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PubMed code 10397507

Compile data set for download or QSAR
Found 42 hits of Enzyme Inhibition Constant Data   
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))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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n/an/a 60n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078592
PNG
((R)-2-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromet...)
Show SMILES C[C@H](CO)Sc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C16H16F3NO3S2/c1-10(9-21)24-15-14(7-12(8-20-15)16(17,18)19)11-3-5-13(6-4-11)25(2,22)23/h3-8,10,21H,9H2,1-2H3/t10-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 160n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078592
PNG
((R)-2-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromet...)
Show SMILES C[C@H](CO)Sc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C16H16F3NO3S2/c1-10(9-21)24-15-14(7-12(8-20-15)16(17,18)19)11-3-5-13(6-4-11)25(2,22)23/h3-8,10,21H,9H2,1-2H3/t10-/m1/s1
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n/an/a<200n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
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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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078585
PNG
(3-(4-Methanesulfonyl-phenyl)-2-(2,2,2-trifluoro-et...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OCC(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H11F6NO3S/c1-26(23,24)11-4-2-9(3-5-11)12-6-10(15(19,20)21)7-22-13(12)25-8-14(16,17)18/h2-7H,8H2,1H3
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n/an/a<200n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078591
PNG
(3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-2-(...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H10F9NO3S/c1-30(27,28)10-4-2-8(3-5-10)11-6-9(14(17,18)19)7-26-12(11)29-13(15(20,21)22)16(23,24)25/h2-7,13H,1H3
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n/an/a<200n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078588
PNG
(1-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-...)
Show SMILES CC(C)(O)CSc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H18F3NO3S2/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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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078586
PNG
(2-(4-Chloro-benzyloxy)-3-(4-methanesulfonyl-phenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OCc1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C20H15ClF3NO3S/c1-29(26,27)17-8-4-14(5-9-17)18-10-15(20(22,23)24)11-25-19(18)28-12-13-2-6-16(21)7-3-13/h2-11H,12H2,1H3
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078594
PNG
((S)-3-Ethyl-2-[3-(4-methanesulfonyl-phenyl)-5-trif...)
Show SMILES CCC(O)(CC)[C@H](C)Oc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H24F3NO4S/c1-5-19(25,6-2)13(3)28-18-17(11-15(12-24-18)20(21,22)23)14-7-9-16(10-8-14)29(4,26)27/h7-13,25H,5-6H2,1-4H3/t13-/m0/s1
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078589
PNG
((1S,2R)-2-[3-(4-Methanesulfonyl-phenyl)-5-trifluor...)
Show SMILES C[C@]1(O)CCC[C@H]1Oc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H20F3NO4S/c1-18(24)9-3-4-16(18)27-17-15(10-13(11-23-17)19(20,21)22)12-5-7-14(8-6-12)28(2,25)26/h5-8,10-11,16,24H,3-4,9H2,1-2H3/t16-,18+/m1/s1
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078595
PNG
((S)-3-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromet...)
Show SMILES C[C@H](Oc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(C)(C)O
Show InChI InChI=1S/C18H20F3NO4S/c1-11(17(2,3)23)26-16-15(9-13(10-22-16)18(19,20)21)12-5-7-14(8-6-12)27(4,24)25/h5-11,23H,1-4H3/t11-/m0/s1
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078593
PNG
(CHEMBL49394 | [3'-(4-Methanesulfonyl-phenyl)-5'-tr...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1N1CCCC(CO)C1)C(F)(F)F
Show InChI InChI=1S/C19H21F3N2O3S/c1-28(26,27)16-6-4-14(5-7-16)17-9-15(19(20,21)22)10-23-18(17)24-8-2-3-13(11-24)12-25/h4-7,9-10,13,25H,2-3,8,11-12H2,1H3
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078587
PNG
(1-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OCC1(O)CCCC1)C(F)(F)F
Show InChI InChI=1S/C19H20F3NO4S/c1-28(25,26)15-6-4-13(5-7-15)16-10-14(19(20,21)22)11-23-17(16)27-12-18(24)8-2-3-9-18/h4-7,10-11,24H,2-3,8-9,12H2,1H3
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50215533
PNG
(CHEMBL296220)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1Oc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C19H14F3NO3S/c1-27(24,25)16-9-7-13(8-10-16)17-11-14(19(20,21)22)12-23-18(17)26-15-5-3-2-4-6-15/h2-12H,1H3
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50215533
PNG
(CHEMBL296220)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1Oc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C19H14F3NO3S/c1-27(24,25)16-9-7-13(8-10-16)17-11-14(19(20,21)22)12-23-18(17)26-15-5-3-2-4-6-15/h2-12H,1H3
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n/an/a<400n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078595
PNG
((S)-3-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromet...)
Show SMILES C[C@H](Oc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(C)(C)O
Show InChI InChI=1S/C18H20F3NO4S/c1-11(17(2,3)23)26-16-15(9-13(10-22-16)18(19,20)21)12-5-7-14(8-6-12)27(4,24)25/h5-11,23H,1-4H3/t11-/m0/s1
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078585
PNG
(3-(4-Methanesulfonyl-phenyl)-2-(2,2,2-trifluoro-et...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OCC(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H11F6NO3S/c1-26(23,24)11-4-2-9(3-5-11)12-6-10(15(19,20)21)7-22-13(12)25-8-14(16,17)18/h2-7H,8H2,1H3
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n/an/a 500n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 500n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078591
PNG
(3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-2-(...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H10F9NO3S/c1-30(27,28)10-4-2-8(3-5-10)11-6-9(14(17,18)19)7-26-12(11)29-13(15(20,21)22)16(23,24)25/h2-7,13H,1H3
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n/an/a 500n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078588
PNG
(1-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-...)
Show SMILES CC(C)(O)CSc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H18F3NO3S2/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 700n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078593
PNG
(CHEMBL49394 | [3'-(4-Methanesulfonyl-phenyl)-5'-tr...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1N1CCCC(CO)C1)C(F)(F)F
Show InChI InChI=1S/C19H21F3N2O3S/c1-28(26,27)16-6-4-14(5-7-16)17-9-15(19(20,21)22)10-23-18(17)24-8-2-3-13(11-24)12-25/h4-7,9-10,13,25H,2-3,8,11-12H2,1H3
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n/an/a 800n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
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 1.00E+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 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50215533
PNG
(CHEMBL296220)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1Oc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C19H14F3NO3S/c1-27(24,25)16-9-7-13(8-10-16)17-11-14(19(20,21)22)12-23-18(17)26-15-5-3-2-4-6-15/h2-12H,1H3
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n/an/a<1.24E+3n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against Cyclooxygenase-1 (COX-1) determined in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078589
PNG
((1S,2R)-2-[3-(4-Methanesulfonyl-phenyl)-5-trifluor...)
Show SMILES C[C@]1(O)CCC[C@H]1Oc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H20F3NO4S/c1-18(24)9-3-4-16(18)27-17-15(10-13(11-23-17)19(20,21)22)12-5-7-14(8-6-12)28(2,25)26/h5-8,10-11,16,24H,3-4,9H2,1-2H3/t16-,18+/m1/s1
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n/an/a 1.40E+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 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078587
PNG
(1-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OCC1(O)CCCC1)C(F)(F)F
Show InChI InChI=1S/C19H20F3NO4S/c1-28(25,26)15-6-4-13(5-7-15)16-10-14(19(20,21)22)11-23-17(16)27-12-18(24)8-2-3-9-18/h4-7,10-11,24H,2-3,8-9,12H2,1H3
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n/an/a 1.40E+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 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078594
PNG
((S)-3-Ethyl-2-[3-(4-methanesulfonyl-phenyl)-5-trif...)
Show SMILES CCC(O)(CC)[C@H](C)Oc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H24F3NO4S/c1-5-19(25,6-2)13(3)28-18-17(11-15(12-24-18)20(21,22)23)14-7-9-16(10-8-14)29(4,26)27/h7-13,25H,5-6H2,1-4H3/t13-/m0/s1
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n/an/a 4.70E+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 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50078592
PNG
((R)-2-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromet...)
Show SMILES C[C@H](CO)Sc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C16H16F3NO3S2/c1-10(9-21)24-15-14(7-12(8-20-15)16(17,18)19)11-3-5-13(6-4-11)25(2,22)23/h3-8,10,21H,9H2,1-2H3/t10-/m1/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50078586
PNG
(2-(4-Chloro-benzyloxy)-3-(4-methanesulfonyl-phenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OCc1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C20H15ClF3NO3S/c1-29(26,27)17-8-4-14(5-9-17)18-10-15(20(22,23)24)11-25-19(18)28-12-13-2-6-16(21)7-3-13/h2-11H,12H2,1H3
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n/an/a>3.30E+4n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50078588
PNG
(1-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-...)
Show SMILES CC(C)(O)CSc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H18F3NO3S2/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 3.90E+4n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50078593
PNG
(CHEMBL49394 | [3'-(4-Methanesulfonyl-phenyl)-5'-tr...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1N1CCCC(CO)C1)C(F)(F)F
Show InChI InChI=1S/C19H21F3N2O3S/c1-28(26,27)16-6-4-14(5-7-16)17-9-15(19(20,21)22)10-23-18(17)24-8-2-3-13(11-24)12-25/h4-7,9-10,13,25H,2-3,8,11-12H2,1H3
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n/an/a 4.10E+4n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50078587
PNG
(1-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OCC1(O)CCCC1)C(F)(F)F
Show InChI InChI=1S/C19H20F3NO4S/c1-28(25,26)15-6-4-13(5-7-15)16-10-14(19(20,21)22)11-23-17(16)27-12-18(24)8-2-3-9-18/h4-7,10-11,24H,2-3,8-9,12H2,1H3
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n/an/a 8.30E+4n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50078589
PNG
((1S,2R)-2-[3-(4-Methanesulfonyl-phenyl)-5-trifluor...)
Show SMILES C[C@]1(O)CCC[C@H]1Oc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H20F3NO4S/c1-18(24)9-3-4-16(18)27-17-15(10-13(11-23-17)19(20,21)22)12-5-7-14(8-6-12)28(2,25)26/h5-8,10-11,16,24H,3-4,9H2,1-2H3/t16-,18+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50078591
PNG
(3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-2-(...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H10F9NO3S/c1-30(27,28)10-4-2-8(3-5-10)11-6-9(14(17,18)19)7-26-12(11)29-13(15(20,21)22)16(23,24)25/h2-7,13H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50078595
PNG
((S)-3-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromet...)
Show SMILES C[C@H](Oc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(C)(C)O
Show InChI InChI=1S/C18H20F3NO4S/c1-11(17(2,3)23)26-16-15(9-13(10-22-16)18(19,20)21)12-5-7-14(8-6-12)27(4,24)25/h5-11,23H,1-4H3/t11-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50078585
PNG
(3-(4-Methanesulfonyl-phenyl)-2-(2,2,2-trifluoro-et...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OCC(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H11F6NO3S/c1-26(23,24)11-4-2-9(3-5-11)12-6-10(15(19,20)21)7-22-13(12)25-8-14(16,17)18/h2-7H,8H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(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>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50078594
PNG
((S)-3-Ethyl-2-[3-(4-methanesulfonyl-phenyl)-5-trif...)
Show SMILES CCC(O)(CC)[C@H](C)Oc1ncc(cc1-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H24F3NO4S/c1-5-19(25,6-2)13(3)28-18-17(11-15(12-24-18)20(21,22)23)14-7-9-16(10-8-14)29(4,26)27/h7-13,25H,5-6H2,1-4H3/t13-/m0/s1
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antibodypedia
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50078586
PNG
(2-(4-Chloro-benzyloxy)-3-(4-methanesulfonyl-phenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(cnc1OCc1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C20H15ClF3NO3S/c1-29(26,27)17-8-4-14(5-9-17)18-10-15(20(22,23)24)11-25-19(18)28-12-13-2-6-16(21)7-3-13/h2-11H,12H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay


Bioorg Med Chem Lett 9: 1715-20 (1999)


BindingDB Entry DOI: 10.7270/Q2BV7FSP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%