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PubMed code 19719242

Compile data set for download or QSAR
Found 13 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))
BDBM50168761
PNG
(3-(1-(4-chlorobenzyl)-5-(2-fluorobiphenyl-4-yl)-3-...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C33H29ClFNO2/c1-21-28-17-24(25-11-15-27(29(35)18-25)23-7-5-4-6-8-23)12-16-30(28)36(20-22-9-13-26(34)14-10-22)31(21)19-33(2,3)32(37)38/h4-18H,19-20H2,1-3H3,(H,37,38)
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PubMed
n/an/a 12n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(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 26n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Binding affinity to FLAP


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50294201
PNG
(3-(6-(4-chlorophenyl)-7-phenyl-2,3-dihydro-1H-pyrr...)
Show SMILES OC(=O)CCc1c(c(c2CCCn12)-c1ccccc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H20ClNO2/c23-17-10-8-16(9-11-17)22-19(12-13-20(25)26)24-14-4-7-18(24)21(22)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2,(H,25,26)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50294202
PNG
(2-(6-(4-Chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)CCc1c(c(c2CC(C)(C)Cn12)-c1ccccc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C31H31ClN2O3S/c1-21-9-15-25(16-10-21)38(36,37)33-28(35)18-17-26-29(23-11-13-24(32)14-12-23)30(22-7-5-4-6-8-22)27-19-31(2,3)20-34(26)27/h4-16H,17-20H2,1-3H3,(H,33,35)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
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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n/an/a 2.11E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50294195
PNG
(5-((1H-tetrazol-5-yl)methyl)-6-(4-chlorophenyl)-2,...)
Show SMILES CC1(C)Cc2c(c(c(Cc3nnn[nH]3)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClN5/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(29(19)14-23)12-20-25-27-28-26-20/h3-11H,12-14H2,1-2H3,(H,25,26,27,28)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50294196
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(=O)NS(=O)(=O)c3ccccc3)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C29H27ClN2O3S/c1-29(2)18-25-28(20-9-5-3-6-10-20)27(21-13-15-22(30)16-14-21)24(32(25)19-29)17-26(33)31-36(34,35)23-11-7-4-8-12-23/h3-16H,17-19H2,1-2H3,(H,31,33)
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n/an/a 4.50E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50294197
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)Cc1c(c(c2CC(C)(C)Cn12)-c1ccccc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H29ClN2O3S/c1-20-9-15-24(16-10-20)37(35,36)32-27(34)17-25-28(22-11-13-23(31)14-12-22)29(21-7-5-4-6-8-21)26-18-30(2,3)19-33(25)26/h4-16H,17-19H2,1-3H3,(H,32,34)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50294198
PNG
(2-(6-(4-chlorophenyl)-2,2-diethyl-7-phenyl-2,3-dih...)
Show SMILES CCC1(CC)Cc2c(c(c(CC(=O)NS(C)(=O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C26H29ClN2O3S/c1-4-26(5-2)16-22-25(18-9-7-6-8-10-18)24(19-11-13-20(27)14-12-19)21(29(22)17-26)15-23(30)28-33(3,31)32/h6-14H,4-5,15-17H2,1-3H3,(H,28,30)
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n/an/a 5.90E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as blockade of PGH2 to PGE2 conversion after 1 min


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50294199
PNG
(2-(6-(benzofuran-6-yl)-2,2-dimethyl-7-phenyl-2,3-d...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc2ccoc2c1)-c1ccccc1
Show InChI InChI=1S/C25H23NO3/c1-25(2)14-20-23(17-6-4-3-5-7-17)24(19(13-22(27)28)26(20)15-25)18-9-8-16-10-11-29-21(16)12-18/h3-12H,13-15H2,1-2H3,(H,27,28)
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n/an/a 6.20E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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n/an/a 6.70E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50294200
PNG
(3-(6-(4-Chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CCC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C24H24ClNO2/c1-24(2)14-20-23(16-6-4-3-5-7-16)22(17-8-10-18(25)11-9-17)19(26(20)15-24)12-13-21(27)28/h3-11H,12-15H2,1-2H3,(H,27,28)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%