Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278553
Substrate
n/a
Meas. Tech.
Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
12±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:
BDBM278553
Synonyms:
(2E)-[1-{[3-(2,4-Dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazol-4-yl]carbonyl}-3,4-dihydrobenzo[cd]indol-5(1H)- | US10040791, Example 15
Type:
Small organic molecule
Emp. Form.:
C28H21Cl2FN2O5
Mol. Mass.:
555.381
SMILES:
COC1(CCC1)c1onc(c1C(=O)n1cc2CC\C(=C/C(O)=O)c3cccc1c23)-c1c(F)cc(Cl)cc1Cl |(1.25,2.94,;-.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,;-5.04,-2.45,;-3.5,-2.45,;-5.81,-3.78,;-7.35,-3.78,;-8.12,-5.12,;-8.12,-2.45,;-7.35,-1.12,;-8.12,.22,)|
Structure:
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