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Compile Data Set for Download or QSAR

Found 5235 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase'   
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


(Homo sapiens (human))
BDBM50272095
PNG
(4-(3-(4-methoxyphenyl)-1H-indol-2-yl)benzenesulfon...)
Show SMILES COc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H18N2O3S/c1-26-16-10-6-14(7-11-16)20-18-4-2-3-5-19(18)23-21(20)15-8-12-17(13-9-15)27(22,24)25/h2-13,23H,1H3,(H2,22,24,25)
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n/an/a 0.00600n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50272131
PNG
(3-(4-fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-1H...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccc(F)cc1
Show InChI InChI=1S/C21H16FNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3
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n/an/a 0.0200n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50272129
PNG
(4-(5-methyl-3-phenyl-1H-indol-2-yl)benzenesulfonam...)
Show SMILES Cc1ccc2[nH]c(c(-c3ccccc3)c2c1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H18N2O2S/c1-14-7-12-19-18(13-14)20(15-5-3-2-4-6-15)21(23-19)16-8-10-17(11-9-16)26(22,24)25/h2-13,23H,1H3,(H2,22,24,25)
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n/an/a 0.0200n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50272096
PNG
(3-(4-methoxyphenyl)-2-(4-(methylsulfonyl)phenyl)-1...)
Show SMILES COc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H19NO3S/c1-26-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)23-22(21)16-9-13-18(14-10-16)27(2,24)25/h3-14,23H,1-2H3
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n/an/a 0.0200n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50272125
PNG
(4-(3-p-tolyl-1H-indol-2-yl)benzenesulfonamide | CH...)
Show SMILES Cc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H18N2O2S/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)23-21(20)16-10-12-17(13-11-16)26(22,24)25/h2-13,23H,1H3,(H2,22,24,25)
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n/an/a 0.0700n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50094539
PNG
(3,5-Bis-(4-fluoro-phenyl)-4-aza-tricyclo[5.2.1.0*2...)
Show SMILES Fc1ccc(cc1)-c1[nH]c(c2C3CCC(C3)c12)-c1ccc(F)cc1
Show InChI InChI=1S/C21H17F2N/c22-16-7-3-12(4-8-16)20-18-14-1-2-15(11-14)19(18)21(24-20)13-5-9-17(23)10-6-13/h3-10,14-15,24H,1-2,11H2
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n/an/a 0.0800n/an/an/an/an/an/a



Institut de Recherche Servier

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition against Prostaglandin G/H synthase 2 in human blood (95% confidence limits)


J Med Chem 43: 4582-93 (2001)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50272105
PNG
(4-(3-phenyl-1H-indol-2-yl)benzenesulfonamide | CHE...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccccc1
Show InChI InChI=1S/C20H16N2O2S/c21-25(23,24)16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)22-20/h1-13,22H,(H2,21,23,24)
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n/an/a 0.0900n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50272126
PNG
(2-(4-(methylsulfonyl)phenyl)-3-p-tolyl-1H-indole |...)
Show SMILES Cc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H19NO2S/c1-15-7-9-16(10-8-15)21-19-5-3-4-6-20(19)23-22(21)17-11-13-18(14-12-17)26(2,24)25/h3-14,23H,1-2H3
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n/an/a 0.0900n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50094551
PNG
(3,5-Bis-(4-fluoro-phenyl)-4-aza-tricyclo[5.2.2.0*2...)
Show SMILES Fc1ccc(cc1)-c1[nH]c(c2C3CCC(CC3)c12)-c1ccc(F)cc1
Show InChI InChI=1S/C22H19F2N/c23-17-9-5-15(6-10-17)21-19-13-1-2-14(4-3-13)20(19)22(25-21)16-7-11-18(24)12-8-16/h5-14,25H,1-4H2
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n/an/a 0.120n/an/an/an/an/an/a



Institut de Recherche Servier

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition against Prostaglandin G/H synthase 2 in human blood (95% confidence limits)


J Med Chem 43: 4582-93 (2001)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50272110
PNG
(4-(5-chloro-3-phenyl-1H-indol-2-yl)benzenesulfonam...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
Show InChI InChI=1S/C20H15ClN2O2S/c21-15-8-11-18-17(12-15)19(13-4-2-1-3-5-13)20(23-18)14-6-9-16(10-7-14)26(22,24)25/h1-12,23H,(H2,22,24,25)
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n/an/a 0.140n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50272097
PNG
(3-(3,4-dimethylphenyl)-2-(4-(methylsulfonyl)phenyl...)
Show SMILES Cc1ccc(cc1C)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H21NO2S/c1-15-8-9-18(14-16(15)2)22-20-6-4-5-7-21(20)24-23(22)17-10-12-19(13-11-17)27(3,25)26/h4-14,24H,1-3H3
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n/an/a 0.170n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50272128
PNG
(CHEMBL500943 | N-(4-(3-phenyl-1H-indol-2-yl)phenyl...)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccccc1
Show InChI InChI=1S/C22H18N2O3S/c1-15(25)24-28(26,27)18-13-11-17(12-14-18)22-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)23-22/h2-14,23H,1H3,(H,24,25)
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n/an/a 0.180n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50365267
PNG
(CHEMBL1958349)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)Oc1ccc(CCO)cc1
Show InChI InChI=1S/C21H26O3/c1-15(2)14-18-4-8-19(9-5-18)16(3)21(23)24-20-10-6-17(7-11-20)12-13-22/h4-11,15-16,22H,12-14H2,1-3H3
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n/an/a 0.200n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


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


(Homo sapiens (human))
BDBM50297677
PNG
(CHEMBL551829 | N-benzyl-4-(4-(methylsulfonyl)pheny...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H16F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)16-11-17(19(20,21)22)25-18(24-16)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,24,25)
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n/an/a 0.25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


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


(Homo sapiens (human))
BDBM50272130
PNG
(5-methyl-2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-...)
Show SMILES Cc1ccc2[nH]c(c(-c3ccccc3)c2c1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H19NO2S/c1-15-8-13-20-19(14-15)21(16-6-4-3-5-7-16)22(23-20)17-9-11-18(12-10-17)26(2,24)25/h3-14,23H,1-2H3
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n/an/a 0.280n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50297675
PNG
(CHEMBL551148 | N-(4-fluorobenzyl)-4-(4-(methylsulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
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n/an/a 0.280n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


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


(Homo sapiens (human))
BDBM50100403
PNG
(CHEMBL423296 | {3-[4-(4-Bromo-phenyl)-thiazol-2-yl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(Cc3nc(cs3)-c3ccc(Br)cc3)c2c1
Show InChI InChI=1S/C27H20BrClN2O2S/c1-16-22(14-26-30-24(15-34-26)17-3-7-19(28)8-4-17)23-13-21(33-2)11-12-25(23)31(16)27(32)18-5-9-20(29)10-6-18/h3-13,15H,14H2,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Prostaglandin G/H synthase 2 cloned and expressed in baculovirus (Sf9)


Bioorg Med Chem Lett 11: 1325-8 (2001)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
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<0.300n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


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


(Homo sapiens (human))
BDBM50373567
PNG
(CHEMBL271173)
Show SMILES CCOc1cc(NCc2cccs2)nc(n1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H19N3O3S2/c1-3-24-17-11-16(19-12-14-5-4-10-25-14)20-18(21-17)13-6-8-15(9-7-13)26(2,22)23/h4-11H,3,12H2,1-2H3,(H,19,20,21)
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n/an/a 0.300n/an/an/an/an/an/a



Faes Farma S.A.

Curated by ChEMBL


Assay Description
Inhibition of human COX2 in human whole blood


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


(Bos taurus)
BDBM50247597
PNG
(4,5-Bis(4-methoxyphenyl)-3H-1,2-dithiol-3-one | CH...)
Show SMILES COc1ccc(cc1)-c1ssc(=O)c1-c1ccc(OC)cc1
Show InChI InChI=1S/C17H14O3S2/c1-19-13-7-3-11(4-8-13)15-16(21-22-17(15)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a



Johannes Gutenberg-University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC


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


(Homo sapiens (human))
BDBM50272111
PNG
(5-chloro-2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
Show InChI InChI=1S/C21H16ClNO2S/c1-26(24,25)17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-13-16(22)9-12-19(18)23-21/h2-13,23H,1H3
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n/an/a 0.360n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50272124
PNG
(3-(4-bromophenyl)-2-(4-(methylsulfonyl)phenyl)-1H-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccc(Br)cc1
Show InChI InChI=1S/C21H16BrNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3
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n/an/a 0.370n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50373588
PNG
(CHEMBL270293)
Show SMILES COc1cc(NCc2cccs2)nc(n1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C17H17N3O3S2/c1-23-16-10-15(18-11-13-4-3-9-24-13)19-17(20-16)12-5-7-14(8-6-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19,20)
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n/an/a 0.400n/an/an/an/an/an/a



Faes Farma S.A.

Curated by ChEMBL


Assay Description
Inhibition of human COX2 in human whole blood


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


(Homo sapiens (human))
BDBM50153990
PNG
(4-[2-(4-Ethoxy-phenyl)-pyrazolo[1,5-b]pyridazin-3-...)
Show SMILES CCOc1ccc(cc1)-c1nn2ncccc2c1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H18N4O3S/c1-2-27-16-9-5-15(6-10-16)20-19(18-4-3-13-22-24(18)23-20)14-7-11-17(12-8-14)28(21,25)26/h3-13H,2H2,1H3,(H2,21,25,26)
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n/an/a 0.440n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cyclooxygenase-2 expressed in COS cells


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


(Homo sapiens (human))
BDBM50057527
PNG
(4-(5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 0.450n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Nat Prod 65: 163-9 (2002)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50297669
PNG
(CHEMBL561891 | N-cyclohexyl-4-(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NC2CCCCC2)n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N3O2S/c1-27(25,26)14-9-7-12(8-10-14)15-11-16(18(19,20)21)24-17(23-15)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,23,24)
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


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


(Homo sapiens (human))
BDBM50029613
PNG
(1-Methoxy-4-(2-(4-(methanesulfonyl)phenyl)cyclopen...)
Show SMILES COc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C19H20O3S/c1-22-16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)23(2,20)21/h6-13H,3-5H2,1-2H3
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n/an/a 0.5n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).


J Med Chem 38: 4570-8 (1995)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
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 0.520n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50272090
PNG
(4-(5-chloro-3-(4-chlorophenyl)-1H-indol-2-yl)benze...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H14Cl2N2O2S/c21-14-5-1-12(2-6-14)19-17-11-15(22)7-10-18(17)24-20(19)13-3-8-16(9-4-13)27(23,25)26/h1-11,24H,(H2,23,25,26)
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n/an/a 0.540n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50272106
PNG
(2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-indole | ...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccccc1
Show InChI InChI=1S/C21H17NO2S/c1-25(23,24)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)22-21/h2-14,22H,1H3
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n/an/a 0.600n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50292563
PNG
(4-(4-{[3-(4-Chloro-phenyl)-4-oxo-thiazolidin-2-yli...)
Show SMILES CN(C)\C=N\S(=O)(=O)c1ccc(cc1)-n1cc(\C=N/N=C2\SCC(=O)N2c2ccc(Cl)cc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C28H24ClN7O3S2/c1-34(2)19-31-41(38,39)25-14-12-23(13-15-25)35-17-21(27(33-35)20-6-4-3-5-7-20)16-30-32-28-36(26(37)18-40-28)24-10-8-22(29)9-11-24/h3-17,19H,18H2,1-2H3/b30-16-,31-19+,32-28-
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n/an/a 0.640n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


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


(Homo sapiens (human))
BDBM50272092
PNG
(5-chloro-3-(3-chlorophenyl)-2-(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1cccc(Cl)c1
Show InChI InChI=1S/C21H15Cl2NO2S/c1-27(25,26)17-8-5-13(6-9-17)21-20(14-3-2-4-15(22)11-14)18-12-16(23)7-10-19(18)24-21/h2-12,24H,1H3
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n/an/a 0.800n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


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


(Homo sapiens (human))
BDBM50049014
PNG
(4-[6-(4-Chloro-phenyl)-spiro[2.4]hept-5-en-5-yl]-b...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClNO2S/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 1n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against prostaglandin G/H synthase 2 (COX-2).


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


(Homo sapiens (human))
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 1n/an/an/an/an/an/a



Laboratoires Innothera

Curated by ChEMBL


Assay Description
The compound was evaluated for prostaglandin E2 inhibition using recombinant Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 779-82 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50049014
PNG
(4-[6-(4-Chloro-phenyl)-spiro[2.4]hept-5-en-5-yl]-b...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClNO2S/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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Universit£ de Lille 2

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2


J Med Chem 44: 3223-30 (2001)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50049011
PNG
(4-[6-(3,4-Dichloro-phenyl)-spiro[2.4]hept-5-en-5-y...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H17Cl2NO2S/c20-17-6-3-13(9-18(17)21)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)25(22,23)24/h1-6,9H,7-8,10-11H2,(H2,22,23,24)
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Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against prostaglandin G/H synthase 2 (COX-2).


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


(Homo sapiens (human))
BDBM50049025
PNG
(4-[6-(4-Methoxy-phenyl)-spiro[2.4]hept-5-en-5-yl]-...)
Show SMILES COc1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H21NO3S/c1-24-16-6-2-14(3-7-16)18-12-20(10-11-20)13-19(18)15-4-8-17(9-5-15)25(21,22)23/h2-9H,10-13H2,1H3,(H2,21,22,23)
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Universit£ de Lille 2

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2


J Med Chem 44: 3223-30 (2001)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50049038
PNG
(5-(4-Chloro-phenyl)-6-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H19ClO2S/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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Universit£ de Lille 2

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2


J Med Chem 44: 3223-30 (2001)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50049011
PNG
(4-[6-(3,4-Dichloro-phenyl)-spiro[2.4]hept-5-en-5-y...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H17Cl2NO2S/c20-17-6-3-13(9-18(17)21)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)25(22,23)24/h1-6,9H,7-8,10-11H2,(H2,22,23,24)
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Universit£ de Lille 2

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2


J Med Chem 44: 3223-30 (2001)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50049042
PNG
(4-[6-(4-Trifluoromethyl-phenyl)-spiro[2.4]hept-5-e...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H18F3NO2S/c21-20(22,23)15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)27(24,25)26/h1-8H,9-12H2,(H2,24,25,26)
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Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against prostaglandin G/H synthase 2 (COX-2).


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


(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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Laboratoires Innothera

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 2 using osteosarcomes cells


Bioorg Med Chem Lett 12: 779-82 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50100395
PNG
(CHEMBL28155 | [3-(4-Benzo[b]thiophen-3-yl-thiazol-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(Cc3nc(cs3)-c3csc4ccccc34)c2c1
Show InChI InChI=1S/C29H21ClN2O2S2/c1-17-22(14-28-31-25(16-36-28)24-15-35-27-6-4-3-5-21(24)27)23-13-20(34-2)11-12-26(23)32(17)29(33)18-7-9-19(30)10-8-18/h3-13,15-16H,14H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Prostaglandin G/H synthase 2 cloned and expressed in baculovirus (Sf9)


Bioorg Med Chem Lett 11: 1325-8 (2001)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50049025
PNG
(4-[6-(4-Methoxy-phenyl)-spiro[2.4]hept-5-en-5-yl]-...)
Show SMILES COc1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H21NO3S/c1-24-16-6-2-14(3-7-16)18-12-20(10-11-20)13-19(18)15-4-8-17(9-5-15)25(21,22)23/h2-9H,10-13H2,1H3,(H2,21,22,23)
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n/an/a 1n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against prostaglandin G/H synthase 2 (COX-2).


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


(Homo sapiens (human))
BDBM50049038
PNG
(5-(4-Chloro-phenyl)-6-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H19ClO2S/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 1n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against prostaglandin G/H synthase 2 (COX-2).


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


(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
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 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2


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


(Homo sapiens (human))
BDBM50292564
PNG
(CHEMBL476870 | N-[1-Dimethylamino-methylidene]-4-(...)
Show SMILES CN(C)\C=N\S(=O)(=O)c1ccc(cc1)-n1cc(\C=N/N=C2\SCC(=O)N2c2ccc(C)cc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C29H27N7O3S2/c1-21-9-11-25(12-10-21)36-27(37)19-40-29(36)32-30-17-23-18-35(33-28(23)22-7-5-4-6-8-22)24-13-15-26(16-14-24)41(38,39)31-20-34(2)3/h4-18,20H,19H2,1-3H3/b30-17-,31-20+,32-29-
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n/an/a 1.20n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


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


(Homo sapiens (human))
BDBM50373585
PNG
(CHEMBL272433)
Show SMILES CCSc1cc(NCc2cccs2)nc(n1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H19N3O2S3/c1-3-24-17-11-16(19-12-14-5-4-10-25-14)20-18(21-17)13-6-8-15(9-7-13)26(2,22)23/h4-11H,3,12H2,1-2H3,(H,19,20,21)
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n/an/a 1.20n/an/an/an/an/an/a



Faes Farma S.A.

Curated by ChEMBL


Assay Description
Inhibition of human COX2 in human whole blood


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


(Homo sapiens (human))
BDBM50288289
PNG
(1-Methanesulfonyl-4-(3-methylene-2-phenyl-cyclobut...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=C)C1)c1ccccc1
Show InChI InChI=1S/C18H16O2S/c1-13-12-17(18(13)15-6-4-3-5-7-15)14-8-10-16(11-9-14)21(2,19)20/h3-11H,1,12H2,2H3
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2


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


(Homo sapiens (human))
BDBM50373562
PNG
(CHEMBL270078)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nc(Cl)cc(NCc2cccs2)n1
Show InChI InChI=1S/C16H14ClN3O2S2/c1-24(21,22)13-6-4-11(5-7-13)16-19-14(17)9-15(20-16)18-10-12-3-2-8-23-12/h2-9H,10H2,1H3,(H,18,19,20)
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n/an/a 1.20n/an/an/an/an/an/a



Faes Farma S.A.

Curated by ChEMBL


Assay Description
Inhibition of human COX2 in human whole blood


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


(Homo sapiens (human))
BDBM50118683
PNG
(Acetic acid 4-[4-(4-methanesulfonyl-phenyl)-2-oxo-...)
Show SMILES CC(=O)Oc1ccc(cc1)C1=C(COC1=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C19H16O6S/c1-12(20)25-15-7-3-14(4-8-15)18-17(11-24-19(18)21)13-5-9-16(10-6-13)26(2,22)23/h3-10H,11H2,1-2H3
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n/an/a 1.26n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound required to inhibit Prostaglandin G/H synthase 2 enzyme was determined


Bioorg Med Chem Lett 12: 2753-6 (2002)

More data for this
Ligand-Target Pair
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