Reaction Details  Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50550383
Substrate
n/a
Meas. Tech.
ChEMBL_2027536 (CHEMBL4681694)
IC50
2300±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:
BDBM50550383
Synonyms:
CHEMBL4760640
Type:
Small organic molecule
Emp. Form.:
C28H39N3O4S
Mol. Mass.:
513.692
SMILES:
OC(=O)C[C@H]1CCN(C1)c1ccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(SC2CCCCC2)n1 |r,wD:4.3,TLB:15:16:18:26.25.23,16:17:25:22.21.20,THB:24:23:18:21.16.20,22:21:18:26.25.23,22:23:18:21.16.20,16:21:25:26.18.17,(11.07,-25.08,;11.66,-26.48,;10.75,-27.68,;13.17,-26.67,;13.76,-28.06,;12.96,-29.39,;13.97,-30.56,;15.4,-29.95,;15.27,-28.41,;16.73,-30.75,;16.68,-32.3,;18,-33.1,;19.36,-32.35,;20.69,-33.17,;20.65,-34.72,;22.05,-32.43,;23.36,-33.23,;23.38,-34.63,;22.25,-35.85,;23.68,-35.45,;23.66,-33.95,;24.63,-32.77,;25.97,-33.31,;25.97,-34.76,;27.42,-34.69,;25.01,-35.97,;24.64,-35.1,;19.39,-30.82,;20.75,-30.07,;20.78,-28.53,;19.46,-27.73,;19.5,-26.18,;20.86,-25.44,;22.18,-26.24,;22.15,-27.78,;18.07,-30.01,)|
Structure:
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