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Articleid 50029677

Compile data set for download or QSAR
Found 20 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 2


(Homo sapiens (Human))
BDBM50286742
PNG
(4-[7-(4-Fluoro-phenyl)-spiro[3.4]oct-6-en-6-yl]-be...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CCC2)C1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C20H20FNO2S/c21-16-6-2-14(3-7-16)18-12-20(10-1-11-20)13-19(18)15-4-8-17(9-5-15)25(22,23)24/h2-9H,1,10-13H2,(H2,22,23,24)
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Article
n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049024
PNG
(4-[6-(4-Fluoro-phenyl)-spiro[2.4]hept-5-en-5-yl]-b...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C19H18FNO2S/c20-15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)24(21,22)23/h1-8H,9-12H2,(H2,21,22,23)
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049022
PNG
(6-(4-Fluoro-phenyl)-7-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CCC2)C1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C21H21FO2S/c1-25(23,24)18-9-5-16(6-10-18)20-14-21(11-2-12-21)13-19(20)15-3-7-17(22)8-4-15/h3-10H,2,11-14H2,1H3
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049041
PNG
(5-(4-Fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C20H19FO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50037945
PNG
(1-[2-(4-fluorophenyl)-4,4-dimethyl-1-cyclopentenyl...)
Show SMILES CC1(C)CC(=C(C1)c1ccc(cc1)S(C)(=O)=O)c1ccc(F)cc1 |c:4|
Show InChI InChI=1S/C20H21FO2S/c1-20(2)12-18(14-4-8-16(21)9-5-14)19(13-20)15-6-10-17(11-7-15)24(3,22)23/h4-11H,12-13H2,1-3H3
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50029614
PNG
((SC-57666)1-[2-(4-fluorophenyl)-1-cyclopentenyl]-4...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CCC1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3
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n/an/a 26n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049039
PNG
(2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CCCC2)C1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C22H23FO2S/c1-26(24,25)19-10-6-17(7-11-19)21-15-22(12-2-3-13-22)14-20(21)16-4-8-18(23)9-5-16/h4-11H,2-3,12-15H2,1H3
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n/an/a 62n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
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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Article
n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against inducible form of human recombinant cyclooxygenase (COX-2)


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50049024
PNG
(4-[6-(4-Fluoro-phenyl)-spiro[2.4]hept-5-en-5-yl]-b...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C19H18FNO2S/c20-15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)24(21,22)23/h1-8H,9-12H2,(H2,21,22,23)
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n/an/a 330n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50286742
PNG
(4-[7-(4-Fluoro-phenyl)-spiro[3.4]oct-6-en-6-yl]-be...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CCC2)C1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C20H20FNO2S/c21-16-6-2-14(3-7-16)18-12-20(10-1-11-20)13-19(18)15-4-8-17(9-5-15)25(22,23)24/h2-9H,1,10-13H2,(H2,22,23,24)
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n/an/a 830n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
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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Article
n/an/a 900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50049041
PNG
(5-(4-Fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C20H19FO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3
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n/an/a 5.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50037945
PNG
(1-[2-(4-fluorophenyl)-4,4-dimethyl-1-cyclopentenyl...)
Show SMILES CC1(C)CC(=C(C1)c1ccc(cc1)S(C)(=O)=O)c1ccc(F)cc1 |c:4|
Show InChI InChI=1S/C20H21FO2S/c1-20(2)12-18(14-4-8-16(21)9-5-14)19(13-20)15-6-10-17(11-7-15)24(3,22)23/h4-11H,12-13H2,1-3H3
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n/an/a 1.83E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50049039
PNG
(2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CCCC2)C1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C22H23FO2S/c1-26(24,25)19-10-6-17(7-11-19)21-15-22(12-2-3-13-22)14-20(21)16-4-8-18(23)9-5-16/h4-11H,2-3,12-15H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against constitutive form of human recombinant cyclooxygenase (COX-1)


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50049012
PNG
(2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(C1)CCCCC2)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C23H25FO2S/c1-27(25,26)20-11-7-18(8-12-20)22-16-23(13-3-2-4-14-23)15-21(22)17-5-9-19(24)10-6-17/h5-12H,2-4,13-16H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50049022
PNG
(6-(4-Fluoro-phenyl)-7-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CCC2)C1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C21H21FO2S/c1-25(23,24)18-9-5-16(6-10-18)20-14-21(11-2-12-21)13-19(20)15-3-7-17(22)8-4-15/h3-10H,2,11-14H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049012
PNG
(2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(C1)CCCCC2)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C23H25FO2S/c1-27(25,26)20-11-7-18(8-12-20)22-16-23(13-3-2-4-14-23)15-21(22)17-5-9-19(24)10-6-17/h5-12H,2-4,13-16H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50029614
PNG
((SC-57666)1-[2-(4-fluorophenyl)-1-cyclopentenyl]-4...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CCC1)c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3
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Article
n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 5: 867-872 (1995)


Article DOI: 10.1016/0960-894X(95)00131-C
BindingDB Entry DOI: 10.7270/Q2P26Z3Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%