Reaction Details Report a problem with these data
Target
Prostaglandin E synthase
Ligand
BDBM50426962
Substrate
n/a
Meas. Tech.
ChEMBL_939014 (CHEMBL2328716)
IC50
7400±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:
BDBM50426962
Synonyms:
CHEMBL2325085
Type:
Small organic molecule
Emp. Form.:
C21H28ClN3O3
Mol. Mass.:
405.92
SMILES:
Cc1cc2oc(nc2cc1Cl)N1CCC(CC1)C(=O)N[C@H]1CC[C@](C)(O)CC1 |r,wU:23.26,20.22,wD:23.27,(27.31,-32.6,;28.65,-31.83,;29.98,-32.6,;31.32,-31.83,;32.79,-32.31,;33.7,-31.05,;32.79,-29.8,;31.31,-30.28,;29.98,-29.51,;28.65,-30.28,;27.32,-29.51,;35.24,-31.05,;36,-32.39,;37.53,-32.4,;38.31,-31.07,;37.54,-29.73,;36,-29.73,;39.85,-31.07,;40.62,-29.74,;40.61,-32.41,;42.15,-32.42,;42.92,-31.09,;44.47,-31.11,;45.23,-32.45,;46.56,-31.67,;46.57,-33.21,;44.45,-33.77,;42.91,-33.77,)|
Structure:
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