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Compile Data Set for Download or QSAR

Found 10 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))
BDBM50133024
PNG
(3-Fluoro-4-[5-(4-methylsulfanyl-phenyl)-3-trifluor...)
Show SMILES CSc1ccc(cc1)-c1cc(nn1-c1ccc(cc1F)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O2S2/c1-27-11-4-2-10(3-5-11)15-9-16(17(19,20)21)23-24(15)14-7-6-12(8-13(14)18)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
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n/an/a 34n/an/an/an/an/an/a



Dr Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against human Prostaglandin G/H synthase 2


J Med Chem 46: 3975-84 (2003)


Article DOI: 10.1021/jm020563g
BindingDB Entry DOI: 10.7270/Q2HD7V29
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
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 67n/an/an/an/an/an/a



Dr Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against Prostaglandin G/H synthase 1 from ram seminal vesicles


J Med Chem 46: 3975-84 (2003)


Article DOI: 10.1021/jm020563g
BindingDB Entry DOI: 10.7270/Q2HD7V29
More data for this
Ligand-Target Pair
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 70n/an/an/an/an/an/a



Dr Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against human Prostaglandin G/H synthase 2


J Med Chem 46: 3975-84 (2003)


Article DOI: 10.1021/jm020563g
BindingDB Entry DOI: 10.7270/Q2HD7V29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50133025
PNG
(3-Fluoro-4-[5-(4-methoxy-phenyl)-3-trifluoromethyl...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(cc1F)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O3S/c1-27-11-4-2-10(3-5-11)15-9-16(17(19,20)21)23-24(15)14-7-6-12(8-13(14)18)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
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n/an/a 150n/an/an/an/an/an/a



Dr Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against human Prostaglandin G/H synthase 2


J Med Chem 46: 3975-84 (2003)


Article DOI: 10.1021/jm020563g
BindingDB Entry DOI: 10.7270/Q2HD7V29
More data for this
Ligand-Target Pair
Cyclooxygenase


(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 7.80E+3n/an/an/an/an/an/a



Dr Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against human Prostaglandin G/H synthase 2


J Med Chem 46: 3975-84 (2003)


Article DOI: 10.1021/jm020563g
BindingDB Entry DOI: 10.7270/Q2HD7V29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50133026
PNG
(2-Fluoro-4-[5-(4-methoxy-phenyl)-3-trifluoromethyl...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(c(F)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O3S/c1-27-12-5-2-10(3-6-12)14-9-16(17(19,20)21)23-24(14)11-4-7-15(13(18)8-11)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
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n/an/a 1.35E+4n/an/an/an/an/an/a



Dr Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against human Prostaglandin G/H synthase 2


J Med Chem 46: 3975-84 (2003)


Article DOI: 10.1021/jm020563g
BindingDB Entry DOI: 10.7270/Q2HD7V29
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 1.53E+4n/an/an/an/an/an/a



Dr Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against Prostaglandin G/H synthase 1 from ram seminal vesicles


J Med Chem 46: 3975-84 (2003)


Article DOI: 10.1021/jm020563g
BindingDB Entry DOI: 10.7270/Q2HD7V29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50133024
PNG
(3-Fluoro-4-[5-(4-methylsulfanyl-phenyl)-3-trifluor...)
Show SMILES CSc1ccc(cc1)-c1cc(nn1-c1ccc(cc1F)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O2S2/c1-27-11-4-2-10(3-5-11)15-9-16(17(19,20)21)23-24(15)14-7-6-12(8-13(14)18)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
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n/an/a 2.43E+4n/an/an/an/an/an/a



Dr Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against Prostaglandin G/H synthase 1 from ram seminal vesicles


J Med Chem 46: 3975-84 (2003)


Article DOI: 10.1021/jm020563g
BindingDB Entry DOI: 10.7270/Q2HD7V29
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50133025
PNG
(3-Fluoro-4-[5-(4-methoxy-phenyl)-3-trifluoromethyl...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(cc1F)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O3S/c1-27-11-4-2-10(3-5-11)15-9-16(17(19,20)21)23-24(15)14-7-6-12(8-13(14)18)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
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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 inhibition of the compound against Prostaglandin G/H synthase 1 from ram seminal vesicles


J Med Chem 46: 3975-84 (2003)


Article DOI: 10.1021/jm020563g
BindingDB Entry DOI: 10.7270/Q2HD7V29
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50133026
PNG
(2-Fluoro-4-[5-(4-methoxy-phenyl)-3-trifluoromethyl...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(c(F)c1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O3S/c1-27-12-5-2-10(3-6-12)14-9-16(17(19,20)21)23-24(14)11-4-7-15(13(18)8-11)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
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n/an/a>1.70E+5n/an/an/an/an/an/a



Dr Reddy's Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against Prostaglandin G/H synthase 1 from ram seminal vesicles


J Med Chem 46: 3975-84 (2003)


Article DOI: 10.1021/jm020563g
BindingDB Entry DOI: 10.7270/Q2HD7V29
More data for this
Ligand-Target Pair