Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM303117
Substrate
n/a
Meas. Tech.
Mutant IDH1 Cellular Assay
IC50
10000±n/a nM
Citation
 Rehwinkel, H; Anlauf, S; Nguyen, D; Panknin, O; Bauser, M; Zimmermann, K; Kaulfuss, S; Neuhaus, R; Blaney, PM; Toschi, G 1-cyclohexyl-2-phenylaminobenzimidazoles as mIDH1 inhibitors for the treatment of tumors US Patent  US10137110 Publication Date 11/27/2018 
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:
BDBM303117
Synonyms:
5-(5-Methyl-1,2,4-oxadiazol-3-yl)-1-(3,3,5,5-tetramethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine | US10137110, Example 2-26
Type:
Small organic molecule
Emp. Form.:
C27H30F3N5O2
Mol. Mass.:
513.5546
SMILES:
Cc1nc(no1)-c1ccc2n(C3CC(C)(C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2c1
Structure:
Search PDB for entries with ligand similarity: