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Compile Data Set for Download or QSAR

Found 7319 hits of ic50 data for polymerid = 2262,2300,2321,50000123,50001226,50001227,50001411,50002550,50002683   
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))
BDBM50272095
PNG
(4-(3-(4-methoxyphenyl)-1H-indol-2-yl)benzenesulfon...)
Show SMILES COc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H18N2O3S/c1-26-16-10-6-14(7-11-16)20-18-4-2-3-5-19(18)23-21(20)15-8-12-17(13-9-15)27(22,24)25/h2-13,23H,1H3,(H2,22,24,25)
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n/an/a 0.00600n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272095
PNG
(4-(3-(4-methoxyphenyl)-1H-indol-2-yl)benzenesulfon...)
Show SMILES COc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H18N2O3S/c1-26-16-10-6-14(7-11-16)20-18-4-2-3-5-19(18)23-21(20)15-8-12-17(13-9-15)27(22,24)25/h2-13,23H,1H3,(H2,22,24,25)
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n/an/a 0.00600n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272129
PNG
(4-(5-methyl-3-phenyl-1H-indol-2-yl)benzenesulfonam...)
Show SMILES Cc1ccc2[nH]c(c(-c3ccccc3)c2c1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H18N2O2S/c1-14-7-12-19-18(13-14)20(15-5-3-2-4-6-15)21(23-19)16-8-10-17(11-9-16)26(22,24)25/h2-13,23H,1H3,(H2,22,24,25)
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n/an/a 0.0200n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272131
PNG
(3-(4-fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-1H...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccc(F)cc1
Show InChI InChI=1S/C21H16FNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3
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n/an/a 0.0200n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272096
PNG
(3-(4-methoxyphenyl)-2-(4-(methylsulfonyl)phenyl)-1...)
Show SMILES COc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H19NO3S/c1-26-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)23-22(21)16-9-13-18(14-10-16)27(2,24)25/h3-14,23H,1-2H3
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n/an/a 0.0200n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272125
PNG
(4-(3-p-tolyl-1H-indol-2-yl)benzenesulfonamide | CH...)
Show SMILES Cc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H18N2O2S/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)23-21(20)16-10-12-17(13-11-16)26(22,24)25/h2-13,23H,1H3,(H2,22,24,25)
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n/an/a 0.0700n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50094539
PNG
(3,5-Bis-(4-fluoro-phenyl)-4-aza-tricyclo[5.2.1.0*2...)
Show SMILES Fc1ccc(cc1)-c1[nH]c(c2C3CCC(C3)c12)-c1ccc(F)cc1
Show InChI InChI=1S/C21H17F2N/c22-16-7-3-12(4-8-16)20-18-14-1-2-15(11-14)19(18)21(24-20)13-5-9-17(23)10-6-13/h3-10,14-15,24H,1-2,11H2
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n/an/a 0.0800n/an/an/an/an/an/a



Institut de Recherche Servier

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition against Prostaglandin G/H synthase 2 in human blood (95% confidence limits)


J Med Chem 43: 4582-93 (2001)


BindingDB Entry DOI: 10.7270/Q23B60T1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272126
PNG
(2-(4-(methylsulfonyl)phenyl)-3-p-tolyl-1H-indole |...)
Show SMILES Cc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H19NO2S/c1-15-7-9-16(10-8-15)21-19-5-3-4-6-20(19)23-22(21)17-11-13-18(14-12-17)26(2,24)25/h3-14,23H,1-2H3
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n/an/a 0.0900n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272105
PNG
(4-(3-phenyl-1H-indol-2-yl)benzenesulfonamide | CHE...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccccc1
Show InChI InChI=1S/C20H16N2O2S/c21-25(23,24)16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)22-20/h1-13,22H,(H2,21,23,24)
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n/an/a 0.0900n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50094551
PNG
(3,5-Bis-(4-fluoro-phenyl)-4-aza-tricyclo[5.2.2.0*2...)
Show SMILES Fc1ccc(cc1)-c1[nH]c(c2C3CCC(CC3)c12)-c1ccc(F)cc1 |(21.01,-36.41,;22.48,-35.94,;22.8,-34.43,;24.27,-33.96,;25.41,-35,;25.09,-36.5,;23.63,-36.98,;26.88,-34.53,;28.12,-35.45,;29.38,-34.55,;28.9,-33.08,;29.67,-31.77,;28.93,-30.43,;27.39,-30.42,;26.61,-31.74,;27.93,-30.96,;28.33,-32.53,;27.36,-33.07,;30.84,-35.03,;31.15,-36.54,;32.61,-37.02,;33.76,-36,;35.23,-36.48,;33.44,-34.48,;31.98,-34,)|
Show InChI InChI=1S/C22H19F2N/c23-17-9-5-15(6-10-17)21-19-13-1-2-14(4-3-13)20(19)22(25-21)16-7-11-18(24)12-8-16/h5-14,25H,1-4H2
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n/an/a 0.120n/an/an/an/an/an/a



Institut de Recherche Servier

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition against Prostaglandin G/H synthase 2 in human blood (95% confidence limits)


J Med Chem 43: 4582-93 (2001)


BindingDB Entry DOI: 10.7270/Q23B60T1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272110
PNG
(4-(5-chloro-3-phenyl-1H-indol-2-yl)benzenesulfonam...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
Show InChI InChI=1S/C20H15ClN2O2S/c21-15-8-11-18-17(12-15)19(13-4-2-1-3-5-13)20(23-18)14-6-9-16(10-7-14)26(22,24)25/h1-12,23H,(H2,22,24,25)
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n/an/a 0.140n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272097
PNG
(3-(3,4-dimethylphenyl)-2-(4-(methylsulfonyl)phenyl...)
Show SMILES Cc1ccc(cc1C)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H21NO2S/c1-15-8-9-18(14-16(15)2)22-20-6-4-5-7-21(20)24-23(22)17-10-12-19(13-11-17)27(3,25)26/h4-14,24H,1-3H3
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n/an/a 0.170n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272128
PNG
(CHEMBL500943 | N-(4-(3-phenyl-1H-indol-2-yl)phenyl...)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccccc1
Show InChI InChI=1S/C22H18N2O3S/c1-15(25)24-28(26,27)18-13-11-17(12-14-18)22-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)23-22/h2-14,23H,1H3,(H,24,25)
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n/an/a 0.180n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM315131
PNG
((2R/S)-3-[3-({(2R/S)-2-[4-(5-Chloropyridin-3-yl)ph...)
Show SMILES CC(Cc1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C)C(O)=O
Show InChI InChI=1S/C29H31ClN2O3/c1-18(29(34)35)14-23-8-5-9-26(19(23)2)32-28(33)27(21-6-3-4-7-21)22-12-10-20(11-13-22)24-15-25(30)17-31-16-24/h5,8-13,15-18,21,27H,3-4,6-7,14H2,1-2H3,(H,32,33)(H,34,35)
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US Patent
n/an/a 0.188n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...


US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50365267
PNG
(CHEMBL1958349)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)Oc1ccc(CCO)cc1
Show InChI InChI=1S/C21H26O3/c1-15(2)14-18-4-8-19(9-5-18)16(3)21(23)24-20-10-6-17(7-11-20)12-13-22/h4-11,15-16,22H,12-14H2,1-3H3
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n/an/a 0.200n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 55: 688-96 (2012)


Article DOI: 10.1021/jm200973j
BindingDB Entry DOI: 10.7270/Q2HM58Z7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50297677
PNG
(CHEMBL551829 | N-benzyl-4-(4-(methylsulfonyl)pheny...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H16F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)16-11-17(19(20,21)22)25-18(24-16)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,24,25)
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n/an/a 0.25n/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))
BDBM50297675
PNG
(CHEMBL551148 | N-(4-fluorobenzyl)-4-(4-(methylsulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
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n/an/a 0.280n/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))
BDBM50272130
PNG
(5-methyl-2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-...)
Show SMILES Cc1ccc2[nH]c(c(-c3ccccc3)c2c1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H19NO2S/c1-15-8-13-20-19(14-15)21(16-6-4-3-5-7-16)22(23-20)17-9-11-18(12-10-17)26(2,24)25/h3-14,23H,1-2H3
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n/an/a 0.280n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50373567
PNG
(CHEMBL271173)
Show SMILES CCOc1cc(NCc2cccs2)nc(n1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H19N3O3S2/c1-3-24-17-11-16(19-12-14-5-4-10-25-14)20-18(21-17)13-6-8-15(9-7-13)26(2,22)23/h4-11H,3,12H2,1-2H3,(H,19,20,21)
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n/an/a 0.300n/an/an/an/an/an/a



Faes Farma S.A.

Curated by ChEMBL


Assay Description
Inhibition of human COX2 in human whole blood


Bioorg Med Chem 16: 2183-99 (2008)


Article DOI: 10.1016/j.bmc.2007.11.079
BindingDB Entry DOI: 10.7270/Q2GX4CDQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50100403
PNG
(CHEMBL423296 | {3-[4-(4-Bromo-phenyl)-thiazol-2-yl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(Cc3nc(cs3)-c3ccc(Br)cc3)c2c1
Show InChI InChI=1S/C27H20BrClN2O2S/c1-16-22(14-26-30-24(15-34-26)17-3-7-19(28)8-4-17)23-13-21(33-2)11-12-25(23)31(16)27(32)18-5-9-20(29)10-6-18/h3-13,15H,14H2,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Prostaglandin G/H synthase 2 cloned and expressed in baculovirus (Sf9)


Bioorg Med Chem Lett 11: 1325-8 (2001)


BindingDB Entry DOI: 10.7270/Q2PG1R1K
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272111
PNG
(5-chloro-2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
Show InChI InChI=1S/C21H16ClNO2S/c1-26(24,25)17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-13-16(22)9-12-19(18)23-21/h2-13,23H,1H3
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n/an/a 0.360n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272124
PNG
(3-(4-bromophenyl)-2-(4-(methylsulfonyl)phenyl)-1H-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccc(Br)cc1
Show InChI InChI=1S/C21H16BrNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3
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n/an/a 0.370n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50373588
PNG
(CHEMBL270293)
Show SMILES COc1cc(NCc2cccs2)nc(n1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C17H17N3O3S2/c1-23-16-10-15(18-11-13-4-3-9-24-13)19-17(20-16)12-5-7-14(8-6-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19,20)
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n/an/a 0.400n/an/an/an/an/an/a



Faes Farma S.A.

Curated by ChEMBL


Assay Description
Inhibition of human COX2 in human whole blood


Bioorg Med Chem 16: 2183-99 (2008)


Article DOI: 10.1016/j.bmc.2007.11.079
BindingDB Entry DOI: 10.7270/Q2GX4CDQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50153990
PNG
(4-[2-(4-Ethoxy-phenyl)-pyrazolo[1,5-b]pyridazin-3-...)
Show SMILES CCOc1ccc(cc1)-c1nn2ncccc2c1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H18N4O3S/c1-2-27-16-9-5-15(6-10-16)20-19(18-4-3-13-22-24(18)23-20)14-7-11-17(12-8-14)28(21,25)26/h3-13H,2H2,1H3,(H2,21,25,26)
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n/an/a 0.440n/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))
BDBM50057527
PNG
(4-(5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 0.450n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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 |t:12|
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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n/an/a 0.490n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114597
BindingDB Entry DOI: 10.7270/Q2VD73F7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50029613
PNG
(1-Methoxy-4-(2-(4-(methanesulfonyl)phenyl)cyclopen...)
Show SMILES COc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(C)(=O)=O |t:9|
Show InChI InChI=1S/C19H20O3S/c1-22-16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)23(2,20)21/h6-13H,3-5H2,1-2H3
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n/an/a 0.5n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).


J Med Chem 38: 4570-8 (1995)


BindingDB Entry DOI: 10.7270/Q23N22D2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50297669
PNG
(CHEMBL561891 | N-cyclohexyl-4-(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NC2CCCCC2)n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N3O2S/c1-27(25,26)14-9-7-12(8-10-14)15-11-16(18(19,20)21)24-17(23-15)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,23,24)
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS 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))
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 0.520n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272090
PNG
(4-(5-chloro-3-(4-chlorophenyl)-1H-indol-2-yl)benze...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H14Cl2N2O2S/c21-14-5-1-12(2-6-14)19-17-11-15(22)7-10-18(17)24-20(19)13-3-8-16(9-4-13)27(23,25)26/h1-11,24H,(H2,23,25,26)
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n/an/a 0.540n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50272106
PNG
(2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-indole | ...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccccc1
Show InChI InChI=1S/C21H17NO2S/c1-25(23,24)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)22-21/h2-14,22H,1H3
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n/an/a 0.600n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50610906
PNG
(CHEMBL5267320)
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n/an/a 0.650n/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))
BDBM50610905
PNG
(CHEMBL5267685)
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n/an/a 0.700n/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))
BDBM50610907
PNG
(CHEMBL5270325)
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n/an/a 0.740n/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))
BDBM50272092
PNG
(5-chloro-3-(3-chlorophenyl)-2-(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1cccc(Cl)c1
Show InChI InChI=1S/C21H15Cl2NO2S/c1-27(25,26)17-8-5-13(6-9-17)21-20(14-3-2-4-15(22)11-14)18-12-16(23)7-10-19(18)24-21/h2-12,24H,1H3
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n/an/a 0.800n/an/an/an/an/an/a



Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Eur J Med Chem 43: 1297-303 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.022
BindingDB Entry DOI: 10.7270/Q2CC10F1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50407503
PNG
(CHEMBL5274847)
Show SMILES CCCCCCc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C20H24N4S/c1-2-3-4-5-7-14-10-12-15(13-11-14)25-17-9-6-8-16-18(17)19(21)24-20(22)23-16/h6,8-13H,2-5,7H2,1H3,(H4,21,22,23,24)
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyrami...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049042
PNG
(4-[6-(4-Trifluoromethyl-phenyl)-spiro[2.4]hept-5-e...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(cc1)C(F)(F)F |t:11|
Show InChI InChI=1S/C20H18F3NO2S/c21-20(22,23)15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)27(24,25)26/h1-8H,9-12H2,(H2,24,25,26)
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n/an/a 1n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against prostaglandin G/H synthase 2 (COX-2).


J Med Chem 39: 253-66 (1996)


Article DOI: 10.1021/jm950664x
BindingDB Entry DOI: 10.7270/Q2XG9Q6M
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049011
PNG
(4-[6-(3,4-Dichloro-phenyl)-spiro[2.4]hept-5-en-5-y...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)c(Cl)c1 |t:11|
Show InChI InChI=1S/C19H17Cl2NO2S/c20-17-6-3-13(9-18(17)21)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)25(22,23)24/h1-6,9H,7-8,10-11H2,(H2,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against prostaglandin G/H synthase 2 (COX-2).


J Med Chem 39: 253-66 (1996)


Article DOI: 10.1021/jm950664x
BindingDB Entry DOI: 10.7270/Q2XG9Q6M
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50580628
PNG
(CHEMBL5089355)
Show SMILES [#8]-[#6@H](-[#6]-[#8]-c1cc(-[#8])c2c(c1)oc(cc2=O)-c1ccccc1)-[#6]-n1cc(\[#6]=[#6]-2\[#6](=O)-[#7]-[#6](=O)-[#7]-[#6]-2=O)c2ccccc12 |r|
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EI...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00880
BindingDB Entry DOI: 10.7270/Q2JH3R2W
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049038
PNG
(5-(4-Chloro-phenyl)-6-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)cc1 |t:11|
Show InChI InChI=1S/C20H19ClO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3
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Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against prostaglandin G/H synthase 2 (COX-2).


J Med Chem 39: 253-66 (1996)


Article DOI: 10.1021/jm950664x
BindingDB Entry DOI: 10.7270/Q2XG9Q6M
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50601851
PNG
(CHEMBL5200454)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(O[11CH3])nc(NCc2cccs2)n1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50100395
PNG
(CHEMBL28155 | [3-(4-Benzo[b]thiophen-3-yl-thiazol-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(Cc3nc(cs3)-c3csc4ccccc34)c2c1
Show InChI InChI=1S/C29H21ClN2O2S2/c1-17-22(14-28-31-25(16-36-28)24-15-35-27-6-4-3-5-21(24)27)23-13-20(34-2)11-12-26(23)32(17)29(33)18-7-9-19(30)10-8-18/h3-13,15-16H,14H2,1-2H3
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Prostaglandin G/H synthase 2 cloned and expressed in baculovirus (Sf9)


Bioorg Med Chem Lett 11: 1325-8 (2001)


BindingDB Entry DOI: 10.7270/Q2PG1R1K
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049014
PNG
(4-[6-(4-Chloro-phenyl)-spiro[2.4]hept-5-en-5-yl]-b...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)cc1 |t:11|
Show InChI InChI=1S/C19H18ClNO2S/c20-15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)24(21,22)23/h1-8H,9-12H2,(H2,21,22,23)
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Universit£ de Lille 2

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2


J Med Chem 44: 3223-30 (2001)


BindingDB Entry DOI: 10.7270/Q2736S4D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049025
PNG
(4-[6-(4-Methoxy-phenyl)-spiro[2.4]hept-5-en-5-yl]-...)
Show SMILES COc1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(cc1)S(N)(=O)=O |t:9|
Show InChI InChI=1S/C20H21NO3S/c1-24-16-6-2-14(3-7-16)18-12-20(10-11-20)13-19(18)15-4-8-17(9-5-15)25(21,22)23/h2-9H,10-13H2,1H3,(H2,21,22,23)
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Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against prostaglandin G/H synthase 2 (COX-2).


J Med Chem 39: 253-66 (1996)


Article DOI: 10.1021/jm950664x
BindingDB Entry DOI: 10.7270/Q2XG9Q6M
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049025
PNG
(4-[6-(4-Methoxy-phenyl)-spiro[2.4]hept-5-en-5-yl]-...)
Show SMILES COc1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(cc1)S(N)(=O)=O |t:9|
Show InChI InChI=1S/C20H21NO3S/c1-24-16-6-2-14(3-7-16)18-12-20(10-11-20)13-19(18)15-4-8-17(9-5-15)25(21,22)23/h2-9H,10-13H2,1H3,(H2,21,22,23)
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Universit£ de Lille 2

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2


J Med Chem 44: 3223-30 (2001)


BindingDB Entry DOI: 10.7270/Q2736S4D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049038
PNG
(5-(4-Chloro-phenyl)-6-(4-methanesulfonyl-phenyl)-s...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)cc1 |t:11|
Show InChI InChI=1S/C20H19ClO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3
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Universit£ de Lille 2

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2


J Med Chem 44: 3223-30 (2001)


BindingDB Entry DOI: 10.7270/Q2736S4D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049011
PNG
(4-[6-(3,4-Dichloro-phenyl)-spiro[2.4]hept-5-en-5-y...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)c(Cl)c1 |t:11|
Show InChI InChI=1S/C19H17Cl2NO2S/c20-17-6-3-13(9-18(17)21)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)25(22,23)24/h1-6,9H,7-8,10-11H2,(H2,22,23,24)
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Universit£ de Lille 2

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2


J Med Chem 44: 3223-30 (2001)


BindingDB Entry DOI: 10.7270/Q2736S4D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50049014
PNG
(4-[6-(4-Chloro-phenyl)-spiro[2.4]hept-5-en-5-yl]-b...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=C(CC2(CC2)C1)c1ccc(Cl)cc1 |t:11|
Show InChI InChI=1S/C19H18ClNO2S/c20-15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)24(21,22)23/h1-8H,9-12H2,(H2,21,22,23)
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Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against prostaglandin G/H synthase 2 (COX-2).


J Med Chem 39: 253-66 (1996)


Article DOI: 10.1021/jm950664x
BindingDB Entry DOI: 10.7270/Q2XG9Q6M
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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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Laboratoires Innothera

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 2 using osteosarcomes cells


Bioorg Med Chem Lett 12: 779-82 (2002)


BindingDB Entry DOI: 10.7270/Q20864MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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Laboratoires Innothera

Curated by ChEMBL


Assay Description
The compound was evaluated for prostaglandin E2 inhibition using recombinant Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 12: 779-82 (2002)


BindingDB Entry DOI: 10.7270/Q20864MC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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