Reaction Details  Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278622
Substrate
n/a
Meas. Tech.
Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
15±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:
BDBM278622
Synonyms:
(2E)-3-[3-Methyl-1-({5-[2- (methylamino)propan-2-yl]-3- (2,4,6-trichlorophenyl)-1,2- oxazol-4-yl]carbonyl}-1H- indol-4-yl)prop-2-enoic acid | US10040791, Example 84
Type:
Small organic molecule
Emp. Form.:
C26H22Cl3N3O4
Mol. Mass.:
546.83
SMILES:
CNC(C)(C)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cc(Cl)cc1Cl |(1.69,4.43,;1.29,2.95,;-.2,2.55,;.89,1.46,;.2,4.03,;-1.69,2.15,;-2.93,3.05,;-4.18,2.15,;-3.7,.68,;-2.16,.68,;-1.39,-.65,;-2.16,-1.98,;.15,-.65,;1.05,.6,;2.52,.12,;3.85,.89,;2.52,-1.42,;3.66,-2.45,;5.13,-1.97,;5.45,-.47,;6.91,.01,;8.06,-1.02,;7.23,1.51,;3.34,-3.96,;1.88,-4.43,;.73,-3.4,;1.05,-1.9,;-4.79,-.41,;-6.28,-.01,;-6.68,1.48,;-7.37,-1.1,;-6.97,-2.58,;-8.06,-3.67,;-5.48,-2.98,;-4.39,-1.89,;-2.9,-2.29,)|
Structure:
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