Reaction Details Report a problem with these data
Target
Prostaglandin E synthase
Ligand
BDBM50426961
Substrate
n/a
Meas. Tech.
ChEMBL_939016 (CHEMBL2328718)
IC50
130±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:
BDBM50426961
Synonyms:
CHEMBL2325351
Type:
Small organic molecule
Emp. Form.:
C21H25ClF3N3O3
Mol. Mass.:
459.89
SMILES:
Cc1cc2oc(nc2cc1Cl)N1CCC(CC1)C(=O)N[C@H]1CC[C@](O)(CC1)C(F)(F)F |r,wU:23.30,20.22,wD:23.26,(27.36,-38.84,;28.69,-38.07,;30.03,-38.84,;31.36,-38.07,;32.84,-38.55,;33.75,-37.3,;32.84,-36.04,;31.36,-36.52,;30.03,-35.76,;28.7,-36.53,;27.36,-35.76,;35.29,-37.3,;36.05,-38.64,;37.58,-38.64,;38.35,-37.31,;37.59,-35.98,;36.05,-35.97,;39.89,-37.32,;40.67,-35.99,;40.66,-38.66,;42.2,-38.66,;42.97,-37.34,;44.51,-37.35,;45.27,-38.69,;46.61,-39.46,;44.49,-40.02,;42.96,-40.01,;46.6,-37.91,;47.94,-38.68,;46.6,-36.37,;47.93,-37.14,)|
Structure:
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