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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin E synthase' and Ligand = 'BDBM50337672'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337672
PNG
(1-benzyl-3-phenyl-1-(3-(phenylethynyl)benzyl)urea ...)
Show SMILES O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1cccc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C29H24N2O/c32-29(30-28-17-8-3-9-18-28)31(22-26-13-6-2-7-14-26)23-27-16-10-15-25(21-27)20-19-24-11-4-1-5-12-24/h1-18,21H,22-23H2,(H,30,32)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Bioorg Med Chem Lett 21: 1488-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.006
BindingDB Entry DOI: 10.7270/Q2XS5VNP
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337672
PNG
(1-benzyl-3-phenyl-1-(3-(phenylethynyl)benzyl)urea ...)
Show SMILES O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1cccc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C29H24N2O/c32-29(30-28-17-8-3-9-18-28)31(22-26-13-6-2-7-14-26)23-27-16-10-15-25(21-27)20-19-24-11-4-1-5-12-24/h1-18,21H,22-23H2,(H,30,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


Article DOI: 10.1016/j.bmc.2015.05.045
BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair