycz, B; Wigglesworth, M; Wiseman, DH; Ogilvie, D Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells. J Med Chem 59:11120-11137 (2016) [PubMed]
Target
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:
MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL
  
Inhibitor
Name:
BDBM50550480
Synonyms:
CHEMBL4743661
Type:
Small organic molecule
Emp. Form.:
C30H35N3O5
Mol. Mass.:
517.616
SMILES:
[H][C@@]12CN(C[C@]1([H])[C@H]2C(O)=O)c1ccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(OCc2ccccc2C)n1 |r,wD:7.9,5.6,1.0,TLB:17:18:22:24.25.27,28:25:18.19.20:22,THB:28:19:22:24.25.27,27:25:18:20.21.22,27:21:18:24.28.25,26:25:18:20.21.22,26:25:18.19.20:22,(10.34,-18.11,;10.15,-16.58,;11.65,-16.23,;11.78,-14.69,;10.37,-14.1,;9.35,-15.26,;8.09,-14.38,;8.61,-16.61,;7.29,-17.41,;5.94,-16.66,;7.32,-18.95,;13.1,-13.9,;13.07,-12.36,;14.39,-11.55,;15.73,-12.3,;17.06,-11.5,;18.41,-12.24,;17.03,-9.96,;18.29,-9.24,;19.71,-8.81,;19.67,-7.31,;20.63,-6.12,;19.36,-6.6,;19.4,-8,;20.67,-8.44,;21.98,-8.09,;23.44,-8,;21.97,-6.64,;21.05,-9.32,;15.77,-13.84,;17.12,-14.58,;18.44,-13.78,;19.79,-14.53,;21.11,-13.73,;22.46,-14.48,;22.49,-16.02,;21.17,-16.81,;19.82,-16.07,;18.51,-16.87,;14.45,-14.64,)|
Structure:
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