Reaction Details  Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
Ligand
BDBM280046
Substrate
n/a
Meas. Tech.
In Vitro Assays for IDH1m (R132H or R132C) Inhibitors
pH
6.5±n/a
Temperature
298.15±n/a K
IC50
<50±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 [R132C]
Synonyms:
IDH1 | IDH1 R132C | IDH1(R132C) | IDHC_HUMAN | Isocitrate dehydrogenase (IDH1)(R132C) | Isocitrate dehydrogenase 1 mutant (R132C) | Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) (R132C) | PICD
Type:
Enzyme Catalytic Domain
Mol. Mass.:
46607.23
Organism:
Homo sapiens (Human)
Description:
O75874[R132C]
Residue:
414
Sequence:
MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGCHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL
  
Inhibitor
Name:
BDBM280046
Synonyms:
US10028961, Compound 199 | US10172864, Compound 199 | US10946023, Compound 199
Type:
Small organic molecule
Emp. Form.:
C24H22F6N6
Mol. Mass.:
508.4621
SMILES:
Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F |r,wU:9.12,7.7,(9.46,.32,;8.13,-.45,;8.13,-1.99,;6.8,-2.76,;5.46,-1.99,;5.46,-.45,;6.8,.32,;4.13,-2.76,;2.64,-2.36,;2.24,-3.85,;3.73,-4.25,;.91,-4.62,;-.43,-3.85,;-1.76,-4.62,;-3.09,-3.85,;-4.43,-4.62,;-5.76,-3.85,;-5.76,-2.31,;-7.22,-1.83,;-8.13,-3.08,;-9.46,-2.31,;-9.46,-3.85,;-7.22,-4.33,;-3.09,-2.31,;-1.76,-1.54,;-.43,-2.31,;-1.76,,;-3.09,.77,;-3.09,2.31,;-1.76,3.08,;-.43,2.31,;-.43,.77,;.91,3.08,;2.24,2.31,;.91,4.62,;2.24,3.85,)|
Structure:
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