Reaction Details Report a problem with these data
Target
Prostaglandin E synthase
Ligand
BDBM118870
Substrate
n/a
Meas. Tech.
Enzyme Assay
pH
7.4±n/a
Temperature
298.15±n/a K
IC50
2±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:
BDBM118870
Synonyms:
US8674113, 127
Type:
Small organic molecule
Emp. Form.:
C34H41Cl2F3N6O2
Mol. Mass.:
693.63
SMILES:
Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N[C@H]3CC[C@@H](CC3)C(F)(F)F)c(cc12)N1CC2CCC1C2 |r,wU:27.27,wD:30.34,(.84,-1.25,;.84,.29,;1.75,1.54,;3.29,1.54,;4.62,.77,;5.96,1.54,;5.96,3.08,;7.29,.77,;7.29,-.77,;5.96,-1.54,;5.96,-3.08,;7.29,-3.85,;8.62,-3.08,;8.62,-1.54,;9.96,-3.85,;11.29,-3.08,;9.96,-5.39,;11.29,-4.62,;4.62,-.77,;3.29,-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,;-11.29,6.93,;-12.78,4.99,;-3.29,.77,;-1.95,,;-.62,.77,;-4.62,,;-4.62,-1.54,;-5.96,-2.31,;-7.29,-1.54,;-7.29,,;-5.96,.77,;-6.35,-.72,)|
Structure:
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