Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM363558
Substrate
n/a
Meas. Tech.
In Vitro Assays for IDH1m (R132H or R132C) Inhibitors
IC50
<100±n/a nM
Citation
 Lemieux, RM; Popovici-Muller, J; Travins, J; Cai, Z; Cui, D; Zhou, D Therapeutically active compounds and their methods of use US Patent  US11021515 Publication Date 6/1/2021 
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:
BDBM363558
Synonyms:
US10640534, Compound 49 | US10689414, Compound 49 | US10717764, Compound 49 | US11021515, Compound 49 | US11667673, Compound 49 | US9850277, Compound 49
Type:
Small organic molecule
Emp. Form.:
C27H24ClF2N5O3
Mol. Mass.:
539.961
SMILES:
FC1CC(C1)NC(=O)[C@@H](N(C(=O)[C@@H]1CCC(=O)N1c1ncccn1)c1cccc(F)c1)c1ccccc1Cl |r,wU:8.9,wD:12.12,(-7.54,2.24,;-6.21,1.47,;-4.72,1.87,;-4.32,.38,;-5.81,-.01,;-2.99,-.38,;-1.65,.38,;-1.65,1.93,;-.32,-.38,;1.01,.38,;2.35,-.38,;2.35,-1.93,;3.68,.38,;3.68,1.93,;5.15,2.4,;6.05,1.15,;7.54,.76,;5.15,-.09,;5.55,-1.58,;4.46,-2.67,;4.86,-4.15,;6.34,-4.55,;7.43,-3.46,;7.03,-1.98,;1.01,1.93,;-.32,2.69,;-.32,4.23,;1.01,5,;2.35,4.23,;3.68,5,;2.35,2.69,;-.32,-1.93,;1.01,-2.69,;1.01,-4.23,;-.32,-5,;-1.65,-4.23,;-1.65,-2.69,;-3.19,-2.69,)|
Structure:
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