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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase-2' AND taxid = 9913   
Target
(Institution)
LigandTarget
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
Cyclooxygenase-2


(Bos taurus)
BDBM50129504
PNG
(6-Ethylsulfanyl-3-(4-methanesulfonyl-phenyl)-4-phe...)
Show SMILES CCSc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C20H18O4S2/c1-3-25-18-13-17(14-7-5-4-6-8-14)19(20(21)24-18)15-9-11-16(12-10-15)26(2,22)23/h4-13H,3H2,1-2H3
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n/an/a 3.20n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
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 57n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2


(Bos taurus)
BDBM50134831
PNG
(6-Ethoxy-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-...)
Show SMILES CCOc1cc(-c2ccc(F)cc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C20H17FO5S/c1-3-25-18-12-17(13-4-8-15(21)9-5-13)19(20(22)26-18)14-6-10-16(11-7-14)27(2,23)24/h4-12H,3H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1
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 430n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2


(Bos taurus)
BDBM50129499
PNG
(6-Isopropyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-...)
Show SMILES CC(C)c1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C21H20O4S/c1-14(2)19-13-18(15-7-5-4-6-8-15)20(21(22)25-19)16-9-11-17(12-10-16)26(3,23)24/h4-14H,1-3H3
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n/an/a 500n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50129496
PNG
(3-(4-Methanesulfonyl-phenyl)-6-methyl-4-phenyl-pyr...)
Show SMILES Cc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C19H16O4S/c1-13-12-17(14-6-4-3-5-7-14)18(19(20)23-13)15-8-10-16(11-9-15)24(2,21)22/h3-12H,1-2H3
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n/an/a 680n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of bovine COX2 by enzyme immunoassay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2


(Bos taurus)
BDBM50129503
PNG
(6-Ethoxy-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyr...)
Show SMILES CCOc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C20H18O5S/c1-3-24-18-13-17(14-7-5-4-6-8-14)19(20(21)25-18)15-9-11-16(12-10-15)26(2,22)23/h4-13H,3H2,1-2H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134837
PNG
(6-Ethylsulfanyl-4-(4-fluoro-phenyl)-3-(4-methanesu...)
Show SMILES CCSc1cc(-c2ccc(F)cc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C20H17FO4S2/c1-3-26-18-12-17(13-4-8-15(21)9-5-13)19(20(22)25-18)14-6-10-16(11-7-14)27(2,23)24/h4-12H,3H2,1-2H3
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n/an/a 1.44E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50129502
PNG
(6-Ethyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyra...)
Show SMILES CCc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C20H18O4S/c1-3-16-13-18(14-7-5-4-6-8-14)19(20(21)24-16)15-9-11-17(12-10-15)25(2,22)23/h4-13H,3H2,1-2H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134827
PNG
(6-Isobutoxy-3-(4-methanesulfonyl-phenyl)-4-phenyl-...)
Show SMILES CC(C)COc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C22H22O5S/c1-15(2)14-26-20-13-19(16-7-5-4-6-8-16)21(22(23)27-20)17-9-11-18(12-10-17)28(3,24)25/h4-13,15H,14H2,1-3H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50129497
PNG
(6-Isopropoxy-3-(4-methanesulfonyl-phenyl)-4-phenyl...)
Show SMILES CC(C)Oc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C21H20O5S/c1-14(2)25-19-13-18(15-7-5-4-6-8-15)20(21(22)26-19)16-9-11-17(12-10-16)27(3,23)24/h4-14H,1-3H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134833
PNG
(6-tert-Butoxy-3-(4-methanesulfonyl-phenyl)-4-pheny...)
Show SMILES CC(C)(C)Oc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C22H22O5S/c1-22(2,3)27-19-14-18(15-8-6-5-7-9-15)20(21(23)26-19)16-10-12-17(13-11-16)28(4,24)25/h5-14H,1-4H3
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50129498
PNG
(3-(4-Methanesulfonyl-phenyl)-6-methylsulfanyl-4-ph...)
Show SMILES CSc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C19H16O4S2/c1-24-17-12-16(13-6-4-3-5-7-13)18(19(20)23-17)14-8-10-15(11-9-14)25(2,21)22/h3-12H,1-2H3
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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 inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134830
PNG
(4-(4-Fluoro-phenyl)-6-isopropyl-3-(4-methanesulfon...)
Show SMILES CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C21H19FO4S/c1-13(2)19-12-18(14-4-8-16(22)9-5-14)20(21(23)26-19)15-6-10-17(11-7-15)27(3,24)25/h4-13H,1-3H3
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n/an/a 1.36E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134836
PNG
(6-tert-Butoxy-4-(4-fluoro-phenyl)-3-(4-methanesulf...)
Show SMILES CC(C)(C)Oc1cc(-c2ccc(F)cc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C22H21FO5S/c1-22(2,3)28-19-13-18(14-5-9-16(23)10-6-14)20(21(24)27-19)15-7-11-17(12-8-15)29(4,25)26/h5-13H,1-4H3
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n/an/a 2.04E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50129501
PNG
(3-(4-Methanesulfonyl-phenyl)-6-methoxy-4-phenyl-py...)
Show SMILES COc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C19H16O5S/c1-23-17-12-16(13-6-4-3-5-7-13)18(19(20)24-17)14-8-10-15(11-9-14)25(2,21)22/h3-12H,1-2H3
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n/an/a 2.83E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134829
PNG
(4-(4-Fluoro-phenyl)-6-isobutoxy-3-(4-methanesulfon...)
Show SMILES CC(C)COc1cc(-c2ccc(F)cc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C22H21FO5S/c1-14(2)13-27-20-12-19(15-4-8-17(23)9-5-15)21(22(24)28-20)16-6-10-18(11-7-16)29(3,25)26/h4-12,14H,13H2,1-3H3
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134834
PNG
(6-(4-Chloro-benzyloxy)-4-(4-fluoro-phenyl)-3-(4-me...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1c(cc(OCc2ccc(Cl)cc2)oc1=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H18ClFO5S/c1-33(29,30)21-12-6-18(7-13-21)24-22(17-4-10-20(27)11-5-17)14-23(32-25(24)28)31-15-16-2-8-19(26)9-3-16/h2-14H,15H2,1H3
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n/an/a 5.33E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134832
PNG
(4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-6...)
Show SMILES COc1cc(-c2ccc(F)cc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C19H15FO5S/c1-24-17-11-16(12-3-7-14(20)8-4-12)18(19(21)25-17)13-5-9-15(10-6-13)26(2,22)23/h3-11H,1-2H3
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n/an/a 5.95E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134835
PNG
(4-(4-Fluoro-phenyl)-6-isopropoxy-3-(4-methanesulfo...)
Show SMILES CC(C)Oc1cc(-c2ccc(F)cc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C21H19FO5S/c1-13(2)26-19-12-18(14-4-8-16(22)9-5-14)20(21(23)27-19)15-6-10-17(11-7-15)28(3,24)25/h4-13H,1-3H3
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n/an/a 8.36E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50129500
PNG
(6-Isopropylsulfanyl-3-(4-methanesulfonyl-phenyl)-4...)
Show SMILES CC(C)Sc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C21H20O4S2/c1-14(2)26-19-13-18(15-7-5-4-6-8-15)20(21(22)25-19)16-9-11-17(12-10-16)27(3,23)24/h4-14H,1-3H3
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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 inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134825
PNG
(3-(4-Methanesulfonyl-phenyl)-4-phenyl-6-propylsulf...)
Show SMILES CCCSc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C21H20O4S2/c1-3-13-26-19-14-18(15-7-5-4-6-8-15)20(21(22)25-19)16-9-11-17(12-10-16)27(2,23)24/h4-12,14H,3,13H2,1-2H3
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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 inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


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Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134828
PNG
(4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-6...)
Show SMILES Cc1cc(-c2ccc(F)cc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C19H15FO4S/c1-12-11-17(13-3-7-15(20)8-4-13)18(19(21)24-12)14-5-9-16(10-6-14)25(2,22)23/h3-11H,1-2H3
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n/an/a 1.25E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(Bos taurus)
BDBM50134826
PNG
(6-(4-Chloro-benzyloxy)-3-(4-methanesulfonyl-phenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1c(cc(OCc2ccc(Cl)cc2)oc1=O)-c1ccccc1
Show InChI InChI=1S/C25H19ClO5S/c1-32(28,29)21-13-9-19(10-14-21)24-22(18-5-3-2-4-6-18)15-23(31-25(24)27)30-16-17-7-11-20(26)12-8-17/h2-15H,16H2,1H3
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n/an/a 4.16E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


Citation and Details
More data for this
Ligand-Target Pair