Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278546
Substrate
n/a
Meas. Tech.
Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
8.00±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:
BDBM278546
Synonyms:
(2E)-[1-{[5-(3-Methyloxetan-3-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3,4-dihydrobenzo[cd]indol-5(1H)-ylidene]ethanoic acid | US10040791, Example 8
Type:
Small organic molecule
Emp. Form.:
C27H19Cl3N2O5
Mol. Mass.:
557.809
SMILES:
CC1(COC1)c1onc(c1C(=O)n1cc2CC\C(=C/C(O)=O)c3cccc1c23)-c1c(Cl)cc(Cl)cc1Cl |(-.09,2.17,;-1.42,2.94,;-.33,4.03,;-1.42,5.12,;-2.51,4.03,;-2.75,2.17,;-4,3.07,;-5.24,2.17,;-4.77,.7,;-3.23,.7,;-2.46,-.63,;-3.1,-1.74,;-.92,-.63,;-.01,.62,;1.45,.14,;2.78,.91,;4.12,.14,;4.12,-1.4,;5.45,-2.17,;6.79,-1.4,;8.12,-2.17,;6.79,.14,;2.78,-2.17,;2.78,-3.71,;1.45,-4.48,;.12,-3.71,;-.01,-1.87,;1.45,-1.4,;-5.81,-1.12,;-7.35,-1.12,;-8.12,.22,;-8.12,-2.45,;-7.35,-3.78,;-8.12,-5.12,;-5.81,-3.78,;-5.04,-2.45,;-3.5,-2.45,)|
Structure:
Search PDB for entries with ligand similarity: