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Compile Data Set for Download or QSAR

Found 40 hits Enz. Inhib. hit(s) with all data for entry = 50032271   
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 (Cyclooxygenase-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 100n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326520
PNG
(1-(4-(methylsulfonyl)phenyl)-1H-indole | CHEMBL124...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1ccc2ccccc12
Show InChI InChI=1S/C15H13NO2S/c1-19(17,18)14-8-6-13(7-9-14)16-11-10-12-4-2-3-5-15(12)16/h2-11H,1H3
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-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
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 780n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326527
PNG
((4-bromophenyl)(4-(methylsulfonyl)phenyl)methanone...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C14H11BrO3S/c1-19(17,18)13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9H,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326525
PNG
(2-(4-(methylsulfonyl)phenyl)pyridine | CHEMBL12409...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C12H11NO2S/c1-16(14,15)11-7-5-10(6-8-11)12-4-2-3-9-13-12/h2-9H,1H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](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)/t10-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326523
PNG
(4-fluoro-N-(4-(methylsulfonyl)phenyl)aniline | CHE...)
Show SMILES CS(=O)(=O)c1ccc(Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FNO2S/c1-18(16,17)13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11/h2-9,15H,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](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)/t10-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326534
PNG
(CHEMBL1240537 | furan-3-yl(4-(methylsulfonyl)pheny...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccoc1
Show InChI InChI=1S/C12H10O4S/c1-17(14,15)11-4-2-9(3-5-11)12(13)10-6-7-16-8-10/h2-8H,1H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(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 6.86E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326526
PNG
((4-fluorophenyl)(4-(methylsulfonyl)phenyl)methanon...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H11FO3S/c1-19(17,18)13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9H,1H3
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n/an/a 7.70E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326521
PNG
(1-(4-(methylsulfonyl)phenyl)-1H-pyrrole | CHEMBL12...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1cccc1
Show InChI InChI=1S/C11H11NO2S/c1-15(13,14)11-6-4-10(5-7-11)12-8-2-3-9-12/h2-9H,1H3
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n/an/a 8.50E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326530
PNG
((1H-indol-3-yl)(4-(methylsulfonyl)phenyl)methanone...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C16H13NO3S/c1-21(19,20)12-8-6-11(7-9-12)16(18)14-10-17-15-5-3-2-4-13(14)15/h2-10,17H,1H3
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n/an/a 9.40E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
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 1.41E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326535
PNG
(2-(p-Methylsulfonylbenzoyl)furan | CHEMBL1240887)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccco1
Show InChI InChI=1S/C12H10O4S/c1-17(14,15)10-6-4-9(5-7-10)12(13)11-3-2-8-16-11/h2-8H,1H3
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n/an/a 1.51E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326528
PNG
((4-(methylsulfonyl)phenyl)(thiophen-3-yl)methanone...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccsc1
Show InChI InChI=1S/C12H10O3S2/c1-17(14,15)11-4-2-9(3-5-11)12(13)10-6-7-16-8-10/h2-8H,1H3
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n/an/a 1.52E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326522
PNG
(1-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)pip...)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN2O2S/c1-23(21,22)17-8-6-16(7-9-17)20-12-10-19(11-13-20)15-4-2-14(18)3-5-15/h2-9H,10-13H2,1H3
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n/an/a 1.88E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326535
PNG
(2-(p-Methylsulfonylbenzoyl)furan | CHEMBL1240887)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccco1
Show InChI InChI=1S/C12H10O4S/c1-17(14,15)10-6-4-9(5-7-10)12(13)11-3-2-8-16-11/h2-8H,1H3
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n/an/a 1.92E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326531
PNG
((1-(2-fluorophenyl)-1H-pyrrol-3-yl)(4-(methylsulfo...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccn(c1)-c1ccccc1F
Show InChI InChI=1S/C18H14FNO3S/c1-24(22,23)15-8-6-13(7-9-15)18(21)14-10-11-20(12-14)17-5-3-2-4-16(17)19/h2-12H,1H3
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n/an/a 1.97E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326529
PNG
(2-(p-Methylsulfonylbenzoyl)thiophene | CHEMBL12408...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1cccs1
Show InChI InChI=1S/C12H10O3S2/c1-17(14,15)10-6-4-9(5-7-10)12(13)11-3-2-8-16-11/h2-8H,1H3
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n/an/a 2.31E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(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
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 2.35E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326524
PNG
(4-(4-(methylsulfonyl)phenyl)-4H-benzo[b]pyrrolo[1,...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1Oc2ccccc2-n2cccc12
Show InChI InChI=1S/C18H15NO3S/c1-23(20,21)14-10-8-13(9-11-14)18-16-6-4-12-19(16)15-5-2-3-7-17(15)22-18/h2-12,18H,1H3
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n/an/a 2.65E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326530
PNG
((1H-indol-3-yl)(4-(methylsulfonyl)phenyl)methanone...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C16H13NO3S/c1-21(19,20)12-8-6-11(7-9-12)16(18)14-10-17-15-5-3-2-4-13(14)15/h2-10,17H,1H3
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n/an/a 2.67E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326531
PNG
((1-(2-fluorophenyl)-1H-pyrrol-3-yl)(4-(methylsulfo...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccn(c1)-c1ccccc1F
Show InChI InChI=1S/C18H14FNO3S/c1-24(22,23)15-8-6-13(7-9-15)18(21)14-10-11-20(12-14)17-5-3-2-4-16(17)19/h2-12H,1H3
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n/an/a 3.46E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326533
PNG
((1-methyl-1H-indol-3-yl)(4-(methylsulfonyl)phenyl)...)
Show SMILES Cn1cc(C(=O)c2ccc(cc2)S(C)(=O)=O)c2ccccc12
Show InChI InChI=1S/C17H15NO3S/c1-18-11-15(14-5-3-4-6-16(14)18)17(19)12-7-9-13(10-8-12)22(2,20)21/h3-11H,1-2H3
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n/an/a 3.68E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50326532
PNG
((1-(2-fluorophenyl)-1H-pyrrol-2-yl)(4-(methylsulfo...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1cccn1-c1ccccc1F
Show InChI InChI=1S/C18H14FNO3S/c1-24(22,23)14-10-8-13(9-11-14)18(21)17-7-4-12-20(17)16-6-3-2-5-15(16)19/h2-12H,1H3
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n/an/a 4.33E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
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 7.32E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326533
PNG
((1-methyl-1H-indol-3-yl)(4-(methylsulfonyl)phenyl)...)
Show SMILES Cn1cc(C(=O)c2ccc(cc2)S(C)(=O)=O)c2ccccc12
Show InChI InChI=1S/C17H15NO3S/c1-18-11-15(14-5-3-4-6-16(14)18)17(19)12-7-9-13(10-8-12)22(2,20)21/h3-11H,1-2H3
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n/an/a 7.64E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326520
PNG
(1-(4-(methylsulfonyl)phenyl)-1H-indole | CHEMBL124...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1ccc2ccccc12
Show InChI InChI=1S/C15H13NO2S/c1-19(17,18)14-8-6-13(7-9-14)16-11-10-12-4-2-3-5-15(12)16/h2-11H,1H3
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n/an/a 7.87E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326522
PNG
(1-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)pip...)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN2O2S/c1-23(21,22)17-8-6-16(7-9-17)20-12-10-19(11-13-20)15-4-2-14(18)3-5-15/h2-9H,10-13H2,1H3
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n/an/a 8.00E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326521
PNG
(1-(4-(methylsulfonyl)phenyl)-1H-pyrrole | CHEMBL12...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1cccc1
Show InChI InChI=1S/C11H11NO2S/c1-15(13,14)11-6-4-10(5-7-11)12-8-2-3-9-12/h2-9H,1H3
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n/an/a 8.60E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326525
PNG
(2-(4-(methylsulfonyl)phenyl)pyridine | CHEMBL12409...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C12H11NO2S/c1-16(14,15)11-7-5-10(6-8-11)12-4-2-3-9-13-12/h2-9H,1H3
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n/an/a 8.96E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326526
PNG
((4-fluorophenyl)(4-(methylsulfonyl)phenyl)methanon...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H11FO3S/c1-19(17,18)13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9H,1H3
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n/an/a 1.07E+5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326523
PNG
(4-fluoro-N-(4-(methylsulfonyl)phenyl)aniline | CHE...)
Show SMILES CS(=O)(=O)c1ccc(Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FNO2S/c1-18(16,17)13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11/h2-9,15H,1H3
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n/an/a 1.41E+5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326528
PNG
((4-(methylsulfonyl)phenyl)(thiophen-3-yl)methanone...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccsc1
Show InChI InChI=1S/C12H10O3S2/c1-17(14,15)11-4-2-9(3-5-11)12(13)10-6-7-16-8-10/h2-8H,1H3
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n/an/a 1.44E+5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326527
PNG
((4-bromophenyl)(4-(methylsulfonyl)phenyl)methanone...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C14H11BrO3S/c1-19(17,18)13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9H,1H3
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n/an/a 1.50E+5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326534
PNG
(CHEMBL1240537 | furan-3-yl(4-(methylsulfonyl)pheny...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1ccoc1
Show InChI InChI=1S/C12H10O4S/c1-17(14,15)11-4-2-9(3-5-11)12(13)10-6-7-16-8-10/h2-8H,1H3
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n/an/a 1.50E+5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326524
PNG
(4-(4-(methylsulfonyl)phenyl)-4H-benzo[b]pyrrolo[1,...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1Oc2ccccc2-n2cccc12
Show InChI InChI=1S/C18H15NO3S/c1-23(20,21)14-10-8-13(9-11-14)18-16-6-4-12-19(16)15-5-2-3-7-17(15)22-18/h2-12,18H,1H3
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n/an/a 1.77E+5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326532
PNG
((1-(2-fluorophenyl)-1H-pyrrol-2-yl)(4-(methylsulfo...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1cccn1-c1ccccc1F
Show InChI InChI=1S/C18H14FNO3S/c1-24(22,23)14-10-8-13(9-11-14)18(21)17-7-4-12-20(17)16-6-3-2-5-15(16)19/h2-12H,1H3
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n/an/a 1.83E+5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50326529
PNG
(2-(p-Methylsulfonylbenzoyl)thiophene | CHEMBL12408...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1cccs1
Show InChI InChI=1S/C12H10O3S2/c1-17(14,15)10-6-4-9(5-7-10)12(13)11-3-2-8-16-11/h2-8H,1H3
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n/an/a 2.31E+5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair