Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278631
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:
BDBM278631
Synonyms:
(2E)-3-(1-{[5-(1-Cyanocyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid | US10040791, Example 93
Type:
Small organic molecule
Emp. Form.:
C27H18Cl3N3O4
Mol. Mass.:
554.809
SMILES:
Cc1cn(C(=O)c2c(noc2C2(CCC2)C#N)-c2c(Cl)cc(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12 |(.39,23.9,;-.94,23.13,;-2.41,23.61,;-3.31,22.36,;-4.85,22.36,;-5.62,21.03,;-5.62,23.7,;-7.16,23.7,;-7.64,25.16,;-6.39,26.07,;-5.15,25.16,;-3.81,25.93,;-3.81,24.39,;-2.27,24.39,;-2.27,25.93,;-3.42,27.42,;-3.02,28.91,;-8.67,22.39,;-8.27,20.9,;-6.78,20.51,;-9.36,19.82,;-10.85,20.21,;-11.93,19.12,;-11.24,21.7,;-10.15,22.79,;-10.55,24.28,;-2.41,21.12,;-2.73,19.61,;-1.58,18.58,;-.12,19.06,;.2,20.56,;1.69,20.96,;2.09,22.45,;3.57,22.85,;4.66,21.76,;3.97,24.33,;-.94,21.59,)|
Structure:
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