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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin G/H synthase 2' and Ligand = 'BDBM50072064'   
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))
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))
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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1.10E+3n/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)


BindingDB Entry DOI: 10.7270/Q2QR4VPJ
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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4.10E+3n/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)


BindingDB Entry DOI: 10.7270/Q2QR4VPJ
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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5.00E+3n/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)


BindingDB Entry DOI: 10.7270/Q2QR4VPJ
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 70n/an/an/an/an/an/a


TBA



Citation and Details
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 81n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 8: 2777-82 (1999)


BindingDB Entry DOI: 10.7270/Q2FX78M0
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 81n/an/an/an/an/an/a



The M.S University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human COX-2 transfected in CHO cells using arachidonic acid as substrate


Eur J Med Chem 162: 1-17 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.054
BindingDB Entry DOI: 10.7270/Q2FX7DSW
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 347n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cyclooxygenase-2 expressed in COS cells


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


Article DOI: 10.1016/j.bmcl.2004.07.089
BindingDB Entry DOI: 10.7270/Q2RJ4HZ7
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 347n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


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


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
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))
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 554n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of lipopolysaccharide-stimulated PGE2 production after 24 hrs by enzyme immunoassay


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


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
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))
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


(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 810n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
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 810n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood


J Med Chem 47: 3874-86 (2004)


Article DOI: 10.1021/jm049882t
BindingDB Entry DOI: 10.7270/Q2HM57WX
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 810n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3209-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.052
BindingDB Entry DOI: 10.7270/Q2P84BHZ
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 1.10E+3n/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 ...


Eur J Med Chem 151: 520-532 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.007
BindingDB Entry DOI: 10.7270/Q2HT2RXH
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 1.10E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Prostaglandin G/H synthase 2 in human whole blood assay


Bioorg Med Chem Lett 11: 1059-62 (2001)


BindingDB Entry DOI: 10.7270/Q25Q4VC6
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 1.10E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB


Bioorg Med Chem Lett 8: 2777-82 (1999)


BindingDB Entry DOI: 10.7270/Q2FX78M0
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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Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Prostaglandin G/H synthase 2 (COX-2) in human whole blood


J Med Chem 48: 3930-4 (2005)


Article DOI: 10.1021/jm0582064
BindingDB Entry DOI: 10.7270/Q28C9VSZ
More data for this
Ligand-Target Pair