Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278621
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:
BDBM278621
Synonyms:
(2E)-3-(3-Methyl-1-{[5-[1-(methylamino)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-1H-indol-4-yl)prop-2-enoic acid | US10040791, Example 83
Type:
Small organic molecule
Emp. Form.:
C27H22Cl3N3O4
Mol. Mass.:
558.84
SMILES:
CNC1(CCC1)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(-3.51,-3.31,;-2.42,-4.4,;-2.82,-5.89,;-2.82,-7.43,;-1.28,-7.43,;-1.28,-5.89,;-4.31,-6.28,;-5.56,-5.38,;-6.8,-6.28,;-6.33,-7.75,;-4.79,-7.75,;-4.02,-9.08,;-4.79,-10.42,;-2.48,-9.08,;-1.57,-7.84,;-.11,-8.31,;1.43,-7.42,;-.11,-9.85,;1.04,-10.88,;2.53,-10.48,;2.92,-9,;4.41,-8.6,;5.5,-9.69,;4.81,-7.11,;.72,-12.39,;-.75,-12.87,;-1.89,-11.83,;-1.57,-10.33,;-7.72,-9.05,;-7.32,-10.54,;-5.84,-10.94,;-8.41,-11.63,;-9.9,-11.23,;-10.99,-12.32,;-10.3,-9.74,;-9.21,-8.66,;-9.61,-7.17,)|
Structure:
Search PDB for entries with ligand similarity: