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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 = 'BDBM50313218'   
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))
BDBM50313218
PNG
(4-Hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda*6...)
Show SMILES CN1C(C(=O)Nc2ccc(cc2)-c2ccc(Cl)c(Cl)c2)=C(O)c2ccccc2S1(=O)=O |t:21|
Show InChI InChI=1S/C22H16Cl2N2O4S/c1-26-20(21(27)16-4-2-3-5-19(16)31(26,29)30)22(28)25-15-9-6-13(7-10-15)14-8-11-17(23)18(24)12-14/h2-12,27H,1H3,(H,25,28)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Pfizer Inc. St. Louis Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA


Bioorg Med Chem Lett 20: 1604-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.060
BindingDB Entry DOI: 10.7270/Q25X292V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50313218
PNG
(4-Hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda*6...)
Show SMILES CN1C(C(=O)Nc2ccc(cc2)-c2ccc(Cl)c(Cl)c2)=C(O)c2ccccc2S1(=O)=O |t:21|
Show InChI InChI=1S/C22H16Cl2N2O4S/c1-26-20(21(27)16-4-2-3-5-19(16)31(26,29)30)22(28)25-15-9-6-13(7-10-15)14-8-11-17(23)18(24)12-14/h2-12,27H,1H3,(H,25,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 2.04E+3n/an/an/an/an/an/a



Pfizer Inc. St. Louis Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human mPGES1 in IL-1beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA


Bioorg Med Chem Lett 20: 1604-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.060
BindingDB Entry DOI: 10.7270/Q25X292V
More data for this
Ligand-Target Pair