Reaction Details  Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50550474
Substrate
n/a
Meas. Tech.
ChEMBL_2027536 (CHEMBL4681694)
IC50
3000±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:
BDBM50550474
Synonyms:
CHEMBL4778659
Type:
Small organic molecule
Emp. Form.:
C28H34N2O5
Mol. Mass.:
478.58
SMILES:
CC(C)CCOc1nc(ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2)-c1ccc(cc1)C(O)=O |TLB:25:22:15.16.17:19,14:15:19:21.22.24,THB:25:16:19:21.22.24,24:22:15:17.18.19,24:18:15:21.25.22,23:22:15:17.18.19,23:22:15.16.17:19,(21.68,-17.87,;20.33,-17.12,;19,-17.91,;20.31,-15.57,;18.97,-14.82,;18.95,-13.28,;17.59,-12.52,;16.27,-13.31,;14.92,-12.56,;14.91,-11.02,;16.23,-10.23,;17.58,-10.98,;18.9,-10.19,;18.88,-8.65,;20.25,-10.94,;21.5,-10.19,;22.92,-9.79,;22.91,-8.3,;23.89,-7.13,;22.62,-7.58,;22.63,-8.98,;23.88,-9.45,;25.2,-9.12,;26.66,-9.06,;25.21,-7.67,;24.24,-10.33,;13.6,-13.34,;12.26,-12.59,;10.93,-13.37,;10.95,-14.92,;12.3,-15.67,;13.63,-14.88,;9.62,-15.71,;8.27,-14.96,;9.64,-17.26,)|
Structure:
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