Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278569
Substrate
n/a
Meas. Tech.
Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
7.00±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:
Homo sapiens (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:
BDBM278569
Synonyms:
(2E)-3-(1-{[5-(2-Methoxypropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-1H-indol-4-yl)prop-2-enoic acid | US10040791, Example 31
Type:
Small organic molecule
Emp. Form.:
C25H19Cl3N2O5
Mol. Mass.:
533.788
SMILES:
COC(C)(C)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(.45,5.24,;.45,3.7,;-.89,2.93,;.45,2.16,;-.89,4.47,;-2.22,2.16,;-3.47,3.06,;-4.71,2.16,;-4.24,.69,;-2.7,.69,;-1.93,-.64,;-2.6,-1.81,;-.39,-.64,;.52,.6,;1.98,.13,;1.98,-1.41,;3.13,-2.44,;4.61,-2.04,;5.01,-.56,;6.5,-.16,;7.59,-1.25,;6.9,1.33,;2.81,-3.95,;1.34,-4.42,;.2,-3.39,;.52,-1.89,;-5.28,-1.24,;-4.51,-2.57,;-2.97,-2.57,;-5.28,-3.9,;-6.82,-3.9,;-7.59,-5.24,;-7.59,-2.57,;-6.82,-1.24,;-7.59,.1,)|
Structure:
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