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Compile Data Set for Download or QSAR

Found 16 hits from 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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n/an/a 36n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50127649
PNG
(1-(4-Methylsulfanyl-phenyl)-4,5-dihydro-3aH-naphth...)
Show SMILES CSc1ccc(cc1)C1=C2C(CCc3ccccc23)OC1=O
Show InChI InChI=1S/C19H16O2S/c1-22-14-9-6-13(7-10-14)17-18-15-5-3-2-4-12(15)8-11-16(18)21-19(17)20/h2-7,9-10,16H,8,11H2,1H3
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n/an/a 53n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50127654
PNG
(8-Methyl-1-(4-methylsulfanyl-phenyl)-4,5-dihydro-3...)
Show SMILES CSc1ccc(cc1)C1=C2C(CCc3ccc(C)cc23)OC1=O
Show InChI InChI=1S/C20H18O2S/c1-12-3-4-13-7-10-17-19(16(13)11-12)18(20(21)22-17)14-5-8-15(23-2)9-6-14/h3-6,8-9,11,17H,7,10H2,1-2H3
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n/an/a 61n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 329n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50127653
PNG
(1-(4-Methanesulfonyl-phenyl)-4,5-dihydro-3aH-napht...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C2C(CCc3ccccc23)OC1=O
Show InChI InChI=1S/C19H16O4S/c1-24(21,22)14-9-6-13(7-10-14)17-18-15-5-3-2-4-12(15)8-11-16(18)23-19(17)20/h2-7,9-10,16H,8,11H2,1H3
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n/an/a 562n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50127652
PNG
(1-(4-Methanesulfonyl-phenyl)-8-methyl-4,5-dihydro-...)
Show SMILES Cc1ccc2CCC3OC(=O)C(=C3c2c1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C20H18O4S/c1-12-3-4-13-7-10-17-19(16(13)11-12)18(20(21)24-17)14-5-8-15(9-6-14)25(2,22)23/h3-6,8-9,11,17H,7,10H2,1-2H3
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n/an/a 665n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50127650
PNG
(3a-Hydroxy-8-methyl-1-(4-methylsulfanyl-phenyl)-4,...)
Show SMILES CSc1ccc(cc1)C1=C2c3cc(C)ccc3CCC2(O)OC1=O
Show InChI InChI=1S/C20H18O3S/c1-12-3-4-13-9-10-20(22)18(16(13)11-12)17(19(21)23-20)14-5-7-15(24-2)8-6-14/h3-8,11,22H,9-10H2,1-2H3
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n/an/a 670n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50127649
PNG
(1-(4-Methylsulfanyl-phenyl)-4,5-dihydro-3aH-naphth...)
Show SMILES CSc1ccc(cc1)C1=C2C(CCc3ccccc23)OC1=O
Show InChI InChI=1S/C19H16O2S/c1-22-14-9-6-13(7-10-14)17-18-15-5-3-2-4-12(15)8-11-16(18)21-19(17)20/h2-7,9-10,16H,8,11H2,1H3
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n/an/a 827n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50127651
PNG
(3a-Hydroxy-1-(4-methylsulfanyl-phenyl)-4,5-dihydro...)
Show SMILES CSc1ccc(cc1)C1=C2c3ccccc3CCC2(O)OC1=O
Show InChI InChI=1S/C19H16O3S/c1-23-14-8-6-13(7-9-14)16-17-15-5-3-2-4-12(15)10-11-19(17,21)22-18(16)20/h2-9,21H,10-11H2,1H3
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n/an/a 850n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50127654
PNG
(8-Methyl-1-(4-methylsulfanyl-phenyl)-4,5-dihydro-3...)
Show SMILES CSc1ccc(cc1)C1=C2C(CCc3ccc(C)cc23)OC1=O
Show InChI InChI=1S/C20H18O2S/c1-12-3-4-13-7-10-17-19(16(13)11-12)18(20(21)22-17)14-5-8-15(23-2)9-6-14/h3-6,8-9,11,17H,7,10H2,1-2H3
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n/an/a 971n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 1.07E+4n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50127650
PNG
(3a-Hydroxy-8-methyl-1-(4-methylsulfanyl-phenyl)-4,...)
Show SMILES CSc1ccc(cc1)C1=C2c3cc(C)ccc3CCC2(O)OC1=O
Show InChI InChI=1S/C20H18O3S/c1-12-3-4-13-9-10-20(22)18(16(13)11-12)17(19(21)23-20)14-5-7-15(24-2)8-6-14/h3-8,11,22H,9-10H2,1-2H3
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n/an/a 1.32E+4n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50127651
PNG
(3a-Hydroxy-1-(4-methylsulfanyl-phenyl)-4,5-dihydro...)
Show SMILES CSc1ccc(cc1)C1=C2c3ccccc3CCC2(O)OC1=O
Show InChI InChI=1S/C19H16O3S/c1-23-14-8-6-13(7-9-14)16-17-15-5-3-2-4-12(15)10-11-19(17,21)22-18(16)20/h2-9,21H,10-11H2,1H3
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n/an/a 1.67E+4n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50127652
PNG
(1-(4-Methanesulfonyl-phenyl)-8-methyl-4,5-dihydro-...)
Show SMILES Cc1ccc2CCC3OC(=O)C(=C3c2c1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C20H18O4S/c1-12-3-4-13-7-10-17-19(16(13)11-12)18(20(21)24-17)14-5-8-15(9-6-14)25(2,22)23/h3-6,8-9,11,17H,7,10H2,1-2H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50127653
PNG
(1-(4-Methanesulfonyl-phenyl)-4,5-dihydro-3aH-napht...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C2C(CCc3ccccc23)OC1=O
Show InChI InChI=1S/C19H16O4S/c1-24(21,22)14-9-6-13(7-10-14)17-18-15-5-3-2-4-12(15)8-11-16(18)23-19(17)20/h2-7,9-10,16H,8,11H2,1H3
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n/an/a>4.50E+4n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a>5.00E+5n/an/an/an/an/an/a



Dr. Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against recombinant human Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 13: 1639-43 (2003)


Article DOI: 10.1016/s0960-894x(03)00282-8
BindingDB Entry DOI: 10.7270/Q2P26XHP
More data for this
Ligand-Target Pair