Reaction Details Report a problem with these data
Target
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
Ligand
BDBM412526
Substrate
n/a
Meas. Tech.
R132H IDH1 Enzymatic Assay
IC50
28.4±n/a nM
Citation
 Witter, DJ; Biftu, T; Biju, P; Bogen, SL; Hong, Q; Huang, C; Huang, X; Li, B; Park, MK; Sloman, DL Tricyclic compounds as inhibitors of mutant IDH enzymes US Patent  US10399972 Publication Date 9/3/2019 
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:
BDBM412526
Synonyms:
(3-fluoro-8-((3R,3aR,6R,6aR)- hexahydro-3,6-epiminofuro[3,2- b]furan-7-yl)-5,11-dihydro-6H- benzo[b]pyrido[2,3- e][1,4]diazepin-6-yl)(trans-4- isopropoxycyclohexyl)methanone | US10399972, Example 17
Type:
Small organic molecule
Emp. Form.:
C28H33FN4O4
Mol. Mass.:
508.5844
SMILES:
CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1[C@@H]2CO[C@@H]3[C@H]1CO[C@H]23 |r,wU:33.37,7.10,wD:29.32,32.35,36.40,4.3,THB:35:36:28.33:31.30,(6.9,2.79,;6.56,4.29,;7.69,5.34,;5.09,4.74,;3.96,3.7,;2.49,4.15,;1.36,3.1,;1.7,1.6,;3.17,1.15,;4.3,2.2,;.57,.55,;-.9,1.01,;.92,-.95,;2.42,-1.29,;3.08,-2.68,;4.62,-2.56,;5.49,-3.83,;7.02,-3.72,;4.82,-5.22,;3.28,-5.34,;2.42,-4.07,;.92,-4.41,;-.29,-3.45,;-1.62,-4.22,;-2.96,-3.45,;-2.96,-1.91,;-1.62,-1.14,;-.29,-1.91,;-4.29,-1.14,;-5.06,-2.47,;-6.36,-3.69,;-7.69,-2.92,;-7.69,-1.38,;-5.38,-.05,;-5.78,1.44,;-7.11,.67,;-6.15,-1.38,)|
Structure:
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