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Compile Data Set for Download or QSAR

Found 44 hits from Discovery Research-Dr. Reddy's Laboratories Ltd   
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
Cyclooxygenase


(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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Article
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n/an/a 36n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50138441
PNG
(2-(hydroxymethyl)-4-(5-(4-(methylthio)phenyl)-3-(t...)
Show SMILES CSc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O3S2/c1-28-14-5-2-11(3-6-14)15-9-17(18(19,20)21)23-24(15)13-4-7-16(29(22,26)27)12(8-13)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)
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n/an/a 235n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138454
PNG
(2-Hydroxymethyl-4-[5-(4-methoxy-phenyl)-3-trifluor...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O4S/c1-28-14-5-2-11(3-6-14)15-9-17(18(19,20)21)23-24(15)13-4-7-16(29(22,26)27)12(8-13)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)
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n/an/a 365n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50452007
PNG
(CHEMBL2112872)
Show SMILES CCC(=O)OCc1cc(ccc1S(N)(=O)=O)-n1nc(cc1-c1ccc(C)cc1)C(F)(F)F
Show InChI InChI=1S/C21H20F3N3O4S/c1-3-20(28)31-12-15-10-16(8-9-18(15)32(25,29)30)27-17(11-19(26-27)21(22,23)24)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H2,25,29,30)
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n/an/a 570n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138444
PNG
(4-(5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazo...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccc(Br)cc1)C(F)(F)F
Show InChI InChI=1S/C17H13BrF3N3O3S/c18-12-3-1-10(2-4-12)14-8-16(17(19,20)21)23-24(14)13-5-6-15(28(22,26)27)11(7-13)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 592n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138447
PNG
(4-[5-(4-Chloro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3N3O3S/c18-12-3-1-10(2-4-12)14-8-16(17(19,20)21)23-24(14)13-5-6-15(28(22,26)27)11(7-13)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 712n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138458
PNG
(2-Hydroxymethyl-4-(5-m-tolyl-3-trifluoromethyl-pyr...)
Show SMILES Cc1cccc(c1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O3S/c1-11-3-2-4-12(7-11)15-9-17(18(19,20)21)23-24(15)14-5-6-16(28(22,26)27)13(8-14)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)
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n/an/a 728n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138452
PNG
(2-Hydroxymethyl-4-(5-p-tolyl-3-trifluoromethyl-pyr...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O3S/c1-11-2-4-12(5-3-11)15-9-17(18(19,20)21)23-24(15)14-6-7-16(28(22,26)27)13(8-14)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)
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n/an/a 760n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138460
PNG
(4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES CCOc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O4S/c1-2-29-15-6-3-12(4-7-15)16-10-18(19(20,21)22)24-25(16)14-5-8-17(30(23,27)28)13(9-14)11-26/h3-10,26H,2,11H2,1H3,(H2,23,27,28)
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n/an/a 901n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138445
PNG
(4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-...)
Show SMILES CCc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O3S/c1-2-12-3-5-13(6-4-12)16-10-18(19(20,21)22)24-25(16)15-7-8-17(29(23,27)28)14(9-15)11-26/h3-10,26H,2,11H2,1H3,(H2,23,27,28)
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n/an/a 1.38E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138459
PNG
(4-[5-(3-Chloro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1cccc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3N3O3S/c18-12-3-1-2-10(6-12)14-8-16(17(19,20)21)23-24(14)13-4-5-15(28(22,26)27)11(7-13)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 1.95E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138442
PNG
(4-[5-(4-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O3S/c18-12-3-1-10(2-4-12)14-8-16(17(19,20)21)23-24(14)13-5-6-15(28(22,26)27)11(7-13)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 1.99E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138455
PNG
(CHEMBL344540 | N-{5-[5-(4-Methoxy-phenyl)-3-triflu...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(c(CNC(C)=O)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H19F3N4O4S/c1-12(28)25-11-14-9-15(5-8-18(14)32(24,29)30)27-17(10-19(26-27)20(21,22)23)13-3-6-16(31-2)7-4-13/h3-10H,11H2,1-2H3,(H,25,28)(H2,24,29,30)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138446
PNG
(CHEMBL358122 | {2-Methanesulfonyl-5-[5-(4-methoxy-...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H17F3N2O4S/c1-28-15-6-3-12(4-7-15)16-10-18(19(20,21)22)23-24(16)14-5-8-17(29(2,26)27)13(9-14)11-25/h3-10,25H,11H2,1-2H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138461
PNG
(4-[5-(2-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccccc1F)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O3S/c18-13-4-2-1-3-12(13)14-8-16(17(19,20)21)23-24(14)11-5-6-15(28(22,26)27)10(7-11)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138456
PNG
(2-Hydroxymethyl-4-(5-phenyl-3-trifluoromethyl-pyra...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-14(11-4-2-1-3-5-11)23(22-16)13-6-7-15(27(21,25)26)12(8-13)10-24/h1-9,24H,10H2,(H2,21,25,26)
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n/an/a 3.45E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138448
PNG
(CHEMBL149781 | N-[2-Sulfamoyl-5-(5-p-tolyl-3-trifl...)
Show SMILES CC(=O)NCc1cc(ccc1S(N)(=O)=O)-n1nc(cc1-c1ccc(C)cc1)C(F)(F)F
Show InChI InChI=1S/C20H19F3N4O3S/c1-12-3-5-14(6-4-12)17-10-19(20(21,22)23)26-27(17)16-7-8-18(31(24,29)30)15(9-16)11-25-13(2)28/h3-10H,11H2,1-2H3,(H,25,28)(H2,24,29,30)
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n/an/a 4.62E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138449
PNG
(CHEMBL146465 | N-{5-[5-(4-Chloro-phenyl)-3-trifluo...)
Show SMILES CC(=O)NCc1cc(ccc1S(N)(=O)=O)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C19H16ClF3N4O3S/c1-11(28)25-10-13-8-15(6-7-17(13)31(24,29)30)27-16(9-18(26-27)19(21,22)23)12-2-4-14(20)5-3-12/h2-9H,10H2,1H3,(H,25,28)(H2,24,29,30)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138443
PNG
(4-[5-(2-Chloro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccccc1Cl)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3N3O3S/c18-13-4-2-1-3-12(13)14-8-16(17(19,20)21)23-24(14)11-5-6-15(28(22,26)27)10(7-11)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138448
PNG
(CHEMBL149781 | N-[2-Sulfamoyl-5-(5-p-tolyl-3-trifl...)
Show SMILES CC(=O)NCc1cc(ccc1S(N)(=O)=O)-n1nc(cc1-c1ccc(C)cc1)C(F)(F)F
Show InChI InChI=1S/C20H19F3N4O3S/c1-12-3-5-14(6-4-12)17-10-19(20(21,22)23)26-27(17)16-7-8-18(31(24,29)30)15(9-16)11-25-13(2)28/h3-10H,11H2,1-2H3,(H,25,28)(H2,24,29,30)
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n/an/a 6.85E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138451
PNG
(4-[5-(3-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1cccc(F)c1)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O3S/c18-12-3-1-2-10(6-12)14-8-16(17(19,20)21)23-24(14)13-4-5-15(28(22,26)27)11(7-13)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 7.05E+3n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
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 1.07E+4n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50138453
PNG
(2-Hydroxymethyl-4-[5-(2-methoxy-phenyl)-3-trifluor...)
Show SMILES COc1ccccc1-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O4S/c1-28-15-5-3-2-4-13(15)14-9-17(18(19,20)21)23-24(14)12-6-7-16(29(22,26)27)11(8-12)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)
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n/an/a 2.86E+4n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50452007
PNG
(CHEMBL2112872)
Show SMILES CCC(=O)OCc1cc(ccc1S(N)(=O)=O)-n1nc(cc1-c1ccc(C)cc1)C(F)(F)F
Show InChI InChI=1S/C21H20F3N3O4S/c1-3-20(28)31-12-15-10-16(8-9-18(15)32(25,29)30)27-17(11-19(26-27)21(22,23)24)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H2,25,29,30)
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n/an/a 3.46E+4n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50138457
PNG
(4-[5-(4-Ethylsulfanyl-phenyl)-3-trifluoromethyl-py...)
Show SMILES CCSc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O3S2/c1-2-29-15-6-3-12(4-7-15)16-10-18(19(20,21)22)24-25(16)14-5-8-17(30(23,27)28)13(9-14)11-26/h3-10,26H,2,11H2,1H3,(H2,23,27,28)
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n/an/a 5.12E+4n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138441
PNG
(2-(hydroxymethyl)-4-(5-(4-(methylthio)phenyl)-3-(t...)
Show SMILES CSc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O3S2/c1-28-14-5-2-11(3-6-14)15-9-17(18(19,20)21)23-24(15)13-4-7-16(29(22,26)27)12(8-13)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)
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n/an/a 5.97E+4n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138454
PNG
(2-Hydroxymethyl-4-[5-(4-methoxy-phenyl)-3-trifluor...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O4S/c1-28-14-5-2-11(3-6-14)15-9-17(18(19,20)21)23-24(15)13-4-7-16(29(22,26)27)12(8-13)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)
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n/an/a 6.30E+4n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138455
PNG
(CHEMBL344540 | N-{5-[5-(4-Methoxy-phenyl)-3-triflu...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(c(CNC(C)=O)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H19F3N4O4S/c1-12(28)25-11-14-9-15(5-8-18(14)32(24,29)30)27-17(10-19(26-27)20(21,22)23)13-3-6-16(31-2)7-4-13/h3-10H,11H2,1-2H3,(H,25,28)(H2,24,29,30)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138449
PNG
(CHEMBL146465 | N-{5-[5-(4-Chloro-phenyl)-3-trifluo...)
Show SMILES CC(=O)NCc1cc(ccc1S(N)(=O)=O)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C19H16ClF3N4O3S/c1-11(28)25-10-13-8-15(6-7-17(13)31(24,29)30)27-16(9-18(26-27)19(21,22)23)12-2-4-14(20)5-3-12/h2-9H,10H2,1H3,(H,25,28)(H2,24,29,30)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138460
PNG
(4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES CCOc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O4S/c1-2-29-15-6-3-12(4-7-15)16-10-18(19(20,21)22)24-25(16)14-5-8-17(30(23,27)28)13(9-14)11-26/h3-10,26H,2,11H2,1H3,(H2,23,27,28)
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n/an/a 1.35E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138444
PNG
(4-(5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazo...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccc(Br)cc1)C(F)(F)F
Show InChI InChI=1S/C17H13BrF3N3O3S/c18-12-3-1-10(2-4-12)14-8-16(17(19,20)21)23-24(14)13-5-6-15(28(22,26)27)11(7-13)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 2.30E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138452
PNG
(2-Hydroxymethyl-4-(5-p-tolyl-3-trifluoromethyl-pyr...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O3S/c1-11-2-4-12(5-3-11)15-9-17(18(19,20)21)23-24(15)14-6-7-16(28(22,26)27)13(8-14)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)
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n/an/a 2.78E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138457
PNG
(4-[5-(4-Ethylsulfanyl-phenyl)-3-trifluoromethyl-py...)
Show SMILES CCSc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O3S2/c1-2-29-15-6-3-12(4-7-15)16-10-18(19(20,21)22)24-25(16)14-5-8-17(30(23,27)28)13(9-14)11-26/h3-10,26H,2,11H2,1H3,(H2,23,27,28)
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n/an/a 3.00E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138446
PNG
(CHEMBL358122 | {2-Methanesulfonyl-5-[5-(4-methoxy-...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H17F3N2O4S/c1-28-15-6-3-12(4-7-15)16-10-18(19(20,21)22)23-24(16)14-5-8-17(29(2,26)27)13(9-14)11-25/h3-10,25H,11H2,1-2H3
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n/an/a 3.00E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138458
PNG
(2-Hydroxymethyl-4-(5-m-tolyl-3-trifluoromethyl-pyr...)
Show SMILES Cc1cccc(c1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O3S/c1-11-3-2-4-12(7-11)15-9-17(18(19,20)21)23-24(15)14-5-6-16(28(22,26)27)13(8-14)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)
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n/an/a 3.27E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138447
PNG
(4-[5-(4-Chloro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3N3O3S/c18-12-3-1-10(2-4-12)14-8-16(17(19,20)21)23-24(14)13-5-6-15(28(22,26)27)11(7-13)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 3.36E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138459
PNG
(4-[5-(3-Chloro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1cccc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3N3O3S/c18-12-3-1-2-10(6-12)14-8-16(17(19,20)21)23-24(14)13-4-5-15(28(22,26)27)11(7-13)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 4.65E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138442
PNG
(4-[5-(4-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O3S/c18-12-3-1-10(2-4-12)14-8-16(17(19,20)21)23-24(14)13-5-6-15(28(22,26)27)11(7-13)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 5.00E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138461
PNG
(4-[5-(2-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccccc1F)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O3S/c18-13-4-2-1-3-12(13)14-8-16(17(19,20)21)23-24(14)11-5-6-15(28(22,26)27)10(7-11)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 5.00E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138445
PNG
(4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-...)
Show SMILES CCc1ccc(cc1)-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C19H18F3N3O3S/c1-2-12-3-5-13(6-4-12)16-10-18(19(20,21)22)24-25(16)15-7-8-17(29(23,27)28)14(9-15)11-26/h3-10,26H,2,11H2,1H3,(H2,23,27,28)
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n/an/a 5.00E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138443
PNG
(4-[5-(2-Chloro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccccc1Cl)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3N3O3S/c18-13-4-2-1-3-12(13)14-8-16(17(19,20)21)23-24(14)11-5-6-15(28(22,26)27)10(7-11)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 5.12E+5n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138451
PNG
(4-[5-(3-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1cccc(F)c1)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O3S/c18-12-3-1-2-10(6-12)14-8-16(17(19,20)21)23-24(14)13-4-5-15(28(22,26)27)11(7-13)9-25/h1-8,25H,9H2,(H2,22,26,27)
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n/an/a 1.00E+6n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138456
PNG
(2-Hydroxymethyl-4-(5-phenyl-3-trifluoromethyl-pyra...)
Show SMILES NS(=O)(=O)c1ccc(cc1CO)-n1nc(cc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-14(11-4-2-1-3-5-11)23(22-16)13-6-7-15(27(21,25)26)12(8-13)10-24/h1-9,24H,10H2,(H2,21,25,26)
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n/an/a 1.09E+6n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50138453
PNG
(2-Hydroxymethyl-4-[5-(2-methoxy-phenyl)-3-trifluor...)
Show SMILES COc1ccccc1-c1cc(nn1-c1ccc(c(CO)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16F3N3O4S/c1-28-15-5-3-2-4-13(15)14-9-17(18(19,20)21)23-24(14)12-6-7-16(29(22,26)27)11(8-12)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)
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n/an/a 1.15E+6n/an/an/an/an/an/a



Discovery Research-Dr. Reddy's Laboratories Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles


Bioorg Med Chem Lett 14: 499-504 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.027
BindingDB Entry DOI: 10.7270/Q280522Q
More data for this
Ligand-Target Pair