Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278577
Substrate
n/a
Meas. Tech.
Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
12±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:
BDBM278577
Synonyms:
(2E)-3-(1-{[3-(2-Bromo-6-chlorophenyl)-5-(tert-butyl)-1,2-oxazol-4-yl]carbonyl}-1H-indol-4-yl)prop-2-enoic acid | US10040791, Example 39
Type:
Small organic molecule
Emp. Form.:
C25H20BrClN2O4
Mol. Mass.:
527.794
SMILES:
CC(C)(C)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Br |(.45,2.14,;-.89,2.91,;-.89,4.45,;.45,3.68,;-2.22,2.14,;-3.47,3.04,;-4.71,2.14,;-4.24,.67,;-2.7,.67,;-1.93,-.66,;-2.6,-1.83,;-.39,-.66,;.52,.58,;1.98,.11,;1.98,-1.43,;3.13,-2.46,;4.61,-2.06,;5.01,-.58,;6.5,-.18,;7.59,-1.27,;6.9,1.31,;2.81,-3.97,;1.34,-4.45,;.2,-3.42,;.52,-1.91,;-5.28,-1.26,;-4.51,-2.59,;-2.97,-2.59,;-5.28,-3.93,;-6.82,-3.93,;-7.59,-2.59,;-6.82,-1.26,;-7.59,.08,)|
Structure:
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