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PubMed code 22209272

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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))
BDBM50361331
PNG
(CHEMBL1933276)
Show SMILES CCCCCCCCCCCC(=O)c1c(C)n(C)c(CCC(O)=O)c1-c1ccccc1
Show InChI InChI=1S/C27H39NO3/c1-4-5-6-7-8-9-10-11-15-18-24(29)26-21(2)28(3)23(19-20-25(30)31)27(26)22-16-13-12-14-17-22/h12-14,16-17H,4-11,15,18-20H2,1-3H3,(H,30,31)
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Article
PubMed
n/an/a 140n/an/an/an/an/an/a



University of M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mPGES-1 in assessed as conversion of PGH2 into PGE2 at 20 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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50361332
PNG
(CHEMBL1933420)
Show SMILES CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)NS(C)(=O)=O)n(C)c1C
Show InChI InChI=1S/C23H40N2O4S/c1-6-7-8-9-10-11-12-13-14-15-21(26)23-18(2)20(25(4)19(23)3)16-17-22(27)24-30(5,28)29/h6-17H2,1-5H3,(H,24,27)
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n/an/a 600n/an/an/an/an/an/a



University of M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mPGES-1 in assessed as conversion of PGH2 into PGE2 at 20 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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50273710
PNG
(2-(4-(Biphenyl-4-ylmethylamino)-6-chloropyrimidin-...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(NCc2ccc(cc2)-c2ccccc2)n1)C(O)=O
Show InChI InChI=1S/C25H28ClN3O2S/c1-2-3-4-8-11-21(24(30)31)32-25-28-22(26)16-23(29-25)27-17-18-12-14-20(15-13-18)19-9-6-5-7-10-19/h5-7,9-10,12-16,21H,2-4,8,11,17H2,1H3,(H,30,31)(H,27,28,29)
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PubMed
n/an/a 650n/an/an/an/an/an/a



University of M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mPGES-1 in assessed as conversion of PGH2 into PGE2 at 20 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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50060279
PNG
(3-(4-Dodecanoyl-1,3,5-trimethyl-1H-pyrrol-2-yl)-pr...)
Show SMILES CCCCCCCCCCCC(=O)c1c(C)c(CCC(O)=O)n(C)c1C
Show InChI InChI=1S/C22H37NO3/c1-5-6-7-8-9-10-11-12-13-14-20(24)22-17(2)19(15-16-21(25)26)23(4)18(22)3/h5-16H2,1-4H3,(H,25,26)
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n/an/a 670n/an/an/an/an/an/a



University of M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mPGES-1 in assessed as conversion of PGH2 into PGE2 at 20 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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50060279
PNG
(3-(4-Dodecanoyl-1,3,5-trimethyl-1H-pyrrol-2-yl)-pr...)
Show SMILES CCCCCCCCCCCC(=O)c1c(C)c(CCC(O)=O)n(C)c1C
Show InChI InChI=1S/C22H37NO3/c1-5-6-7-8-9-10-11-12-13-14-20(24)22-17(2)19(15-16-21(25)26)23(4)18(22)3/h5-16H2,1-4H3,(H,25,26)
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n/an/a 800n/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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50060279
PNG
(3-(4-Dodecanoyl-1,3,5-trimethyl-1H-pyrrol-2-yl)-pr...)
Show SMILES CCCCCCCCCCCC(=O)c1c(C)c(CCC(O)=O)n(C)c1C
Show InChI InChI=1S/C22H37NO3/c1-5-6-7-8-9-10-11-12-13-14-20(24)22-17(2)19(15-16-21(25)26)23(4)18(22)3/h5-16H2,1-4H3,(H,25,26)
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PubMed
n/an/a 800n/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))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



University of M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mPGES-1 in assessed as conversion of PGH2 into PGE2 at 20 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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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PubMed
n/an/a 1.60E+3n/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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PubMed
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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PubMed
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
* indicates data uncertainty>20%