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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 = 'BDBM50302414'   
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))
BDBM50302414
PNG
(2-(6-chloro-9-(3-cyanopropoxy)-1H-phenanthro[9,10-...)
Show SMILES Clc1ccc2c3nc([nH]c3c3ccc(OCCCC#N)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C27H16ClN5O/c28-18-6-8-20-22(12-18)23-13-19(34-11-2-1-10-29)7-9-21(23)26-25(20)32-27(33-26)24-16(14-30)4-3-5-17(24)15-31/h3-9,12-13H,1-2,11H2,(H,32,33)
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PC cid
PC sid
UniChem
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))
BDBM50302414
PNG
(2-(6-chloro-9-(3-cyanopropoxy)-1H-phenanthro[9,10-...)
Show SMILES Clc1ccc2c3nc([nH]c3c3ccc(OCCCC#N)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C27H16ClN5O/c28-18-6-8-20-22(12-18)23-13-19(34-11-2-1-10-29)7-9-21(23)26-25(20)32-27(33-26)24-16(14-30)4-3-5-17(24)15-31/h3-9,12-13H,1-2,11H2,(H,32,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 38n/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