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Compile Data Set for Download or QSAR

Found 20 hits of kd for UniProtKB: P35354   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin G/H synthase 2


(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 |r|
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
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50514417
PNG
(CHEMBL4540374)
Show SMILES Cc1cnc(Cn2cc(nn2)-c2onc(c2-c2ccc(cc2)S(N)(=O)=O)-c2ccccc2)c(C)c1[18F]
Show InChI InChI=1S/C25H21FN6O3S/c1-15-12-28-20(16(2)23(15)26)13-32-14-21(29-31-32)25-22(17-8-10-19(11-9-17)36(27,33)34)24(30-35-25)18-6-4-3-5-7-18/h3-12,14H,13H2,1-2H3,(H2,27,33,34)
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n/an/an/a 10n/an/an/an/an/a



Univ. Lille

Curated by ChEMBL


Assay Description
Binding affinity to human COX2


J Med Chem 63: 3817-3833 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01183
BindingDB Entry DOI: 10.7270/Q2NZ8C0R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50486822
PNG
(CHEBI:76249 | Miroprofen)
Show SMILES CC(C(O)=O)c1ccc(cc1)-c1cn2ccccc2n1
Show InChI InChI=1S/C16H14N2O2/c1-11(16(19)20)12-5-7-13(8-6-12)14-10-18-9-3-2-4-15(18)17-14/h2-11H,1H3,(H,19,20)
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n/an/an/a 48n/an/an/an/an/a


TBA

Assay Description
Binding affinity to COX2 (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-011-9870-3
BindingDB Entry DOI: 10.7270/Q2GM8B61
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50486825
PNG
(CHEMBL2235865)
Show SMILES OC(=O)c1nc2ccccn2c1[N+]([O-])=O
Show InChI InChI=1S/C8H5N3O4/c12-8(13)6-7(11(14)15)10-4-2-1-3-5(10)9-6/h1-4H,(H,12,13)
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n/an/an/a 50n/an/an/an/an/a


TBA

Assay Description
Binding affinity to COX2 (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-011-9870-3
BindingDB Entry DOI: 10.7270/Q2GM8B61
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 2


(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 92n/an/an/an/an/a


TBA

Assay Description
Binding affinity to COX2 (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-011-9870-3
BindingDB Entry DOI: 10.7270/Q2GM8B61
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50486824
PNG
(CHEMBL2235864)
Show SMILES CCOC(=O)c1nc2ccccn2c1[N+]([O-])=O
Show InChI InChI=1S/C10H9N3O4/c1-2-17-10(14)8-9(13(15)16)12-6-4-3-5-7(12)11-8/h3-6H,2H2,1H3
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n/an/an/a 227n/an/an/an/an/a


TBA

Assay Description
Binding affinity to COX2 (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-011-9870-3
BindingDB Entry DOI: 10.7270/Q2GM8B61
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50486823
PNG
(CHEMBL2235866)
Show SMILES Nc1c(nc2ccccn12)C(O)=O
Show InChI InChI=1S/C8H7N3O2/c9-7-6(8(12)13)10-5-3-1-2-4-11(5)7/h1-4H,9H2,(H,12,13)
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n/an/an/a 448n/an/an/an/an/a


TBA

Assay Description
Binding affinity to COX2 (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-011-9870-3
BindingDB Entry DOI: 10.7270/Q2GM8B61
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50427217
PNG
(CHEMBL2324850)
Show SMILES OC(=O)c1cn2ccccc2n1
Show InChI InChI=1S/C8H6N2O2/c11-8(12)6-5-10-4-2-1-3-7(10)9-6/h1-5H,(H,11,12)
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n/an/an/a 652n/an/an/an/an/a


TBA

Assay Description
Binding affinity to COX2 (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-011-9870-3
BindingDB Entry DOI: 10.7270/Q2GM8B61
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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)
Prostaglandin G/H synthase 2


(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)
Prostaglandin G/H synthase 2


(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
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3D Structure (crystal)