Reaction Details Report a problem with these data
Target
Prostaglandin E synthase
Ligand
BDBM50430906
Substrate
n/a
Meas. Tech.
ChEMBL_945919 (CHEMBL2340533)
IC50
5400±n/a nM
Citation
 He, S; Li, C; Liu, Y; Lai, L Discovery of highly potent microsomal prostaglandin e2 synthase 1 inhibitors using the active conformation structural model and virtual screen. J Med Chem 56:3296-309 (2013) [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:
BDBM50430906
Synonyms:
CHEMBL2336498
Type:
Small organic molecule
Emp. Form.:
C23H27N5O3S
Mol. Mass.:
453.557
SMILES:
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)cc1
Structure:
Search PDB for entries with ligand similarity: