Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM278552
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:
BDBM278552
Synonyms:
(2E)-3-(1-{[3-(2,4-Dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl]prop-2-enoic acid | US10040791, Example 14
Type:
Small organic molecule
Emp. Form.:
C27H21Cl2FN2O5
Mol. Mass.:
543.37
SMILES:
COC1(CCC1)c1onc(c1C(=O)n1cc(C)c2c(\C=C\C(O)=O)cccc12)-c1c(F)cc(Cl)cc1Cl |(1.78,2.94,;.45,2.17,;-.89,2.94,;.2,4.03,;-.89,5.12,;-1.98,4.03,;-2.22,2.17,;-3.47,3.07,;-4.71,2.17,;-4.24,.7,;-2.7,.7,;-1.93,-.63,;-2.57,-1.74,;-.39,-.63,;.52,.62,;1.98,.14,;3.32,.91,;1.98,-1.4,;3.13,-2.43,;4.61,-2.03,;5.01,-.54,;6.5,-.14,;7.59,-1.23,;6.9,1.34,;2.81,-3.94,;1.34,-4.41,;.2,-3.38,;.52,-1.87,;-5.28,-1.12,;-4.51,-2.45,;-2.97,-2.45,;-5.28,-3.78,;-6.82,-3.78,;-7.59,-5.12,;-7.59,-2.45,;-6.82,-1.12,;-7.59,.22,)|
Structure:
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