Reaction Details  Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50550385
Substrate
n/a
Meas. Tech.
ChEMBL_2027536 (CHEMBL4681694)
IC50
1630±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:
BDBM50550385
Synonyms:
CHEMBL4753084
Type:
Small organic molecule
Emp. Form.:
C27H37N3O4S
Mol. Mass.:
499.665
SMILES:
[H][C@@]12CN(C[C@]1([H])[C@H]2C(O)=O)c1ccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(SCCC(C)C)n1 |r,wD:5.6,1.0,7.9,TLB:17:18:20:27.28.25,26:25:18:20.21.22,THB:27:25:18:20.21.22,27:21:18:28.25.24,26:25:20:18.23.22,24:25:20:18.23.22,24:23:20:27.28.25,(34.39,-33.02,;34.79,-31.53,;35.81,-32.71,;37.23,-32.09,;37.1,-30.56,;35.59,-30.21,;36.36,-28.87,;34.04,-30.18,;32.75,-29.39,;32.78,-27.87,;31.41,-30.12,;38.56,-32.89,;38.51,-34.44,;39.84,-35.24,;41.2,-34.5,;42.53,-35.31,;42.49,-36.86,;43.86,-34.57,;45.18,-35.36,;45.19,-36.77,;44.06,-37.99,;45.49,-37.59,;45.46,-36.08,;46.45,-34.92,;47.79,-35.45,;47.78,-36.9,;49.22,-36.83,;46.81,-38.12,;46.45,-37.24,;41.24,-32.96,;42.59,-32.21,;42.62,-30.67,;43.89,-29.79,;45.26,-30.44,;46.51,-29.57,;45.38,-31.95,;39.91,-32.15,)|
Structure:
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