Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278673
Substrate
n/a
Meas. Tech.
Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
14±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 [R132H]
Synonyms:
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) | IDH1 | IDH1 R132H | IDH1(R132H) | IDHC_HUMAN | Isocitrate dehydrogenase (IDH1)(R132H) | Isocitrate dehydrogenase 1 mutant (R132H) | Isocitrate dehydrogenase [NADP] cytoplasmic (IDH)(R132H) | Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1)(R132H) | Isocitrate dehydrogenase [NADP] cytoplasmic (R132H) | PICD
Type:
Protein
Mol. Mass.:
46641.74
Organism:
Human
Description:
Human IDH1 R132H (SEQ ID No. 2 in patent). First three are removed. Google patent parsed wrong.
Residue:
414
Sequence:
MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL
  
Inhibitor
Name:
BDBM278673
Synonyms:
(2E)-3-(1-{[3-(2,6-Dichlorophenyl)-5-(pyrrolidin-1-yl)-1,2-oxazol-4-yl]carbonyl}-1H-indol-4-yl)prop-2-enoic acid | US10040791, Example 135
Type:
Small organic molecule
Emp. Form.:
C25H19Cl2N3O4
Mol. Mass.:
496.342
SMILES:
OC(=O)\C=C\c1cccc2n(ccc12)C(=O)c1c(onc1-c1c(Cl)cccc1Cl)N1CCCC1 |(7.71,-1,;6.57,.03,;6.89,1.54,;5.1,-.44,;4.78,-1.95,;3.32,-2.43,;3,-3.93,;1.53,-4.41,;.39,-3.38,;.71,-1.87,;-.2,-.63,;.71,.62,;2.17,.14,;2.17,-1.4,;-1.74,-.63,;-2.51,-1.96,;-2.51,.71,;-2.03,2.17,;-3.28,3.08,;-4.52,2.17,;-4.05,.71,;-5.14,-.38,;-4.74,-1.87,;-3.48,-2.2,;-5.83,-2.96,;-7.31,-2.56,;-7.71,-1.07,;-6.62,.02,;-7.02,1.51,;-.7,2.94,;-.22,4.41,;1.32,4.41,;1.79,2.94,;.55,2.04,)|
Structure:
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