Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM287867
Substrate
n/a
Meas. Tech.
R132H IDH1 Enzymatic Assay
pH
7±n/a
Temperature
298.15±n/a K
IC50
56.0±n/a nM
Comments
extracted
Citation
 Fischer, C; Bogen, SL; Childers, ML; Fradera Llinas, FX; Kim, AJ; Lampe, JW; Machacek, MR; McMasters, DR; Parker, Jr., DL; Sciammetta, N; Shao, PP; Sloman, DL; Sun, W; Ujjainwalla, F; Huang, C Tricyclic compounds as inhibitors of mutant IDH enzymes US Patent  US10086000 Publication Date 10/2/2018 
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:
BDBM287867
Synonyms:
6-{[(1S,3aR,4R,6aR)-4- ethoxyoctahydropentalen- 1-yl]carbonyl}-8-[(1S,4S)- 2-oxa-5- azabicyclo[2.2.1]hept-5- yl]-6,11-dihydro-5H- pyrido[2,3-b] [1,5]benzodiazepine | US10086000, Example 84 | US10508108, Example 84
Type:
Small organic molecule
Emp. Form.:
C28H34N4O3
Mol. Mass.:
474.5946
SMILES:
CCO[C@@H]1CC[C@@H]2[C@H]1CC[C@@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r,THB:25:28:33.34:31|
Structure:
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