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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50015461   
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


(Ovis aries (Sheep))
BDBM50156244
PNG
(Acetic acid 4-{1-[1-(4-methanesulfonyl-phenyl)-1-p...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccc(OC(C)=O)cc1
Show InChI InChI=1S/C25H24O4S/c1-4-24(19-10-14-22(15-11-19)29-18(2)26)25(20-8-6-5-7-9-20)21-12-16-23(17-13-21)30(3,27)28/h5-17H,4H2,1-3H3/b25-24-
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n/an/a 50n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 2


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 70n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 2


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50156244
PNG
(Acetic acid 4-{1-[1-(4-methanesulfonyl-phenyl)-1-p...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccc(OC(C)=O)cc1
Show InChI InChI=1S/C25H24O4S/c1-4-24(19-10-14-22(15-11-19)29-18(2)26)25(20-8-6-5-7-9-20)21-12-16-23(17-13-21)30(3,27)28/h5-17H,4H2,1-3H3/b25-24-
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n/an/a 250n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 1


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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n/an/a 350n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 1


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50156242
PNG
(1-((Z)-1,2-Diphenyl-oct-1-enyl)-4-methanesulfonyl-...)
Show SMILES CCCCCC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C27H30O2S/c1-3-4-5-12-17-26(22-13-8-6-9-14-22)27(23-15-10-7-11-16-23)24-18-20-25(21-19-24)30(2,28)29/h6-11,13-16,18-21H,3-5,12,17H2,1-2H3/b27-26-
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n/an/a 420n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 2


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 500n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 2


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50156239
PNG
(Acetic acid 4-{1-[1-(4-methanesulfonyl-phenyl)-1-p...)
Show SMILES CCCC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccc(OC(C)=O)cc1
Show InChI InChI=1S/C27H28O4S/c1-4-5-11-26(21-12-16-24(17-13-21)31-20(2)28)27(22-9-7-6-8-10-22)23-14-18-25(19-15-23)32(3,29)30/h6-10,12-19H,4-5,11H2,1-3H3/b27-26-
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 2


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 2


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50156241
PNG
(1-((Z)-1,2-Diphenyl-pent-1-enyl)-4-methanesulfonyl...)
Show SMILES CCC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C24H24O2S/c1-3-10-23(19-11-6-4-7-12-19)24(20-13-8-5-9-14-20)21-15-17-22(18-16-21)27(2,25)26/h4-9,11-18H,3,10H2,1-2H3/b24-23-
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 2


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50156243
PNG
(1-((Z)-1,2-Diphenyl-dec-1-enyl)-4-methanesulfonyl-...)
Show SMILES CCCCCCCC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C29H34O2S/c1-3-4-5-6-7-14-19-28(24-15-10-8-11-16-24)29(25-17-12-9-13-18-25)26-20-22-27(23-21-26)32(2,30)31/h8-13,15-18,20-23H,3-7,14,19H2,1-2H3/b29-28-
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n/an/a 3.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 2


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50156240
PNG
(1-((Z)-1,2-Diphenyl-but-1-enyl)-4-methanesulfonyl-...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C23H22O2S/c1-3-22(18-10-6-4-7-11-18)23(19-12-8-5-9-13-19)20-14-16-21(17-15-20)26(2,24)25/h4-17H,3H2,1-2H3/b23-22-
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 2


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50156245
PNG
(1-((Z)-1,2-Diphenyl-hex-1-enyl)-4-methanesulfonyl-...)
Show SMILES CCCC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C25H26O2S/c1-3-4-15-24(20-11-7-5-8-12-20)25(21-13-9-6-10-14-21)22-16-18-23(19-17-22)28(2,26)27/h5-14,16-19H,3-4,15H2,1-2H3/b25-24-
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 2


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50156245
PNG
(1-((Z)-1,2-Diphenyl-hex-1-enyl)-4-methanesulfonyl-...)
Show SMILES CCCC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C25H26O2S/c1-3-4-15-24(20-11-7-5-8-12-20)25(21-13-9-6-10-14-21)22-16-18-23(19-17-22)28(2,26)27/h5-14,16-19H,3-4,15H2,1-2H3/b25-24-
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n/an/a 3.00E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 1


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 3.31E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 1


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50156240
PNG
(1-((Z)-1,2-Diphenyl-but-1-enyl)-4-methanesulfonyl-...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C23H22O2S/c1-3-22(18-10-6-4-7-11-18)23(19-12-8-5-9-13-19)20-14-16-21(17-15-20)26(2,24)25/h4-17H,3H2,1-2H3/b23-22-
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 1


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50156239
PNG
(Acetic acid 4-{1-[1-(4-methanesulfonyl-phenyl)-1-p...)
Show SMILES CCCC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccc(OC(C)=O)cc1
Show InChI InChI=1S/C27H28O4S/c1-4-5-11-26(21-12-16-24(17-13-21)31-20(2)28)27(22-9-7-6-8-10-22)23-14-18-25(19-15-23)32(3,29)30/h6-10,12-19H,4-5,11H2,1-3H3/b27-26-
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 1


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50156241
PNG
(1-((Z)-1,2-Diphenyl-pent-1-enyl)-4-methanesulfonyl...)
Show SMILES CCC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C24H24O2S/c1-3-10-23(19-11-6-4-7-12-19)24(20-13-8-5-9-14-20)21-15-17-22(18-16-21)27(2,25)26/h4-9,11-18H,3,10H2,1-2H3/b24-23-
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 1


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50156242
PNG
(1-((Z)-1,2-Diphenyl-oct-1-enyl)-4-methanesulfonyl-...)
Show SMILES CCCCCC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C27H30O2S/c1-3-4-5-12-17-26(22-13-8-6-9-14-22)27(23-15-10-7-11-16-23)24-18-20-25(21-19-24)30(2,28)29/h6-11,13-16,18-21H,3-5,12,17H2,1-2H3/b27-26-
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 1


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50156243
PNG
(1-((Z)-1,2-Diphenyl-dec-1-enyl)-4-methanesulfonyl-...)
Show SMILES CCCCCCCC\C(=C(/c1ccccc1)c1ccc(cc1)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C29H34O2S/c1-3-4-5-6-7-14-19-28(24-15-10-8-11-16-24)29(25-17-12-9-13-18-25)26-20-22-27(23-21-26)32(2,30)31/h8-13,15-18,20-23H,3-7,14,19H2,1-2H3/b29-28-
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 1


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition of ovine prostaglandin G/H synthase 1


J Med Chem 47: 6108-11 (2004)


Article DOI: 10.1021/jm049523y
BindingDB Entry DOI: 10.7270/Q2MG7P0Z
More data for this
Ligand-Target Pair