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Target
Prostaglandin E synthase
Ligand
BDBM50425319
Substrate
n/a
Meas. Tech.
ChEMBL_939016 (CHEMBL2328718)
IC50
>33000±n/a nM
Citation
 Walker, DP; Arhancet, GB; Lu, HF; Heasley, SE; Metz, S; Kablaoui, NM; Franco, FM; Hanau, CE; Scholten, JA; Springer, JR; Fobian, YM; Carter, JS; Xing, L; Yang, S; Shaffer, AF; Jerome, GM; Baratta, MT; Moore, WM; Vazquez, ML Synthesis and biological evaluation of substituted benzoxazoles as inhibitors of mPGES-1: use of a conformation-based hypothesis to facilitate compound design. Bioorg Med Chem Lett 23:1120-6 (2013) [PubMed]  Article 
Target
Name:
Prostaglandin E synthase
Synonyms:
Prostaglandin E2 synthase-1 ( mPGES-1) | Prostaglandin E synthase (PGES-1) | Prostaglandin E synthase 1 (mPGES-1) | Prostaglandin E synthase-1 (PGES-1) | PTGES_HUMAN | PTGES | MGST1L1 | MPGES1 | PGES | PIG12 | Prostaglandin E synthase/G/H synthase 2
Type:
Protein
Mol. Mass.:
17112.22
Organism:
Human
Description:
n/a
Residue:
152
Sequence:
MPAHSLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
  
Inhibitor
Name:
BDBM50425319
Synonyms:
CHEMBL2315860
Type:
Small organic molecule
Emp. Form.:
C20H26ClN3O3
Mol. Mass.:
391.89
SMILES:
OC[C@H]1CC[C@@H](CC1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)ccc2o1 |r,wU:5.8,wD:2.1,(41.91,-13.61,;41.14,-12.28,;39.6,-12.28,;38.83,-10.94,;37.29,-10.94,;36.53,-12.27,;37.29,-13.61,;38.83,-13.61,;34.99,-12.28,;34.22,-10.94,;34.99,-9.61,;32.68,-10.95,;31.91,-12.28,;30.38,-12.29,;29.61,-10.96,;30.36,-9.62,;31.91,-9.62,;28.07,-10.97,;27.17,-12.22,;25.7,-11.75,;24.36,-12.53,;23.02,-11.76,;21.69,-12.53,;23.03,-10.22,;24.35,-9.45,;25.69,-10.21,;27.15,-9.72,)|
Structure:
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