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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 = 'BDBM50337655'   
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))
BDBM50337655
PNG
(1-((5-(cyclopropylethynyl)pyridin-3-yl)methyl)-3-i...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccccc1)Cc1cncc(c1)C#CC1CC1
Show InChI InChI=1S/C30H29N3O/c1-23(2)32-30(34)33(22-29-18-27(19-31-20-29)16-14-25-11-12-25)21-28-10-6-9-26(17-28)15-13-24-7-4-3-5-8-24/h3-10,17-20,23,25H,11-12,21-22H2,1-2H3,(H,32,34)
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PC sid
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Article
PubMed
n/an/a 18n/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))
BDBM50337655
PNG
(1-((5-(cyclopropylethynyl)pyridin-3-yl)methyl)-3-i...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccccc1)Cc1cncc(c1)C#CC1CC1
Show InChI InChI=1S/C30H29N3O/c1-23(2)32-30(34)33(22-29-18-27(19-31-20-29)16-14-25-11-12-25)21-28-10-6-9-26(17-28)15-13-24-7-4-3-5-8-24/h3-10,17-20,23,25H,11-12,21-22H2,1-2H3,(H,32,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 490n/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