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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 = 'BDBM50337668'   
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))
BDBM50337668
PNG
(CHEMBL1683226 | tert-butyl(benzyl(3-(phenylethynyl...)
Show SMILES CC(C)NC(=NC(=O)OC(C)(C)C)N(Cc1ccccc1)Cc1cccc(c1)C#Cc1ccccc1 |w:5.5|
Show InChI InChI=1S/C31H35N3O2/c1-24(2)32-29(33-30(35)36-31(3,4)5)34(22-27-15-10-7-11-16-27)23-28-18-12-17-26(21-28)20-19-25-13-8-6-9-14-25/h6-18,21,24H,22-23H2,1-5H3,(H,32,33,35)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 190n/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))
BDBM50337668
PNG
(CHEMBL1683226 | tert-butyl(benzyl(3-(phenylethynyl...)
Show SMILES CC(C)NC(=NC(=O)OC(C)(C)C)N(Cc1ccccc1)Cc1cccc(c1)C#Cc1ccccc1 |w:5.5|
Show InChI InChI=1S/C31H35N3O2/c1-24(2)32-29(33-30(35)36-31(3,4)5)34(22-27-15-10-7-11-16-27)23-28-18-12-17-26(21-28)20-19-25-13-8-6-9-14-25/h6-18,21,24H,22-23H2,1-5H3,(H,32,33,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.70E+4n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS


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