Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM280119
Substrate
n/a
Meas. Tech.
In Vitro Assays for IDH1m (R132H or R132C) Inhibitors
pH
7.5±n/a
Temperature
298.15±n/a K
IC50
>1000±n/a nM
Comments
extracted
Citation
 Konteatis, ZD; Popovici-Muller, J; Travins, JM; Zahler, R; Cai, Z; Zhou, D Therapeutically active compounds and their methods of use US Patent  US10028961 Publication Date 7/24/2018 
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:
BDBM280119
Synonyms:
US10028961, Compound 272 | US10172864, Compound 272 | US10946023, Compound 272
Type:
Small organic molecule
Emp. Form.:
C29H25F5N6
Mol. Mass.:
552.541
SMILES:
Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(N[C@H]2C[C@H](C2)c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F |r,wU:16.17,9.12,18.22,7.7,(11.22,.32,;9.89,-.45,;9.89,-1.99,;8.55,-2.76,;7.22,-1.99,;7.22,-.45,;8.55,.32,;5.89,-2.76,;4.4,-2.36,;4,-3.85,;5.49,-4.25,;2.67,-4.62,;1.33,-3.85,;,-4.62,;-1.33,-3.85,;-2.67,-4.62,;-4,-3.85,;-5.49,-4.25,;-5.89,-2.76,;-4.4,-2.36,;-7.22,-1.99,;-7.22,-.45,;-8.55,.32,;-9.89,-.45,;-11.22,.32,;-9.89,-1.99,;-8.55,-2.76,;-1.33,-2.31,;,-1.54,;1.33,-2.31,;;-1.33,.77,;-1.33,2.31,;,3.08,;1.33,2.31,;1.33,.77,;2.67,3.08,;2.67,4.62,;4,2.31,;4,3.85,)|
Structure:
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