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Compile Data Set for Download or QSAR

Found 107 hits Enz. Inhib. hit(s) with all data for entry = 50013515   
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 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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0.470n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566910
PNG
(CHEMBL4870569)
Show SMILES CCCCOc1nc(OCC2(O)CCC2)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566912
PNG
(CHEMBL4859571)
Show SMILES CC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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12n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566901
PNG
(CHEMBL4865464)
Show SMILES CCCCOc1nc(OCC(C)(C)O)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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12n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566913
PNG
(CHEMBL4857474)
Show SMILES CCCCOc1nc(OCC(C)(C)O)c(cc1CO)-c1ccc(cn1)S(N)(=O)=O
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19n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566911
PNG
(CHEMBL4868446)
Show SMILES CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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32n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50072064
PNG
(5-Chloro-3-(4-methanesulfonyl-phenyl)-6''-methyl-[...)
Show SMILES Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
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69n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566900
PNG
(CHEMBL4862802)
Show SMILES CCCOc1nc(OCC(C)(C)O)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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114n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50566911
PNG
(CHEMBL4868446)
Show SMILES CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tract tumor Apc-min assessed as chemopreventive effect by measuring red...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50566912
PNG
(CHEMBL4859571)
Show SMILES CC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tract tumor Apc-min assessed as chemopreventive effect by measuring red...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 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 3.20n/an/an/an/an/an/a


TBA

Assay Description
In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tract tumor Apc-min assessed as chemopreventive effect by measuring red...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 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 3.20n/an/an/an/an/an/a


TBA

Assay Description
In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tract tumor Apc-min assessed as chemopreventive effect by measuring red...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/a 28n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins follo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50566900
PNG
(CHEMBL4862802)
Show SMILES CCCOc1nc(OCC(C)(C)O)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a 35n/an/an/an/an/an/a


TBA

Assay Description
In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tract tumor Apc-min assessed as chemopreventive effect by measuring red...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566907
PNG
(CHEMBL4851236)
Show SMILES CCCCOc1nc(OCC2COC2)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a 36n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566910
PNG
(CHEMBL4870569)
Show SMILES CCCCOc1nc(OCC2(O)CCC2)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a 37n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566901
PNG
(CHEMBL4865464)
Show SMILES CCCCOc1nc(OCC(C)(C)O)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a 47n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566906
PNG
(CHEMBL4867038)
Show SMILES CCCCOc1nc(-c2ccc(F)cc2)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a 49n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
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/a 57n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566912
PNG
(CHEMBL4859571)
Show SMILES CC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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n/an/a 78n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566910
PNG
(CHEMBL4870569)
Show SMILES CCCCOc1nc(OCC2(O)CCC2)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a 120n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins follo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566911
PNG
(CHEMBL4868446)
Show SMILES CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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n/an/a 130n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50566911
PNG
(CHEMBL4868446)
Show SMILES CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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n/an/a 130n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566910
PNG
(CHEMBL4870569)
Show SMILES CCCCOc1nc(OCC2(O)CCC2)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a 146n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 in human whole blood assessed as reduction in LPS stimulated PGE2 production incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50566912
PNG
(CHEMBL4859571)
Show SMILES CC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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Article
PubMed
n/an/a 160n/an/an/an/an/an/a


TBA

Assay Description
In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tract tumor Apc-min assessed as chemopreventive effect by measuring red...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566909
PNG
(CHEMBL4873184)
Show SMILES CCCCOc1nc(OCC2(C)COC2)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a 210n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566901
PNG
(CHEMBL4865464)
Show SMILES CCCCOc1nc(OCC(C)(C)O)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a 226n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins follo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566913
PNG
(CHEMBL4857474)
Show SMILES CCCCOc1nc(OCC(C)(C)O)c(cc1CO)-c1ccc(cn1)S(N)(=O)=O
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n/an/a 230n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566912
PNG
(CHEMBL4859571)
Show SMILES CC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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n/an/a 345n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 in human whole blood assessed as reduction in LPS stimulated PGE2 production incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566901
PNG
(CHEMBL4865464)
Show SMILES CCCCOc1nc(OCC(C)(C)O)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a 346n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 in human whole blood assessed as reduction in LPS stimulated PGE2 production incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566912
PNG
(CHEMBL4859571)
Show SMILES CC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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n/an/a 360n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins follo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078590
PNG
(1-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-...)
Show SMILES CC(C)(O)COc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H18F3NO4S/c1-16(2,22)10-25-15-14(8-12(9-21-15)17(18,19)20)11-4-6-13(7-5-11)26(3,23)24/h4-9,22H,10H2,1-3H3
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n/an/a 390n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins follo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 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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n/an/a 410n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50072064
PNG
(5-Chloro-3-(4-methanesulfonyl-phenyl)-6''-methyl-[...)
Show SMILES Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
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n/an/a 430n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins follo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
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/a 440n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 in human whole blood assessed as reduction in LPS stimulated PGE2 production incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566913
PNG
(CHEMBL4857474)
Show SMILES CCCCOc1nc(OCC(C)(C)O)c(cc1CO)-c1ccc(cn1)S(N)(=O)=O
PDB
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n/an/a 450n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins follo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566911
PNG
(CHEMBL4868446)
Show SMILES CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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n/an/a 500n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins follo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50566906
PNG
(CHEMBL4867038)
Show SMILES CCCCOc1nc(-c2ccc(F)cc2)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
PDB

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n/an/a 511n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566905
PNG
(CHEMBL4877517)
Show SMILES CCCCOc1nc(OCC(C)(C)O)c(cc1COCCO)-c1ccc(cc1)S(C)(=O)=O
PDB
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n/an/a 540n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50072064
PNG
(5-Chloro-3-(4-methanesulfonyl-phenyl)-6''-methyl-[...)
Show SMILES Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
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n/an/a 560n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566900
PNG
(CHEMBL4862802)
Show SMILES CCCOc1nc(OCC(C)(C)O)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a>600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50072064
PNG
(5-Chloro-3-(4-methanesulfonyl-phenyl)-6''-methyl-[...)
Show SMILES Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
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n/an/a 611n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 in human whole blood assessed as reduction in LPS stimulated PGE2 production incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50566911
PNG
(CHEMBL4868446)
Show SMILES CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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n/an/a 742n/an/an/an/an/an/a


TBA

Assay Description
In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tract tumor Apc-min assessed as chemopreventive effect by measuring red...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566900
PNG
(CHEMBL4862802)
Show SMILES CCCOc1nc(OCC(C)(C)O)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
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n/an/a 840n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins follo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566911
PNG
(CHEMBL4868446)
Show SMILES CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(cc1)S(C)(=O)=O
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n/an/a 877n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 in human whole blood assessed as reduction in LPS stimulated PGE2 production incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566896
PNG
(CHEMBL4848190)
Show SMILES CCc1cnc(OCC(C)(C)O)c(c1)-c1ccc(cc1)S(C)(=O)=O
PDB
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n/an/a 950n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566904
PNG
(CHEMBL4856126)
Show SMILES CCCCOc1nc(OCC(C)(C)O)c(cc1C(C)(C)O)-c1ccc(cc1)S(C)(=O)=O
PDB
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n/an/a 1.21E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566908
PNG
(CHEMBL4879174)
Show SMILES CCCCOc1nc(OCC2(O)COC2)c(cc1CO)-c1ccc(cc1)S(C)(=O)=O
PDB
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n/an/a 1.32E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078590
PNG
(1-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-...)
Show SMILES CC(C)(O)COc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H18F3NO4S/c1-16(2,22)10-25-15-14(8-12(9-21-15)17(18,19)20)11-4-6-13(7-5-11)26(3,23)24/h4-9,22H,10H2,1-3H3
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n/an/a 1.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50566895
PNG
(CHEMBL4866615)
Show SMILES Cc1cnc(OCC(C)(C)O)c(c1)-c1ccc(cc1)S(C)(=O)=O
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.89E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate prein...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00890
BindingDB Entry DOI: 10.7270/Q24B352D
More data for this
Ligand-Target Pair
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