Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278623
Substrate
n/a
Meas. Tech.
Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
14±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:
BDBM278623
Synonyms:
(2E)-[1-({5-[2- (Methylamino)propan-2-yl]-3- (2,4,6-trichlorophenyl)-1,2- oxazol-4-yl}carbonyl)-3,4- dihydrobenzo[cd]indol-5(1H)- ylidene]ethanoic acid | US10040791, Example 85
Type:
Small organic molecule
Emp. Form.:
C27H22Cl3N3O4
Mol. Mass.:
558.84
SMILES:
CNC(C)(C)c1onc(c1C(=O)n1cc2CC\C(=C/C(O)=O)c3cccc1c23)-c1c(Cl)cc(Cl)cc1Cl |(1.12,4.47,;.72,2.98,;-.76,2.58,;.33,1.49,;-.36,4.07,;-2.25,2.18,;-3.5,3.09,;-4.74,2.18,;-4.27,.72,;-2.73,.72,;-1.96,-.62,;-2.73,-1.95,;-.42,-.62,;.49,.63,;1.95,.15,;3.29,.92,;4.62,.15,;4.62,-1.39,;5.95,-2.16,;7.29,-1.39,;8.62,-2.16,;7.29,.15,;3.29,-2.16,;3.29,-3.7,;1.95,-4.47,;.62,-3.7,;.62,-2.16,;1.95,-1.39,;-5.36,-.37,;-6.84,.03,;-7.24,1.51,;-7.93,-1.06,;-7.53,-2.55,;-8.62,-3.64,;-6.05,-2.95,;-4.96,-1.86,;-3.47,-2.26,)|
Structure:
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