Reaction Details Report a problem with these data
Target
Prostaglandin E synthase
Ligand
BDBM118993
Substrate
n/a
Meas. Tech.
Enzyme Assay
pH
7.4±n/a
Temperature
298.15±n/a K
IC50
1.7±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:
BDBM118993
Synonyms:
US8674113, 250
Type:
Small organic molecule
Emp. Form.:
C34H37Cl2F9N6O2
Mol. Mass.:
803.588
SMILES:
Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C(F)(F)F)c2Cl)nc2cc(C(=O)N[C@H]3CC[C@@H](CC3)C(F)(F)F)c(cc12)N1CCC(CC1)C(F)(F)F |r,wU:30.30,wD:33.37,(.84,-2.02,;.84,-.48,;1.75,.77,;3.29,.77,;4.62,,;5.96,.77,;5.96,2.31,;7.29,,;7.29,-1.54,;5.96,-2.31,;5.96,-3.85,;7.29,-4.62,;8.62,-3.85,;8.62,-2.31,;9.96,-4.62,;9.19,-5.95,;10.73,-5.95,;8.47,-5.02,;6.98,-5.42,;7.5,-6.22,;8.87,-6.51,;4.62,-1.54,;3.29,-2.31,;.84,2.02,;-.62,1.54,;-1.95,2.31,;-3.29,1.54,;-4.62,2.31,;-4.62,3.85,;-5.96,1.54,;-7.29,2.31,;-8.62,1.54,;-9.96,2.31,;-9.96,3.85,;-8.62,4.62,;-7.29,3.85,;-11.29,4.62,;-12.62,5.39,;-12.06,3.29,;-10.52,5.95,;-3.29,,;-1.95,-.77,;-.62,,;-4.62,-.77,;-5.96,,;-7.29,-.77,;-7.29,-2.31,;-5.96,-3.08,;-4.62,-2.31,;-8.62,-3.08,;-9.96,-3.85,;-7.85,-4.41,;-9.39,-1.75,)|
Structure:
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