Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278705
Substrate
n/a
Meas. Tech.
Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
37±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:
BDBM278705
Synonyms:
3-{[5-tert-Butyl-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-1-methyl-1H-benzo[g]indole-8-carboxylic acid | US10040791, Example 167
Type:
Small organic molecule
Emp. Form.:
C28H21Cl3N2O4
Mol. Mass.:
555.836
SMILES:
Cn1cc(C(=O)c2c(noc2C(C)(C)C)-c2c(Cl)cc(Cl)cc2Cl)c2ccc3ccc(cc3c12)C(O)=O |(.7,-13.31,;-.64,-14.08,;-2.1,-13.6,;-3.01,-14.85,;-4.55,-14.85,;-5.32,-16.18,;-5.32,-13.52,;-6.86,-13.52,;-7.33,-12.05,;-6.09,-11.15,;-4.84,-12.05,;-3.35,-11.65,;-2.27,-12.74,;-2.96,-10.17,;-1.87,-11.25,;-8.36,-14.82,;-7.96,-16.31,;-6.48,-16.71,;-9.05,-17.4,;-10.54,-17,;-11.63,-18.09,;-10.94,-15.51,;-9.85,-14.42,;-10.25,-12.94,;-2.1,-16.1,;-2.42,-17.6,;-1.28,-18.63,;.19,-18.16,;1.33,-19.19,;2.79,-18.71,;3.12,-17.21,;1.99,-16.25,;.51,-16.65,;-.64,-15.62,;4.58,-16.73,;5.72,-17.76,;4.9,-15.22,)|
Structure:
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