Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM287809
Substrate
n/a
Meas. Tech.
R132H IDH1 Enzymatic Assay
IC50
1440±n/a nM
Citation
 Fischer, C; Bogen, SL; Childers, ML; Fradera Llinas, FX; Ellis, JM; Esposite, S; Hoffman, DM; Huang, C; Kattar, SD; Kim, AJ; Lampe, JW; Machacek, MR; McMasters, DR; Parker, Jr., DL; Reutershan, MH; Sciammetta, N; Shao, PP; Sloman, DL; Sun, W; Ujjainwalla, F; Wu, Z; Yu, Y; Gibeau, CR Tricyclic compounds as inhibitors of mutant IDH enzymes US Patent  US10508108 Publication Date 12/17/2019 
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:
BDBM287809
Synonyms:
1-[4-(5,11-dihydro-6H- pyrido[2,3-b] [1,5]benzodiazepin-6- ylcarbonyl)bicyclo[2.2.2] oct-2-en-1-yl]ethanone | US10086000, Example 27 | US10508108, Example 27
Type:
Small organic molecule
Emp. Form.:
C23H23N3O2
Mol. Mass.:
373.4476
SMILES:
CC(=O)C12CCC(CC1)(C=C2)C(=O)N1Cc2cccnc2Nc2ccccc12 |c:10,(4.72,3.61,;3.24,4.01,;2.84,5.5,;2.15,2.92,;.66,3.32,;-.43,2.23,;-.03,.74,;.37,2.23,;1.75,4.41,;1.46,.35,;2.55,1.43,;-1.12,-.35,;-2.61,.05,;-.72,-1.83,;.82,-1.83,;1.91,-2.92,;3.39,-2.52,;4.48,-3.61,;4.09,-5.1,;2.6,-5.5,;1.51,-4.41,;-.72,-4.91,;-2.06,-4.14,;-3.39,-4.91,;-4.72,-4.14,;-4.72,-2.6,;-3.39,-1.83,;-2.06,-2.6,)|
Structure:
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