Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
Ligand
BDBM278549
Substrate
n/a
Meas. Tech.
Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
112±n/a nM
Comments
extracted
Citation
 Saito, S; Itoh, M; Fujisawa, T; Saito, H; Kiyotsuka, Y; Watanabe, H; Matsunaga, H; Kagoshima, Y; Suzuki, T; Ogawara, Y; Kitabayashi, K Isoxazole derivative as mutant isocitrate dehydrogenase 1 inhibitor US Patent  US10040791 Publication Date 8/7/2018 
Target
Name:
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
Synonyms:
IDH1 | IDH1 R132C | IDH1(R132C) | IDHC_HUMAN | Isocitrate dehydrogenase (IDH1)(R132C) | Isocitrate dehydrogenase 1 mutant (R132C) | Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) (R132C) | PICD
Type:
Enzyme Catalytic Domain
Mol. Mass.:
46607.23
Organism:
Homo sapiens (Human)
Description:
O75874[R132C]
Residue:
414
Sequence:
MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGCHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL
  
Inhibitor
Name:
BDBM278549
Synonyms:
(2E)-3-(1-{[3-(3,5-Dichloropyridin-2-yl)-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid | US10040791, Example 11
Type:
Small organic molecule
Emp. Form.:
C24H18Cl2FN3O4
Mol. Mass.:
502.322
SMILES:
Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2c(Cl)cncc2Cl)c2cccc(\C=C\C(O)=O)c12 |(3.32,.88,;1.98,.11,;.52,.58,;-.39,-.66,;-1.93,-.66,;-2.57,-1.77,;-2.7,.67,;-4.24,.67,;-4.71,2.14,;-3.47,3.04,;-2.22,2.14,;-.89,2.91,;-.89,4.45,;.45,2.14,;.45,3.68,;-5.28,-1.15,;-6.82,-1.15,;-7.59,.18,;-7.59,-2.48,;-6.82,-3.82,;-5.28,-3.82,;-4.51,-2.48,;-2.97,-2.48,;.52,-1.91,;.2,-3.42,;1.34,-4.45,;2.81,-3.97,;3.13,-2.46,;4.61,-2.06,;5.01,-.58,;6.5,-.18,;7.59,-1.27,;6.9,1.31,;1.98,-1.43,)|
Structure:
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