Reaction Details  Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic
Ligand
BDBM50550441
Substrate
n/a
Meas. Tech.
ChEMBL_2027536 (CHEMBL4681694)
IC50
270±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:
BDBM50550441
Synonyms:
CHEMBL4790846
Type:
Small organic molecule
Emp. Form.:
C28H39N3O5
Mol. Mass.:
497.6264
SMILES:
[H][C@@]12CN(C[C@]1([H])[C@H]2C(O)=O)c1ccc(C(=O)NC2C3CC4CC2CC(C4)(C3)OC)c(OCCC(C)C)n1 |r,wD:7.9,1.0,5.6,TLB:22:21:27:24.23.18,22:23:27:20.26.21,THB:26:25:18:20.21.22,26:21:27.25.24:18,28:25:18:20.21.22,17:18:27:20.26.21,(13.54,-13.37,;14.16,-11.97,;15.62,-12.44,;16.53,-11.2,;15.62,-9.95,;14.16,-10.43,;13.54,-9.02,;12.83,-11.2,;11.29,-11.2,;10.52,-12.53,;10.52,-9.86,;18.07,-11.2,;18.84,-9.86,;20.38,-9.86,;21.15,-11.2,;22.69,-11.2,;23.46,-12.53,;23.46,-9.86,;24.86,-9.47,;25.95,-10.36,;27.1,-9.68,;27.68,-8.46,;26.57,-7.54,;25.32,-8.21,;25.59,-9.7,;26.75,-10.65,;28,-9.96,;26.16,-11.99,;27.77,-11.67,;27.4,-13.07,;20.38,-12.53,;21.15,-13.86,;22.69,-13.86,;23.46,-15.2,;22.69,-16.53,;23.46,-17.86,;21.15,-16.53,;18.84,-12.53,)|
Structure:
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