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Compile Data Set for Download or QSAR

Found 12735 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase'   
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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50075531
PNG
(5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-[1,3,4]oxad...)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(NC#N)o1
Show InChI InChI=1S/C17H22N4O2/c1-16(2,3)11-7-10(8-12(13(11)22)17(4,5)6)14-20-21-15(23-14)19-9-18/h7-8,22H,1-6H3,(H,19,21)
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n/an/a 0n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
IC50 value against ovine Prostaglandin G/H synthase 1


J Med Chem 42: 1161-9 (1999)

More data for this
Ligand-Target Pair
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)


Eur J Med Chem 43: 1297-303 (2008)

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)


Eur J Med Chem 43: 1297-303 (2008)

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)


Eur J Med Chem 43: 1297-303 (2008)

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)


Eur J Med Chem 43: 1297-303 (2008)

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)


Eur J Med Chem 43: 1297-303 (2008)

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)


Citation and Details
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)


Eur J Med Chem 43: 1297-303 (2008)

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)


Eur J Med Chem 43: 1297-303 (2008)

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)


Citation and Details
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)


Eur J Med Chem 43: 1297-303 (2008)

More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50293280
PNG
(3-(4-(hydroxymethyl)phenyl)-4-(4-(methylsulfonyl)p...)
Show SMILES CCCN1CC(=C(C1=O)c1ccc(CO)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H23NO4S/c1-3-12-22-13-19(16-8-10-18(11-9-16)27(2,25)26)20(21(22)24)17-6-4-15(14-23)5-7-17/h4-11,23H,3,12-14H2,1-2H3
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n/an/a 0.140n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse peritoneal macrophages


Bioorg Med Chem Lett 19: 2270-2 (2009)

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)


Eur J Med Chem 43: 1297-303 (2008)

More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50293282
PNG
(CHEMBL504535 | Imrecoxib)
Show SMILES CCCN1CC(=C(C1=O)c1ccc(C)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
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n/an/a 0.180n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse peritoneal macrophages


Bioorg Med Chem Lett 19: 2270-2 (2009)

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)


Eur J Med Chem 43: 1297-303 (2008)

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


J Med Chem 55: 688-96 (2012)

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 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-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 0.260n/an/an/an/an/an/a



University of Alexandria

Curated by ChEMBL


Assay Description
Inhibition of human platelet COX1


Eur J Med Chem 43: 456-63 (2008)

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)


Eur J Med Chem 43: 1297-303 (2008)

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 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)

More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50153360
PNG
(CHEMBL3774784)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)[C@H](C)C(O)=O
Show InChI InChI=1/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/s2
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n/an/a 0.290n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substra...


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)


Citation and Details
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


Eur J Med Chem 43: 456-63 (2008)

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


Bioorg Med Chem 17: 558-68 (2009)

More data for this
Ligand-Target Pair
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


Bioorg Med Chem 16: 2183-99 (2008)

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)


Eur J Med Chem 43: 1297-303 (2008)

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)


Eur J Med Chem 43: 1297-303 (2008)

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


Bioorg Med Chem 16: 2183-99 (2008)

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


Bioorg Med Chem Lett 14: 5445-8 (2004)

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


Citation and Details
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 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)

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).


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


(Mus musculus (Mouse))
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 0.510n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced COX2 activity in C57BL/6J mouse peritoneal macrophages by RIA


J Nat Prod 69: 1591-5 (2006)

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


Eur J Med Chem 43: 1297-303 (2008)

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)


Eur J Med Chem 43: 1297-303 (2008)

More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50317931
PNG
((2R*,3S*,4R*,6S*)-2-(4-Chlorophenyl)-6-((ethylthio...)
Show SMILES CCSC[C@@H]1C[C@@](O)([C@H]([C@@H](O1)c1ccc(Cl)cc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H27ClO2S/c1-2-30-18-23-17-26(28,21-11-7-4-8-12-21)24(19-9-5-3-6-10-19)25(29-23)20-13-15-22(27)16-14-20/h3-16,23-25,28H,2,17-18H2,1H3/t23-,24-,25-,26-/m0/s1
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n/an/a 0.570n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method


J Med Chem 53: 3707-17 (2010)

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)


Eur J Med Chem 43: 1297-303 (2008)

More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
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 0.600n/an/an/an/an/an/a



Institut de Recherche Servier

Curated by ChEMBL


Assay Description
Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages


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


(Mus musculus (Mouse))
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 0.601n/an/an/an/an/an/a



Dr HS Gour University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage COX2


Eur J Med Chem 43: 1559-69 (2008)

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


Eur J Med Chem 43: 456-63 (2008)

More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50317932
PNG
((2R*,3S*,4R*,6S*)-2-(4-Chlorophenyl)tetrahydro-3,4...)
Show SMILES O[C@@]1(C[C@@H](CSC#N)O[C@H]([C@@H]1c1ccccc1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C25H22ClNO2S/c26-21-13-11-19(12-14-21)24-23(18-7-3-1-4-8-18)25(28,20-9-5-2-6-10-20)15-22(29-24)16-30-17-27/h1-14,22-24,28H,15-16H2/t22-,23-,24-,25-/m0/s1
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n/an/a 0.650n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method


J Med Chem 53: 3707-17 (2010)

More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Mus musculus)
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 0.700n/an/an/an/an/an/a



Institut de Recherche Servier

Curated by ChEMBL


Assay Description
Tested for inhibition against Prostaglandin G/H synthase 2 from mouse resident macrophages


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


(Mus musculus (Mouse))
BDBM50094542
PNG
(1,3-Diphenyl-2,4,5,6-tetrahydro-cyclopenta[c]pyrro...)
Show SMILES C1Cc2c(C1)c([nH]c2-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H17N/c1-3-8-14(9-4-1)18-16-12-7-13-17(16)19(20-18)15-10-5-2-6-11-15/h1-6,8-11,20H,7,12-13H2
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n/an/a 0.700n/an/an/an/an/an/a



Institut de Recherche Servier

Curated by ChEMBL


Assay Description
Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(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 0.700n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid substrate incubated for 5 mins by colorimetry


Eur J Med Chem 89: 304-9 (2014)

More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50094542
PNG
(1,3-Diphenyl-2,4,5,6-tetrahydro-cyclopenta[c]pyrro...)
Show SMILES C1Cc2c(C1)c([nH]c2-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H17N/c1-3-8-14(9-4-1)18-16-12-7-13-17(16)19(20-18)15-10-5-2-6-11-15/h1-6,8-11,20H,7,12-13H2
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n/an/a 0.701n/an/an/an/an/an/a



Dr HS Gour University

Curated by ChEMBL


Assay Description
Inhibition of mouse macrophage COX2


Eur J Med Chem 43: 1559-69 (2008)

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)


Eur J Med Chem 43: 1297-303 (2008)

More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Mus musculus)
BDBM50293280
PNG
(3-(4-(hydroxymethyl)phenyl)-4-(4-(methylsulfonyl)p...)
Show SMILES CCCN1CC(=C(C1=O)c1ccc(CO)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H23NO4S/c1-3-12-22-13-19(16-8-10-18(11-9-16)27(2,25)26)20(21(22)24)17-6-4-15(14-23)5-7-17/h4-11,23H,3,12-14H2,1-2H3
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n/an/a 0.870n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of COX1 in mouse peritoneal macrophages


Bioorg Med Chem Lett 19: 2270-2 (2009)

More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50317924
PNG
((2R*,4R*,6S*)-2-(4-Chlorophenyl)tetrahydro-4-pheny...)
Show SMILES O[C@]1(C[C@@H](CSC#N)O[C@H](C1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C19H18ClNO2S/c20-16-8-6-14(7-9-16)18-11-19(22,15-4-2-1-3-5-15)10-17(23-18)12-24-13-21/h1-9,17-18,22H,10-12H2/t17-,18+,19-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method


J Med Chem 53: 3707-17 (2010)

More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50269235
PNG
(12-O-[(2R)-N,N-dimethyl-3-methylbutanoyl]phorbol 1...)
Show SMILES CC(C)[C@@H](N(C)C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O
Show InChI InChI=1S/C29H43NO8/c1-14(2)21(30(8)9)25(34)37-24-16(4)28(36)19(22-26(6,7)29(22,24)38-17(5)32)11-18(13-31)12-27(35)20(28)10-15(3)23(27)33/h10-11,14,16,19-22,24,31,35-36H,12-13H2,1-9H3/t16-,19+,20-,21-,22?,24-,27+,28-,29-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Centro de Investigaciones Químicas de la Universidad Autónoma del Estado de Morelos

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


J Nat Prod 69: 887-90 (2006)

More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50269236
PNG
(3 beta-O-acetyloleanolic acid | CHEMBL503071)
Show SMILES COC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C
Show InChI InChI=1S/C32H50O4/c1-27(2)15-17-32(26(34)35)18-16-30(6)20(22(32)19-27)9-10-24-29(5)13-11-21(25(33)36-8)28(3,4)23(29)12-14-31(24,30)7/h9,21-24H,10-19H2,1-8H3,(H,34,35)/t21-,22+,23+,24-,29+,30-,31-,32+/m1/s1
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Centro de Investigaciones Químicas de la Universidad Autónoma del Estado de Morelos

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


J Nat Prod 69: 887-90 (2006)

More data for this
Ligand-Target Pair
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