Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278620
Substrate
n/a
Meas. Tech.
Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
13±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:
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:
BDBM278620
Synonyms:
(2E)-3-(1-{[5-[1- (Dimethylamino)cyclopropyl]- 3-(2,4,6-trichlorophenyl)-1,2- oxazol-4-yl]carbonyl}-3- methyl-1H-indol-4-yl)prop-2- enoic acid | US10040791, Example 82
Type:
Small organic molecule
Emp. Form.:
C27H22Cl3N3O4
Mol. Mass.:
558.84
SMILES:
CN(C)C1(CC1)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(-.89,4.78,;.2,3.69,;1.69,4.09,;-.2,2.2,;.2,.71,;1.29,1.8,;-1.69,1.8,;-2.93,2.71,;-4.18,1.8,;-3.7,.34,;-2.16,.34,;-1.39,-1,;-2.16,-2.33,;.15,-1,;1.05,.25,;2.52,-.23,;3.85,.54,;2.52,-1.77,;3.66,-2.8,;5.13,-2.32,;5.45,-.81,;6.91,-.34,;8.06,-1.37,;7.23,1.17,;3.34,-4.3,;1.88,-4.78,;.73,-3.75,;1.05,-2.24,;-4.79,-.75,;-6.28,-.35,;-6.68,1.14,;-7.37,-1.44,;-6.97,-2.93,;-8.06,-4.02,;-5.48,-3.33,;-4.39,-2.24,;-2.9,-2.64,)|
Structure:
Search PDB for entries with ligand similarity: