Reaction Details Report a problem with these data
Target
Prostaglandin E synthase
Ligand
BDBM118818
Substrate
n/a
Meas. Tech.
Enzyme Assay
pH
7.4±n/a
Temperature
298.15±n/a K
IC50
1±n/a nM
Comments
extracted
Citation
 Priepke, H; Doods, H; Heim-Riether, A; Kuelzer, R; Pfau, R; Rudolf, K; Stenkamp, D Compounds US Patent  US8674113 Publication Date 3/18/2014 
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:
BDBM118818
Synonyms:
US8674113, 75
Type:
Small organic molecule
Emp. Form.:
C35H40Cl2F8N6O2
Mol. Mass.:
799.624
SMILES:
CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)N[C@H]4CC[C@@H](CC4)C(F)(F)F)c(cc3n2CC(F)F)N2CCC(CC2)C(F)(F)F)c1Cl |r,wU:23.22,wD:26.29,(11.29,-3.08,;9.96,-3.85,;9.96,-5.39,;11.29,-4.62,;8.62,-3.08,;8.62,-1.54,;7.29,-3.85,;5.96,-3.08,;5.96,-1.54,;7.29,-.77,;7.29,.77,;5.96,1.54,;5.96,3.08,;4.62,.77,;3.29,1.54,;1.75,1.54,;.84,2.79,;-.62,2.31,;-1.95,3.08,;-3.29,2.31,;-4.62,3.08,;-4.62,4.62,;-5.96,2.31,;-7.29,3.08,;-8.62,2.31,;-9.96,3.08,;-9.96,4.62,;-8.62,5.39,;-7.29,4.62,;-11.29,5.39,;-12.62,6.16,;-10.89,6.88,;-12.78,4.99,;-3.29,.77,;-1.95,,;-.62,.77,;.84,.29,;.84,-1.25,;-.49,-2.02,;-2.03,-2.02,;-.89,-3.5,;-4.62,,;-5.96,.77,;-7.29,,;-7.29,-1.54,;-5.96,-2.31,;-4.62,-1.54,;-8.62,-2.31,;-10.11,-2.71,;-9.71,-3.4,;-9.71,-1.22,;4.62,-.77,;3.29,-1.54,)|
Structure:
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