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Target
Prostaglandin E synthase
Ligand
BDBM50513
Substrate
n/a
Meas. Tech.
ChEMBL_746975 (CHEMBL1777341)
IC50
7900±n/a nM
Citation
 Waltenberger, B; Wiechmann, K; Bauer, J; Markt, P; Noha, SM; Wolber, G; Rollinger, JM; Werz, O; Schuster, D; Stuppner, H Pharmacophore modeling and virtual screening for novel acidic inhibitors of microsomal prostaglandin E2 synthase-1 (mPGES-1). J Med Chem 54:3163-74 (2011) [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:
BDBM50513
Synonyms:
4-(2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-4-carbonyl)benzoic acid | 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraketo-pyrrol[3,4-f]isoindole-8-carbonyl]benzoic acid | 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetrakis(oxidanylidene)pyrrolo[3,4-f]isoindol-8-yl]carbonylbenzoic acid | 4-[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindole-8-carbonyl]benzoic acid | 4-[[2,6-bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxo-8-pyrrolo[3,4-f]isoindolyl]-oxomethyl]benzoic acid | CHEMBL1324382 | MLS000714384 | SMR000274364 | cid_3108985
Type:
Small organic molecule
Emp. Form.:
C34H24N2O7
Mol. Mass.:
572.5636
SMILES:
Cc1ccc(cc1C)-n1c(=O)c2cc3c(c(C(=O)c4ccc(cc4)C(O)=O)c2c1=O)c(=O)n(-c1ccc(C)c(C)c1)c3=O
Structure:
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