Reaction Details Report a problem with these data
Target
Prostaglandin E synthase
Ligand
BDBM50426964
Substrate
n/a
Meas. Tech.
ChEMBL_939016 (CHEMBL2328718)
IC50
39±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:
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:
BDBM50426964
Synonyms:
CHEMBL2325083
Type:
Small organic molecule
Emp. Form.:
C21H28ClN3O3
Mol. Mass.:
405.918
SMILES:
Cc1cc2oc(nc2cc1Cl)N1CCC(CC1)C(=O)N[C@@H]1CC[C@H](CO)CC1 |r,wU:20.22,23.26,(25.8,-26.07,;27.13,-25.3,;28.47,-26.07,;29.8,-25.3,;31.27,-25.78,;32.19,-24.53,;31.27,-23.27,;29.8,-23.75,;28.46,-22.99,;27.13,-23.76,;25.8,-22.99,;33.72,-24.53,;34.48,-25.87,;36.01,-25.87,;36.79,-24.54,;36.02,-23.21,;34.48,-23.2,;38.33,-24.55,;39.1,-23.22,;39.09,-25.88,;40.63,-25.89,;41.4,-27.24,;42.93,-27.25,;43.71,-25.92,;45.25,-25.93,;46.01,-27.27,;42.95,-24.58,;41.41,-24.57,)|
Structure:
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