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PubMed code 25868745

Compile data set for download or QSAR
Found 16 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 G/H synthase 1


(Ovis aries (Sheep))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 650n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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 2.20E+3n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50068356
PNG
(CHEMBL3402334)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/c3ccc(Br)s3)c(=O)n2n1
Show InChI InChI=1S/C22H16BrN3O2S2/c1-12(13-3-4-15-10-16(28-2)6-5-14(15)9-13)20-24-22-26(25-20)21(27)18(30-22)11-17-7-8-19(23)29-17/h3-12H,1-2H3/b18-11-
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n/an/a 1.73E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50068355
PNG
(CHEMBL3402332)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/c3ccc(C)s3)c(=O)n2n1
Show InChI InChI=1S/C23H19N3O2S2/c1-13-4-9-19(29-13)12-20-22(27)26-23(30-20)24-21(25-26)14(2)15-5-6-17-11-18(28-3)8-7-16(17)10-15/h4-12,14H,1-3H3/b20-12-
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n/an/a 2.05E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50068351
PNG
(CHEMBL3402317)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/C(/C)=C/c3ccccc3)c(=O)n2n1
Show InChI InChI=1S/C27H23N3O2S/c1-17(13-19-7-5-4-6-8-19)14-24-26(31)30-27(33-24)28-25(29-30)18(2)20-9-10-22-16-23(32-3)12-11-21(22)15-20/h4-16,18H,1-3H3/b17-13+,24-14-
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n/an/a 2.46E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 2.96E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50068356
PNG
(CHEMBL3402334)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/c3ccc(Br)s3)c(=O)n2n1
Show InChI InChI=1S/C22H16BrN3O2S2/c1-12(13-3-4-15-10-16(28-2)6-5-14(15)9-13)20-24-22-26(25-20)21(27)18(30-22)11-17-7-8-19(23)29-17/h3-12H,1-2H3/b18-11-
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n/an/a 3.98E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50068351
PNG
(CHEMBL3402317)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/C(/C)=C/c3ccccc3)c(=O)n2n1
Show InChI InChI=1S/C27H23N3O2S/c1-17(13-19-7-5-4-6-8-19)14-24-26(31)30-27(33-24)28-25(29-30)18(2)20-9-10-22-16-23(32-3)12-11-21(22)15-20/h4-16,18H,1-3H3/b17-13+,24-14-
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n/an/a 6.47E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50068354
PNG
(CHEMBL3402326)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/c3cccc4ccccc34)c(=O)n2n1
Show InChI InChI=1S/C28H21N3O2S/c1-17(19-10-11-21-15-23(33-2)13-12-20(21)14-19)26-29-28-31(30-26)27(32)25(34-28)16-22-8-5-7-18-6-3-4-9-24(18)22/h3-17H,1-2H3/b25-16-
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n/an/a 6.82E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50068352
PNG
(CHEMBL3402318)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/c3ccc(cc3)C(C)C)c(=O)n2n1
Show InChI InChI=1S/C27H25N3O2S/c1-16(2)19-7-5-18(6-8-19)13-24-26(31)30-27(33-24)28-25(29-30)17(3)20-9-10-22-15-23(32-4)12-11-21(22)14-20/h5-17H,1-4H3/b24-13-
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n/an/a 7.96E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50068354
PNG
(CHEMBL3402326)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/c3cccc4ccccc34)c(=O)n2n1
Show InChI InChI=1S/C28H21N3O2S/c1-17(19-10-11-21-15-23(33-2)13-12-20(21)14-19)26-29-28-31(30-26)27(32)25(34-28)16-22-8-5-7-18-6-3-4-9-24(18)22/h3-17H,1-2H3/b25-16-
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n/an/a 8.56E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50068353
PNG
(CHEMBL3402325)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/c3ccc(cc3)-c3ccccc3)c(=O)n2n1
Show InChI InChI=1S/C30H23N3O2S/c1-19(23-12-13-25-18-26(35-2)15-14-24(25)17-23)28-31-30-33(32-28)29(34)27(36-30)16-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-19H,1-2H3/b27-16-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50068353
PNG
(CHEMBL3402325)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/c3ccc(cc3)-c3ccccc3)c(=O)n2n1
Show InChI InChI=1S/C30H23N3O2S/c1-19(23-12-13-25-18-26(35-2)15-14-24(25)17-23)28-31-30-33(32-28)29(34)27(36-30)16-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-19H,1-2H3/b27-16-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50068352
PNG
(CHEMBL3402318)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/c3ccc(cc3)C(C)C)c(=O)n2n1
Show InChI InChI=1S/C27H25N3O2S/c1-16(2)19-7-5-18(6-8-19)13-24-26(31)30-27(33-24)28-25(29-30)17(3)20-9-10-22-15-23(32-4)12-11-21(22)14-20/h5-17H,1-4H3/b24-13-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50068355
PNG
(CHEMBL3402332)
Show SMILES COc1ccc2cc(ccc2c1)C(C)c1nc2s\c(=C/c3ccc(C)s3)c(=O)n2n1
Show InChI InChI=1S/C23H19N3O2S2/c1-13-4-9-19(29-13)12-20-22(27)26-23(30-20)24-21(25-26)14(2)15-5-6-17-11-18(28-3)8-7-16(17)10-15/h4-12,14H,1-3H3/b20-12-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
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 2.13E+5n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA


Bioorg Med Chem 23: 2518-28 (2015)


Article DOI: 10.1016/j.bmc.2015.03.049
BindingDB Entry DOI: 10.7270/Q2862J5S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%