Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278565
Substrate
n/a
Meas. Tech.
Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
11±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:
BDBM278565
Synonyms:
(2E)-3-(1-{[3-(2,6-Dichlorophenyl)-5-(2-methoxypropan-2-yl)-1,2-oxazol-4-yl]carbonyl}-1H-indol-4-yl)prop-2-enoic acid | US10040791, Example 27
Type:
Small organic molecule
Emp. Form.:
C25H20Cl2N2O5
Mol. Mass.:
499.343
SMILES:
COC(C)(C)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl |(.45,4.83,;.45,3.29,;-.89,2.52,;.45,1.75,;-.89,4.06,;-2.22,1.75,;-3.47,2.66,;-4.71,1.75,;-4.24,.29,;-2.7,.29,;-1.93,-1.05,;-2.6,-2.22,;-.39,-1.05,;.52,.2,;1.98,-.28,;1.98,-1.82,;3.13,-2.85,;4.61,-2.45,;5.01,-.96,;6.5,-.56,;7.59,-1.65,;6.9,.92,;2.81,-4.35,;1.34,-4.83,;.2,-3.8,;.52,-2.29,;-5.28,-1.64,;-4.51,-2.98,;-2.97,-2.98,;-5.28,-4.31,;-6.82,-4.31,;-7.59,-2.98,;-6.82,-1.64,;-7.59,-.31,)|
Structure:
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