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Compile Data Set for Download or QSAR

Found 651 hits with Last Name = 'way' and Initial = 'jm'   
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))		BDBM50408442
PNG
(CHEMBL2112567)
Show SMILES CC(C)(C)c1cc(\C=C2/CCOC2=O)cc2c1OCC2(C)C
Show InChI InChI=1S/C19H24O3/c1-18(2,3)14-9-12(8-13-6-7-21-17(13)20)10-15-16(14)22-11-19(15,4)5/h8-10H,6-7,11H2,1-5H3/b13-8+
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n/an/a 3.5n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)

J Med Chem 41: 3515-29 (1998)


Article DOI: 10.1021/jm9802416
BindingDB Entry DOI: 10.7270/Q2V98763
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28674
PNG
(2-({3-[(2-carboxy-4-chlorophenyl)carbamoyl]benzene...)
Show SMILES OC(=O)c1cc(Cl)ccc1NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2C(O)=O
Show InChI InChI=1S/C24H19ClN2O7S/c25-16-7-8-21(20(12-16)24(31)32)26-22(28)14-3-1-5-17(11-14)35(33,34)27-10-9-18-15(13-27)4-2-6-19(18)23(29)30/h1-8,11-12H,9-10,13H2,(H,26,28)(H,29,30)(H,31,32)
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n/an/a 4n/a 1.26E+3n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28691
PNG
(5-methyl-2-({3-[(7-methyl-1H-indole-1-)sulfonyl]be...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)n2ccc3cccc(C)c23)c(c1)C(O)=O
Show InChI InChI=1S/C24H20N2O5S/c1-15-9-10-21(20(13-15)24(28)29)25-23(27)18-7-4-8-19(14-18)32(30,31)26-12-11-17-6-3-5-16(2)22(17)26/h3-14H,1-2H3,(H,25,27)(H,28,29)
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n/an/a 4n/a 79n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28661
PNG
(2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)ph...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay

Bioorg Med Chem Lett 21: 2345-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.077
BindingDB Entry DOI: 10.7270/Q2M61MHT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28661
PNG
(2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)ph...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
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n/an/a 5n/a 3n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28670
PNG
(4-bromo-2-{[3-(1,2,3,4-tetrahydroisoquinoline-2-su...)
Show SMILES OC(=O)c1ccc(Br)cc1NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C23H19BrN2O5S/c24-18-8-9-20(23(28)29)21(13-18)25-22(27)16-6-3-7-19(12-16)32(30,31)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13H,10-11,14H2,(H,25,27)(H,28,29)
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n/an/a 5n/a 158n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28669
PNG
(2-{[3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)b...)
Show SMILES OC(=O)c1cc(ccc1NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1)C(F)(F)F
Show InChI InChI=1S/C24H19F3N2O5S/c25-24(26,27)18-8-9-21(20(13-18)23(31)32)28-22(30)16-6-3-7-19(12-16)35(33,34)29-11-10-15-4-1-2-5-17(15)14-29/h1-9,12-13H,10-11,14H2,(H,28,30)(H,31,32)
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n/an/a 5n/a 158n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28682
PNG
(5-methyl-2-({3-[(4-methyl-1H-indole-1-)sulfonyl]be...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)n2ccc3c(C)cccc23)c(c1)C(O)=O
Show InChI InChI=1S/C24H20N2O5S/c1-15-9-10-21(20(13-15)24(28)29)25-23(27)17-6-4-7-18(14-17)32(30,31)26-12-11-19-16(2)5-3-8-22(19)26/h3-14H,1-2H3,(H,25,27)(H,28,29)
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n/an/a 6n/a 20n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28695
PNG
(5-chloro-2-({3-[(4-methoxy-1H-indole-1-)sulfonyl]b...)
Show SMILES COc1cccc2n(ccc12)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O
Show InChI InChI=1S/C23H17ClN2O6S/c1-32-21-7-3-6-20-17(21)10-11-26(20)33(30,31)16-5-2-4-14(12-16)22(27)25-19-9-8-15(24)13-18(19)23(28)29/h2-13H,1H3,(H,25,27)(H,28,29)
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n/an/a 6n/a 158n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50418124
PNG
(CHEMBL1760428)
Show SMILES CCCCN(c1cccc(-c2ccc(cc2)C(F)(F)F)c1Cl)S(=O)(=O)c1ccc(OC(C)C(O)=O)c(C)c1C
Show InChI InChI=1S/C28H29ClF3NO5S/c1-5-6-16-33(39(36,37)25-15-14-24(17(2)18(25)3)38-19(4)27(34)35)23-9-7-8-22(26(23)29)20-10-12-21(13-11-20)28(30,31)32/h7-15,19H,5-6,16H2,1-4H3,(H,34,35)
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay

Bioorg Med Chem Lett 21: 2345-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.077
BindingDB Entry DOI: 10.7270/Q2M61MHT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50063777
PNG
((7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)c1ccccc1
Show InChI InChI=1S/C21H24O2/c1-20(2,3)16-11-15(18(22)14-9-7-6-8-10-14)12-17-19(16)23-13-21(17,4)5/h6-12H,13H2,1-5H3
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n/an/a 7n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.

J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Mus musculus)		BDBM50044874
PNG
(CHEMBL3311302)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C20H17NO3S/c1-14-10-12-15(13-11-14)25(22,23)21-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,20-21H,1H3
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse FFA4 receptor expressed in U2OS cells

Bioorg Med Chem Lett 24: 3100-3 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.012
BindingDB Entry DOI: 10.7270/Q2CC1292
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50418148
PNG
(CHEMBL1760411)
Show SMILES CCCCN(c1cccc(c1Cl)-c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC(C)C(O)=O)c(C)c1C
Show InChI InChI=1S/C27H29Cl2NO5S/c1-5-6-16-30(23-9-7-8-22(26(23)29)20-10-12-21(28)13-11-20)36(33,34)25-15-14-24(17(2)18(25)3)35-19(4)27(31)32/h7-15,19H,5-6,16H2,1-4H3,(H,31,32)
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay

Bioorg Med Chem Lett 21: 2345-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.077
BindingDB Entry DOI: 10.7270/Q2M61MHT
More data for this
Ligand-Target Pair
Free fatty acid receptor 4


(Rattus norvegicus)		BDBM50044874
PNG
(CHEMBL3311302)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C20H17NO3S/c1-14-10-12-15(13-11-14)25(22,23)21-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,20-21H,1H3
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of rat FFA4 receptor expressed in U2OS cells

Bioorg Med Chem Lett 24: 3100-3 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.012
BindingDB Entry DOI: 10.7270/Q2CC1292
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28666
PNG
(5-chloro-2-{[3-(1,2,3,4-tetrahydroisoquinoline-2-s...)
Show SMILES OC(=O)c1cc(Cl)ccc1NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C23H19ClN2O5S/c24-18-8-9-21(20(13-18)23(28)29)25-22(27)16-6-3-7-19(12-16)32(30,31)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13H,10-11,14H2,(H,25,27)(H,28,29)
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n/an/a 8n/a 126n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28667
PNG
(5-bromo-2-{[3-(1,2,3,4-tetrahydroisoquinoline-2-su...)
Show SMILES OC(=O)c1cc(Br)ccc1NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C23H19BrN2O5S/c24-18-8-9-21(20(13-18)23(28)29)25-22(27)16-6-3-7-19(12-16)32(30,31)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13H,10-11,14H2,(H,25,27)(H,28,29)
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n/an/a 8n/a 200n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28688
PNG
(5-methyl-2-({3-[(6-methyl-1H-indole-1-)sulfonyl]be...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)n2ccc3ccc(C)cc23)c(c1)C(O)=O
Show InChI InChI=1S/C24H20N2O5S/c1-15-7-9-21(20(12-15)24(28)29)25-23(27)18-4-3-5-19(14-18)32(30,31)26-11-10-17-8-6-16(2)13-22(17)26/h3-14H,1-2H3,(H,25,27)(H,28,29)
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n/an/a 10n/a 50n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28685
PNG
(5-methyl-2-({3-[(5-methyl-1H-indole-1-)sulfonyl]be...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)n2ccc3cc(C)ccc23)c(c1)C(O)=O
Show InChI InChI=1S/C24H20N2O5S/c1-15-7-9-22-17(12-15)10-11-26(22)32(30,31)19-5-3-4-18(14-19)23(27)25-21-8-6-16(2)13-20(21)24(28)29/h3-14H,1-2H3,(H,25,27)(H,28,29)
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n/an/a 10n/a 32n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28684
PNG
(2-({3-[(4-methoxy-1H-indole-1-)sulfonyl]benzene}am...)
Show SMILES COc1cccc2n(ccc12)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(C)cc1C(O)=O
Show InChI InChI=1S/C24H20N2O6S/c1-15-9-10-20(19(13-15)24(28)29)25-23(27)16-5-3-6-17(14-16)33(30,31)26-12-11-18-21(26)7-4-8-22(18)32-2/h3-14H,1-2H3,(H,25,27)(H,28,29)
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n/an/a 10n/a 40n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28676
PNG
(5-chloro-2-({3-[(6-methoxy-1,2,3,4-tetrahydroisoqu...)
Show SMILES COc1ccc2CN(CCc2c1)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O
Show InChI InChI=1S/C24H21ClN2O6S/c1-33-19-7-5-17-14-27(10-9-15(17)11-19)34(31,32)20-4-2-3-16(12-20)23(28)26-22-8-6-18(25)13-21(22)24(29)30/h2-8,11-13H,9-10,14H2,1H3,(H,26,28)(H,29,30)
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n/an/a 10n/a 794n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28675
PNG
(2-[(3-{[5-(carboxymethoxy)-1,2,3,4-tetrahydroisoqu...)
Show SMILES OC(=O)COc1cccc2CN(CCc12)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O
Show InChI InChI=1S/C25H21ClN2O8S/c26-17-7-8-21(20(12-17)25(32)33)27-24(31)15-3-1-5-18(11-15)37(34,35)28-10-9-19-16(13-28)4-2-6-22(19)36-14-23(29)30/h1-8,11-12H,9-10,13-14H2,(H,27,31)(H,29,30)(H,32,33)
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n/an/a 10n/a>1.00E+4n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28683
PNG
(2-({3-[(4-bromo-1H-indole-1-)sulfonyl]benzene}amid...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)n2ccc3c(Br)cccc23)c(c1)C(O)=O
Show InChI InChI=1S/C23H17BrN2O5S/c1-14-8-9-20(18(12-14)23(28)29)25-22(27)15-4-2-5-16(13-15)32(30,31)26-11-10-17-19(24)6-3-7-21(17)26/h2-13H,1H3,(H,25,27)(H,28,29)
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n/an/a 10n/a 13n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28696
PNG
(5-chloro-2-({3-[(5-methoxy-1H-indole-1-)sulfonyl]b...)
Show SMILES COc1ccc2n(ccc2c1)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O
Show InChI InChI=1S/C23H17ClN2O6S/c1-32-17-6-8-21-14(11-17)9-10-26(21)33(30,31)18-4-2-3-15(12-18)22(27)25-20-7-5-16(24)13-19(20)23(28)29/h2-13H,1H3,(H,25,27)(H,28,29)
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n/an/a 13n/a 158n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28672
PNG
(5-chloro-2-({3-[(5-methoxy-1,2,3,4-tetrahydroisoqu...)
Show SMILES COc1cccc2CN(CCc12)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O
Show InChI InChI=1S/C24H21ClN2O6S/c1-33-22-7-3-5-16-14-27(11-10-19(16)22)34(31,32)18-6-2-4-15(12-18)23(28)26-21-9-8-17(25)13-20(21)24(29)30/h2-9,12-13H,10-11,14H2,1H3,(H,26,28)(H,29,30)
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n/an/a 13n/a 1.26E+3n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28665
PNG
(5-methyl-2-{[3-(1,2,3,4-tetrahydroisoquinoline-2-s...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)N2CCc3ccccc3C2)c(c1)C(O)=O
Show InChI InChI=1S/C24H22N2O5S/c1-16-9-10-22(21(13-16)24(28)29)25-23(27)18-7-4-8-20(14-18)32(30,31)26-12-11-17-5-2-3-6-19(17)15-26/h2-10,13-14H,11-12,15H2,1H3,(H,25,27)(H,28,29)
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n/an/a 13n/a 200n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50418129
PNG
(CHEMBL1760268)
Show SMILES CCCCN(c1cccc(c1C)-c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OCC(O)=O)c(C)c1C
Show InChI InChI=1S/C27H30ClNO5S/c1-5-6-16-29(24-9-7-8-23(20(24)4)21-10-12-22(28)13-11-21)35(32,33)26-15-14-25(18(2)19(26)3)34-17-27(30)31/h7-15H,5-6,16-17H2,1-4H3,(H,30,31)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay

Bioorg Med Chem Lett 21: 2345-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.077
BindingDB Entry DOI: 10.7270/Q2M61MHT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28697
PNG
(5-chloro-2-({3-[(6-methoxy-1H-indole-1-)sulfonyl]b...)
Show SMILES COc1ccc2ccn(c2c1)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O
Show InChI InChI=1S/C23H17ClN2O6S/c1-32-17-7-5-14-9-10-26(21(14)13-17)33(30,31)18-4-2-3-15(11-18)22(27)25-20-8-6-16(24)12-19(20)23(28)29/h2-13H,1H3,(H,25,27)(H,28,29)
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n/an/a 13n/a 100n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50063780
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CCCC#C
Show InChI InChI=1S/C20H26O2/c1-7-8-9-10-17(21)14-11-15(19(2,3)4)18-16(12-14)20(5,6)13-22-18/h1,11-12H,8-10,13H2,2-6H3
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n/an/a 15n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.

J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50066572
PNG
(6-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)-c1cn2ccsc2n1
Show InChI InChI=1S/C19H22N2OS/c1-18(2,3)13-8-12(9-14-16(13)22-11-19(14,4)5)15-10-21-6-7-23-17(21)20-15/h6-10H,11H2,1-5H3
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n/an/a 15n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)

J Med Chem 41: 3515-29 (1998)


Article DOI: 10.1021/jm9802416
BindingDB Entry DOI: 10.7270/Q2V98763
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50418123
PNG
(CHEMBL1760005)
Show SMILES CCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(O)=O)c(C)c1C
Show InChI InChI=1S/C28H29ClF3NO6S/c1-5-6-16-33(40(36,37)25-15-14-24(17(2)18(25)3)38-19(4)27(34)35)23-9-7-8-22(26(23)29)20-10-12-21(13-11-20)39-28(30,31)32/h7-15,19H,5-6,16H2,1-4H3,(H,34,35)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay

Bioorg Med Chem Lett 21: 2345-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.077
BindingDB Entry DOI: 10.7270/Q2M61MHT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28677
PNG
(5-chloro-2-({3-[(7-fluoro-1,2,3,4-tetrahydroisoqui...)
Show SMILES OC(=O)c1cc(Cl)ccc1NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(F)cc2C1
Show InChI InChI=1S/C23H18ClFN2O5S/c24-17-5-7-21(20(12-17)23(29)30)26-22(28)15-2-1-3-19(11-15)33(31,32)27-9-8-14-4-6-18(25)10-16(14)13-27/h1-7,10-12H,8-9,13H2,(H,26,28)(H,29,30)
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n/an/a 16n/a 1.00E+3n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28698
PNG
(5-chloro-2-({3-[(5-methoxy-4-methyl-1H-indole-1-)s...)
Show SMILES COc1ccc2n(ccc2c1C)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O
Show InChI InChI=1S/C24H19ClN2O6S/c1-14-18-10-11-27(21(18)8-9-22(14)33-2)34(31,32)17-5-3-4-15(12-17)23(28)26-20-7-6-16(25)13-19(20)24(29)30/h3-13H,1-2H3,(H,26,28)(H,29,30)
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n/an/a 16n/a 16n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50418161
PNG
(CHEMBL1760424)
Show SMILES CCCCN(c1cccc(c1C)-c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(OC(C)C(O)=O)c(C)c1C
Show InChI InChI=1S/C29H32F3NO5S/c1-6-7-17-33(39(36,37)27-16-15-26(18(2)19(27)3)38-21(5)28(34)35)25-10-8-9-24(20(25)4)22-11-13-23(14-12-22)29(30,31)32/h8-16,21H,6-7,17H2,1-5H3,(H,34,35)
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GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay

Bioorg Med Chem Lett 21: 2345-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.077
BindingDB Entry DOI: 10.7270/Q2M61MHT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28679
PNG
(5-chloro-2-({3-[(7-chloro-8-methyl-1,2,3,4-tetrahy...)
Show SMILES Cc1c(Cl)ccc2CCN(Cc12)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O
Show InChI InChI=1S/C24H20Cl2N2O5S/c1-14-20-13-28(10-9-15(20)5-7-21(14)26)34(32,33)18-4-2-3-16(11-18)23(29)27-22-8-6-17(25)12-19(22)24(30)31/h2-8,11-12H,9-10,13H2,1H3,(H,27,29)(H,30,31)
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n/an/a 16n/a 316n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28692
PNG
(2-({3-[(7-chloro-1H-indole-1-)sulfonyl]benzene}ami...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)n2ccc3cccc(Cl)c23)c(c1)C(O)=O
Show InChI InChI=1S/C23H17ClN2O5S/c1-14-8-9-20(18(12-14)23(28)29)25-22(27)16-5-2-6-17(13-16)32(30,31)26-11-10-15-4-3-7-19(24)21(15)26/h2-13H,1H3,(H,25,27)(H,28,29)
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n/an/a 16n/a 158n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50418135
PNG
(CHEMBL1760274)
Show SMILES CCCCN(c1cccc(c1C)-c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC(C)C(O)=O)c(c1)C1CCCCC1
Show InChI InChI=1S/C32H38ClNO5S/c1-4-5-20-34(30-13-9-12-28(22(30)2)25-14-16-26(33)17-15-25)40(37,38)27-18-19-31(39-23(3)32(35)36)29(21-27)24-10-7-6-8-11-24/h9,12-19,21,23-24H,4-8,10-11,20H2,1-3H3,(H,35,36)
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GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay

Bioorg Med Chem Lett 21: 2345-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.077
BindingDB Entry DOI: 10.7270/Q2M61MHT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28673
PNG
(5-chloro-2-({3-[(5-hydroxy-1,2,3,4-tetrahydroisoqu...)
Show SMILES OC(=O)c1cc(Cl)ccc1NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(O)cccc2C1
Show InChI InChI=1S/C23H19ClN2O6S/c24-16-7-8-20(19(12-16)23(29)30)25-22(28)14-3-1-5-17(11-14)33(31,32)26-10-9-18-15(13-26)4-2-6-21(18)27/h1-8,11-12,27H,9-10,13H2,(H,25,28)(H,29,30)
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n/an/a 20n/a 2.00E+3n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28694
PNG
(2-({3-[(5-methoxy-4-methyl-1H-indole-1-)sulfonyl]b...)
Show SMILES COc1ccc2n(ccc2c1C)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(C)cc1C(O)=O
Show InChI InChI=1S/C25H22N2O6S/c1-15-7-8-21(20(13-15)25(29)30)26-24(28)17-5-4-6-18(14-17)34(31,32)27-12-11-19-16(2)23(33-3)10-9-22(19)27/h4-14H,1-3H3,(H,26,28)(H,29,30)
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n/an/a 20n/a 13n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50066561
PNG
(7-tert-Butyl-3,3-dimethyl-5-((Z)-2-thiophen-2-yl-v...)
Show SMILES CC(C)(C)c1cc(\C=C/c2cccs2)cc2c1OCC2(C)C
Show InChI InChI=1S/C20H24OS/c1-19(2,3)16-11-14(8-9-15-7-6-10-22-15)12-17-18(16)21-13-20(17,4)5/h6-12H,13H2,1-5H3/b9-8-
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n/an/a 20n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)

J Med Chem 41: 3515-29 (1998)


Article DOI: 10.1021/jm9802416
BindingDB Entry DOI: 10.7270/Q2V98763
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28686
PNG
(2-({3-[(5-chloro-1H-indole-1-)sulfonyl]benzene}ami...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)n2ccc3cc(Cl)ccc23)c(c1)C(O)=O
Show InChI InChI=1S/C23H17ClN2O5S/c1-14-5-7-20(19(11-14)23(28)29)25-22(27)16-3-2-4-18(13-16)32(30,31)26-10-9-15-12-17(24)6-8-21(15)26/h2-13H,1H3,(H,25,27)(H,28,29)
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n/an/a 20n/a 50n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28668
PNG
(5-fluoro-2-{[3-(1,2,3,4-tetrahydroisoquinoline-2-s...)
Show SMILES OC(=O)c1cc(F)ccc1NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C23H19FN2O5S/c24-18-8-9-21(20(13-18)23(28)29)25-22(27)16-6-3-7-19(12-16)32(30,31)26-11-10-15-4-1-2-5-17(15)14-26/h1-9,12-13H,10-11,14H2,(H,25,27)(H,28,29)
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n/an/a 25n/a 501n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50418149
PNG
(CHEMBL1760412)
Show SMILES CCCCN(c1cccc(-c2ccc(Cl)cc2)c1OC)S(=O)(=O)c1ccc(OC(C)C(O)=O)c(C)c1C
Show InChI InChI=1S/C28H32ClNO6S/c1-6-7-17-30(24-10-8-9-23(27(24)35-5)21-11-13-22(29)14-12-21)37(33,34)26-16-15-25(18(2)19(26)3)36-20(4)28(31)32/h8-16,20H,6-7,17H2,1-5H3,(H,31,32)
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay

Bioorg Med Chem Lett 21: 2345-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.077
BindingDB Entry DOI: 10.7270/Q2M61MHT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28678
PNG
(5-chloro-2-({3-[(7-chloro-1,2,3,4-tetrahydroisoqui...)
Show SMILES OC(=O)c1cc(Cl)ccc1NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(Cl)cc2C1
Show InChI InChI=1S/C23H18Cl2N2O5S/c24-17-5-4-14-8-9-27(13-16(14)10-17)33(31,32)19-3-1-2-15(11-19)22(28)26-21-7-6-18(25)12-20(21)23(29)30/h1-7,10-12H,8-9,13H2,(H,26,28)(H,29,30)
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n/an/a 25n/a 794n/an/a7.022



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50418134
PNG
(CHEMBL1760273)
Show SMILES CCCCN(c1cccc(c1C)-c1ccc(Cl)cc1)S(=O)(=O)c1ccc(O[C@H](C)C(O)=O)c(C)c1C |r|
Show InChI InChI=1S/C28H32ClNO5S/c1-6-7-17-30(25-10-8-9-24(20(25)4)22-11-13-23(29)14-12-22)36(33,34)27-16-15-26(18(2)19(27)3)35-21(5)28(31)32/h8-16,21H,6-7,17H2,1-5H3,(H,31,32)/t21-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay

Bioorg Med Chem Lett 21: 2345-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.077
BindingDB Entry DOI: 10.7270/Q2M61MHT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50066564
PNG
(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5...)
Show SMILES COCCNC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C18H27NO3/c1-17(2,3)13-9-12(16(20)19-7-8-21-6)10-14-15(13)22-11-18(14,4)5/h9-10H,7-8,11H2,1-6H3,(H,19,20)
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n/an/a 30n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)

J Med Chem 41: 3515-29 (1998)


Article DOI: 10.1021/jm9802416
BindingDB Entry DOI: 10.7270/Q2V98763
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM28690
PNG
(2-({3-[(6-methoxy-1H-indole-1-)sulfonyl]benzene}am...)
Show SMILES COc1ccc2ccn(c2c1)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(C)cc1C(O)=O
Show InChI InChI=1S/C24H20N2O6S/c1-15-6-9-21(20(12-15)24(28)29)25-23(27)17-4-3-5-19(13-17)33(30,31)26-11-10-16-7-8-18(32-2)14-22(16)26/h3-14H,1-2H3,(H,25,27)(H,28,29)
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n/an/a 32n/a 100n/an/an/an/a



GSK



Assay Description
Competition-binding curves for test compounds were determined with expressed human PPAR LBD. Plots of inhibitor concentration versus cpm of radioliga...

Bioorg Med Chem Lett 18: 5018-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.011
BindingDB Entry DOI: 10.7270/Q2WD3XWS
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50066561
PNG
(7-tert-Butyl-3,3-dimethyl-5-((Z)-2-thiophen-2-yl-v...)
Show SMILES CC(C)(C)c1cc(\C=C/c2cccs2)cc2c1OCC2(C)C
Show InChI InChI=1S/C20H24OS/c1-19(2,3)16-11-14(8-9-15-7-6-10-22-15)12-17-18(16)21-13-20(17,4)5/h6-12H,13H2,1-5H3/b9-8-
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n/an/a 35n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)

J Med Chem 41: 3515-29 (1998)


Article DOI: 10.1021/jm9802416
BindingDB Entry DOI: 10.7270/Q2V98763
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50066569
PNG
((7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-...)
Show SMILES Cn1cccc1C(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C20H25NO2/c1-19(2,3)14-10-13(17(22)16-8-7-9-21(16)6)11-15-18(14)23-12-20(15,4)5/h7-11H,12H2,1-6H3
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n/an/a 35n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)

J Med Chem 41: 3515-29 (1998)


Article DOI: 10.1021/jm9802416
BindingDB Entry DOI: 10.7270/Q2V98763
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50066560
PNG
((7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-...)
Show SMILES CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)c1cccs1
Show InChI InChI=1S/C19H22O2S/c1-18(2,3)13-9-12(16(20)15-7-6-8-22-15)10-14-17(13)21-11-19(14,4)5/h6-10H,11H2,1-5H3
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n/an/a 38n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)

J Med Chem 41: 3515-29 (1998)


Article DOI: 10.1021/jm9802416
BindingDB Entry DOI: 10.7270/Q2V98763
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50063779
PNG
(1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofura...)
Show SMILES CCCCC(=O)c1cc2c(OCC2(C)C)c(c1)C(C)(C)C
Show InChI InChI=1S/C19H28O2/c1-7-8-9-16(20)13-10-14(18(2,3)4)17-15(11-13)19(5,6)12-21-17/h10-11H,7-9,12H2,1-6H3
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n/an/a 40n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.

J Med Chem 41: 1112-23 (1998)


Article DOI: 10.1021/jm970679q
BindingDB Entry DOI: 10.7270/Q2K936N4
More data for this
Ligand-Target Pair
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