Reaction Details Report a problem with these data
Target
Prostaglandin E synthase
Ligand
BDBM50426968
Substrate
n/a
Meas. Tech.
ChEMBL_939016 (CHEMBL2328718)
IC50
4200±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:
BDBM50426968
Synonyms:
CHEMBL2325086
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:23.27,20.22,wD:23.26,(1.18,-38.87,;2.53,-38.1,;3.86,-38.87,;5.2,-38.1,;6.67,-38.58,;7.58,-37.32,;6.67,-36.07,;5.2,-36.55,;3.86,-35.78,;2.53,-36.55,;1.2,-35.78,;9.12,-37.32,;9.88,-38.66,;11.41,-38.66,;12.19,-37.34,;11.42,-36,;9.88,-36,;13.73,-37.34,;14.5,-36.01,;14.49,-38.68,;16.03,-38.68,;16.8,-37.36,;18.35,-37.38,;19.11,-38.72,;20.44,-37.94,;20.45,-39.48,;18.33,-40.04,;16.8,-40.03,)|
Structure:
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