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Compile Data Set for Download or QSAR

Found 13322 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


(Homo sapiens (human))
BDBM50366159
PNG
(CHEMBL1957450)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C17H22N4O5S/c18-11(5-9-6-19-12-4-2-1-3-10(9)12)15(23)21-14(8-27)16(24)20-13(7-22)17(25)26/h1-4,6,11,13-14,19,22,27H,5,7-8,18H2,(H,20,24)(H,21,23)(H,25,26)/t11-,13-,14-/m0/s1
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n/an/an/a 0.190n/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Binding affinity to COX2 by surface plasmon resonance spectroscopy


Bioorg Med Chem 20: 2221-6 (2012)


Article DOI: 10.1016/j.bmc.2012.02.021
BindingDB Entry DOI: 10.7270/Q2RV0P5K
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222296
PNG
(4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-(4-(4-fluorophen...)
Show SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)Cn1nc(cc(-c2ccc3OCOc3c2)c1=O)-c1ccccc1
Show InChI InChI=1S/C29H25FN4O4/c30-22-7-9-23(10-8-22)32-12-14-33(15-13-32)28(35)18-34-29(36)24(17-25(31-34)20-4-2-1-3-5-20)21-6-11-26-27(16-21)38-19-37-26/h1-11,16-17H,12-15,18-19H2
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n/an/an/a 3.30n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222295
PNG
(4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-(4-phenylpiperaz...)
Show SMILES O=C(Cn1nc(cc(-c2ccc3OCOc3c2)c1=O)-c1ccccc1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C29H26N4O4/c34-28(32-15-13-31(14-16-32)23-9-5-2-6-10-23)19-33-29(35)24(18-25(30-33)21-7-3-1-4-8-21)22-11-12-26-27(17-22)37-20-36-26/h1-12,17-18H,13-16,19-20H2
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n/an/an/a 3.30n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222293
PNG
(4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-(3,4-dimethoxyph...)
Show SMILES COc1ccc(CCNC(=O)Cn2nc(cc(-c3ccc4OCOc4c3)c2=O)-c2ccccc2)cc1OC
Show InChI InChI=1S/C29H27N3O6/c1-35-24-10-8-19(14-26(24)36-2)12-13-30-28(33)17-32-29(34)22(16-23(31-32)20-6-4-3-5-7-20)21-9-11-25-27(15-21)38-18-37-25/h3-11,14-16H,12-13,17-18H2,1-2H3,(H,30,33)
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n/an/an/a 14.0n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222292
PNG
(4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-(3-methylpiperid...)
Show SMILES CC1CCCN(C1)C(=O)Cn1nc(cc(-c2ccc3OCOc3c2)c1=O)-c1ccccc1
Show InChI InChI=1S/C25H25N3O4/c1-17-6-5-11-27(14-17)24(29)15-28-25(30)20(13-21(26-28)18-7-3-2-4-8-18)19-9-10-22-23(12-19)32-16-31-22/h2-4,7-10,12-13,17H,5-6,11,14-16H2,1H3
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n/an/an/a 40.8n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222291
PNG
(4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-piperidin-1-yl-2...)
Show SMILES O=C(Cn1nc(cc(-c2ccc3OCOc3c2)c1=O)-c1ccccc1)N1CCCCC1
Show InChI InChI=1S/C24H23N3O4/c28-23(26-11-5-2-6-12-26)15-27-24(29)19(14-20(25-27)17-7-3-1-4-8-17)18-9-10-21-22(13-18)31-16-30-21/h1,3-4,7-10,13-14H,2,5-6,11-12,15-16H2
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n/an/an/a 51.1n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222289
PNG
(4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-pyrrolidin-1-yl-...)
Show SMILES O=C(Cn1nc(cc(-c2ccc3OCOc3c2)c1=O)-c1ccccc1)N1CCCC1
Show InChI InChI=1S/C23H21N3O4/c27-22(25-10-4-5-11-25)14-26-23(28)18(13-19(24-26)16-6-2-1-3-7-16)17-8-9-20-21(12-17)30-15-29-20/h1-3,6-9,12-13H,4-5,10-11,14-15H2
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n/an/an/a 51.3n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222294
PNG
(4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-(4-methylpiperaz...)
Show SMILES CN1CCN(CC1)C(=O)Cn1nc(cc(-c2ccc3OCOc3c2)c1=O)-c1ccccc1
Show InChI InChI=1S/C24H24N4O4/c1-26-9-11-27(12-10-26)23(29)15-28-24(30)19(14-20(25-28)17-5-3-2-4-6-17)18-7-8-21-22(13-18)32-16-31-21/h2-8,13-14H,9-12,15-16H2,1H3
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n/an/an/a 56.4n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222290
PNG
(4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-morpholin-4-yl-2...)
Show SMILES O=C(Cn1nc(cc(-c2ccc3OCOc3c2)c1=O)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C23H21N3O5/c27-22(25-8-10-29-11-9-25)14-26-23(28)18(13-19(24-26)16-4-2-1-3-5-16)17-6-7-20-21(12-17)31-15-30-20/h1-7,12-13H,8-11,14-15H2
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n/an/an/a 203n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222288
PNG
(2-(Methoxycarbonylmethyl)-4-(benzo[d][1,3]dioxol-5...)
Show SMILES COC(=O)Cn1nc(cc(-c2ccc3OCOc3c2)c1=O)-c1ccccc1
Show InChI InChI=1S/C20H16N2O5/c1-25-19(23)11-22-20(24)15(10-16(21-22)13-5-3-2-4-6-13)14-7-8-17-18(9-14)27-12-26-17/h2-10H,11-12H2,1H3
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n/an/an/a 230n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
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/an/a 789n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(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/an/a 1.02E+3n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/an/a 8.07E+3n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/an/a 1.17E+4n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to COX1 in sheep seminal vesicle


J Nat Prod 67: 1777-82 (2004)


Article DOI: 10.1021/np0498410
BindingDB Entry DOI: 10.7270/Q2XD12JH
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50135167
PNG
((+)-epicatechin | (-) epicatechine | (2S,3S)-2-(3,...)
Show SMILES O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1
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n/an/an/a 2.51E+4n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to COX1 in sheep seminal vesicle


J Nat Prod 67: 1777-82 (2004)


Article DOI: 10.1021/np0498410
BindingDB Entry DOI: 10.7270/Q2XD12JH
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM23417
PNG
(α-CA inhibitor, 4 | (-)-Epicatechin | (2R,3R)...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
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n/an/an/a 2.59E+4n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to COX1 in sheep seminal vesicle


J Nat Prod 67: 1777-82 (2004)


Article DOI: 10.1021/np0498410
BindingDB Entry DOI: 10.7270/Q2XD12JH
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM23416
PNG
(α-CA inhibitor, 3 | (+)-Catechin | (2R,3S)-2-...)
Show SMILES O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
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n/an/an/a 4.07E+4n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to COX1 in sheep seminal vesicle


J Nat Prod 67: 1777-82 (2004)


Article DOI: 10.1021/np0498410
BindingDB Entry DOI: 10.7270/Q2XD12JH
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50236527
PNG
((-)-catechin | (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
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n/an/an/a 4.87E+4n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to COX1 in sheep seminal vesicle


J Nat Prod 67: 1777-82 (2004)


Article DOI: 10.1021/np0498410
BindingDB Entry DOI: 10.7270/Q2XD12JH
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM26189
PNG
(α-CA inhibitor, 13 | 1,3-Dihydroxybenzene, XI...)
Show SMILES Oc1cccc(O)c1
Show InChI InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
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n/an/an/a 8.69E+4n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to COX1 in sheep seminal vesicle


J Nat Prod 67: 1777-82 (2004)


Article DOI: 10.1021/np0498410
BindingDB Entry DOI: 10.7270/Q2XD12JH
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM85511
PNG
(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
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0.190n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50089653
PNG
(CHEMBL3576974)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1cc(C(=O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c2ccccc12
Show InChI InChI=1S/C30H26N4O7S/c1-18-10-12-20(13-11-18)42(40,41)34-17-23(22-7-3-5-9-26(22)34)28(36)29(37)32-16-27(35)33-25(30(38)39)14-19-15-31-24-8-4-2-6-21(19)24/h2-13,15,17,25,31H,14,16H2,1H3,(H,32,37)(H,33,35)(H,38,39)/t25-/m0/s1
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5n/an/an/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry


Eur J Med Chem 97: 104-23 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.044
BindingDB Entry DOI: 10.7270/Q2N87CJN
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50174201
PNG
(ARTHROTEC | DICLOFENAC SODIUM | GP 45840 | SOLARAZ...)
Show SMILES [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1
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7n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50174201
PNG
(ARTHROTEC | DICLOFENAC SODIUM | GP 45840 | SOLARAZ...)
Show SMILES [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1
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10n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50089655
PNG
(CHEMBL3576976)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1cc(C(=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2ccccc12
Show InChI InChI=1S/C28H27N5O9S/c1-16-6-8-18(9-7-16)43(41,42)33-14-20(19-4-2-3-5-23(19)33)25(36)27(38)32-22(12-17-13-29-15-30-17)26(37)31-21(28(39)40)10-11-24(34)35/h2-9,13-15,21-22H,10-12H2,1H3,(H,29,30)(H,31,37)(H,32,38)(H,34,35)(H,39,40)/t21-,22-/m0/s1
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12n/an/an/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry


Eur J Med Chem 97: 104-23 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.044
BindingDB Entry DOI: 10.7270/Q2N87CJN
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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13n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50174201
PNG
(ARTHROTEC | DICLOFENAC SODIUM | GP 45840 | SOLARAZ...)
Show SMILES [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1
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20n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50174201
PNG
(ARTHROTEC | DICLOFENAC SODIUM | GP 45840 | SOLARAZ...)
Show SMILES [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1
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38n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM85243
PNG
(2-VALERYLOXYBENZOIC ACID | CAS_64206-54-8 | valery...)
Show SMILES CCCCC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C12H14O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
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40n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


BindingDB Entry DOI: 10.7270/Q2F18X97
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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42n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50022271
PNG
(2-(3-Benzoylphenyl)propionic acid | 2-(3-benzoylph...)
Show SMILES CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
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47n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
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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48n/an/an/an/an/an/an/an/a



University of Maryland Hospital

Curated by PDSP Ki Database




Am Heart J 146: 591-604 (2003)


Article DOI: 10.1016/S0002-8703(03)00398-3
BindingDB Entry DOI: 10.7270/Q20G3HRN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50174201
PNG
(ARTHROTEC | DICLOFENAC SODIUM | GP 45840 | SOLARAZ...)
Show SMILES [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1
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50n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50174201
PNG
(ARTHROTEC | DICLOFENAC SODIUM | GP 45840 | SOLARAZ...)
Show SMILES [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1
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50n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 290: 551-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S18110
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(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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52n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM85511
PNG
(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
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75n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50174201
PNG
(ARTHROTEC | DICLOFENAC SODIUM | GP 45840 | SOLARAZ...)
Show SMILES [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1
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75n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50074922
PNG
((+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid |...)
Show SMILES CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
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75n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50331888
PNG
(5-Chloro-2-oxo-3-(thiophene-2-carbonyl)-2,3-dihydr...)
Show SMILES NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc12
Show InChI InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,19H,(H2,16,20)
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81n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM85511
PNG
(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
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86n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50097346
PNG
((+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid ...)
Show SMILES CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21
Show InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)
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87n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50027952
PNG
(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acet...)
Show SMILES Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
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96n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50089651
PNG
(CHEMBL3576979)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1cc(C(=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(O)=O)c2ccccc12
Show InChI InChI=1S/C30H26N4O7S/c1-18-10-12-20(13-11-18)42(40,41)34-17-23(22-7-3-5-9-26(22)34)28(37)30(39)33-25(29(38)32-16-27(35)36)14-19-15-31-24-8-4-2-6-21(19)24/h2-13,15,17,25,31H,14,16H2,1H3,(H,32,38)(H,33,39)(H,35,36)/t25-/m0/s1
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109n/an/an/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry


Eur J Med Chem 97: 104-23 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.044
BindingDB Entry DOI: 10.7270/Q2N87CJN
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50022271
PNG
(2-(3-Benzoylphenyl)propionic acid | 2-(3-benzoylph...)
Show SMILES CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
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110n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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120n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50074933
PNG
(2-biphenyl-4-yl-propionic acid | CHEMBL317434 | al...)
Show SMILES CC(C(O)=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
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130n/an/an/an/an/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity of compound towards prostaglandin G/H synthase 1 was evaluated


Bioorg Med Chem Lett 14: 667-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.034
BindingDB Entry DOI: 10.7270/Q2N29WC9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(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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130n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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130n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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140n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50174201
PNG
(ARTHROTEC | DICLOFENAC SODIUM | GP 45840 | SOLARAZ...)
Show SMILES [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1
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150n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50174201
PNG
(ARTHROTEC | DICLOFENAC SODIUM | GP 45840 | SOLARAZ...)
Show SMILES [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1
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150n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 290: 551-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S18110
More data for this
Ligand-Target Pair
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