Reaction Details Report a problem with these data
Target
Prostaglandin E synthase
Ligand
BDBM50062726
Substrate
n/a
Meas. Tech.
ChEMBL_1462977 (CHEMBL3398721)
IC50
2500±n/a nM
Citation
 Flesch, D; Ness, J; Lamers, C; Dehm, F; Popella, S; Steri, R; Ogorek, I; Hieke, M; Dannhardt, G; Werz, O; Weggen, S; Schubert-Zsilavecz, M SAR-studies of¿-secretase modulators with PPAR¿-agonistic and 5-lipoxygenase-inhibitory activity for Alzheimer's disease. Bioorg Med Chem Lett 25:841-6 (2015) [PubMed]  Article 
Target
Name:
Prostaglandin E synthase
Synonyms:
MGST1L1 | MPGES1 | PGES | PIG12 | PTGES | PTGES_HUMAN | Prostaglandin E synthase (PGES-1) | Prostaglandin E synthase 1 (mPGES-1) | Prostaglandin E synthase-1 (PGES-1) | Prostaglandin E synthase/G/H synthase 2 | Prostaglandin E2 synthase-1 ( mPGES-1)
Type:
Protein
Mol. Mass.:
17112.22
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
152
Sequence:
MPAHSLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
  
Inhibitor
Name:
BDBM50062726
Synonyms:
CHEMBL3397727
Type:
Small organic molecule
Emp. Form.:
C29H32F6O4
Mol. Mass.:
558.5524
SMILES:
CCCC\C(=C/c1cc(OCC2CCC(CC2)C(F)(F)F)ccc1OCc1ccc(cc1)C(F)(F)F)C(O)=O |(5.33,-7.4,;5.33,-6.17,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;4,-.77,;5.33,-1.55,;6.67,-.78,;8,-1.56,;7.99,-3.1,;9.32,-3.88,;9.32,-5.42,;10.65,-6.19,;11.99,-5.42,;11.99,-3.88,;10.66,-3.11,;13.32,-6.2,;13.32,-7.43,;14.39,-5.58,;14.38,-6.82,;6.67,.76,;5.34,1.53,;4.01,.77,;2.68,1.54,;2.68,3.08,;1.35,3.86,;1.36,5.4,;.02,6.17,;-1.31,5.41,;-1.32,3.87,;.02,3.09,;-2.64,6.18,;-2.64,7.41,;-3.71,5.57,;-3.71,6.8,;1.33,-3.85,;1.32,-5.08,;.26,-3.23,)|
Structure:
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