Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278554
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:
BDBM278554
Synonyms:
(2E)-[1-{[3-(2,4-Dichloro-6-fluorophenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]carbonyl}-3,4-dihydrobenzo[cd]indol-5(1H)- | US10040791, Example 16
Type:
Small organic molecule
Emp. Form.:
C26H18Cl2F2N2O4
Mol. Mass.:
531.335
SMILES:
CC(C)(F)c1onc(c1C(=O)n1cc2CC\C(=C/C(O)=O)c3cccc1c23)-c1c(F)cc(Cl)cc1Cl |(-.09,2.49,;-1.42,3.26,;-1.42,4.8,;-.09,4.03,;-2.75,2.49,;-4,3.39,;-5.24,2.49,;-4.77,1.02,;-3.23,1.02,;-2.46,-.31,;-3.1,-1.42,;-.92,-.31,;-.01,.94,;1.45,.46,;2.78,1.23,;4.12,.46,;4.12,-1.08,;5.45,-1.85,;6.79,-1.08,;8.12,-1.85,;6.79,.46,;2.78,-1.85,;2.78,-3.39,;1.45,-4.16,;.12,-3.39,;-.01,-1.56,;1.45,-1.08,;-5.81,-.8,;-5.04,-2.13,;-3.5,-2.13,;-5.81,-3.46,;-7.35,-3.46,;-8.12,-4.8,;-8.12,-2.13,;-7.35,-.8,;-8.12,.54,)|
Structure:
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