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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin E synthase' and Ligand = 'BDBM50029593'   
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


(Mus musculus)
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-induced PGE2 production after 24 hrs


Bioorg Med Chem Lett 26: 5193-5197 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.070
BindingDB Entry DOI: 10.7270/Q2W097WN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of M£nster

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1


Eur J Med Chem 48: 153-63 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.009
BindingDB Entry DOI: 10.7270/Q2Z3203F
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Kookmin University

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 using PGH2 as substrate by RP-HPLC method


Bioorg Med Chem Lett 22: 7335-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.085
BindingDB Entry DOI: 10.7270/Q2VH5Q04
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES


Bioorg Med Chem 19: 6077-86 (2011)


Article DOI: 10.1016/j.bmc.2011.08.040
BindingDB Entry DOI: 10.7270/Q2NV9JM7
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of M£nster

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human A549 cell microsomes assessed as conversion of PGH2 into PGE2 at 0 degC after 5 mins by HPLC-UV analysis


Eur J Med Chem 48: 153-63 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.009
BindingDB Entry DOI: 10.7270/Q2Z3203F
More data for this
Ligand-Target Pair