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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 = 'BDBM50302420'   
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))
BDBM50302420
PNG
(2-(6-chloro-9-((1-hydroxycyclopentyl)ethynyl)-1H-p...)
Show SMILES OC1(CCCC1)C#Cc1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C30H19ClN4O/c31-21-7-9-23-25(15-21)24-14-18(10-13-30(36)11-1-2-12-30)6-8-22(24)27-28(23)35-29(34-27)26-19(16-32)4-3-5-20(26)17-33/h3-9,14-15,36H,1-2,11-12H2,(H,34,35)
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PC cid
PC sid
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Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302420
PNG
(2-(6-chloro-9-((1-hydroxycyclopentyl)ethynyl)-1H-p...)
Show SMILES OC1(CCCC1)C#Cc1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C30H19ClN4O/c31-21-7-9-23-25(15-21)24-14-18(10-13-30(36)11-1-2-12-30)6-8-22(24)27-28(23)35-29(34-27)26-19(16-32)4-3-5-20(26)17-33/h3-9,14-15,36H,1-2,11-12H2,(H,34,35)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair