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Compile Data Set for Download or QSAR

Found 98 hits from Center in Molecular Toxicology and The Vanderbilt Cancer Center   
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))
BDBM50068160
PNG
(Acetic acid 2-hept-2-ynylsulfanyl-phenyl ester | C...)
Show SMILES CCCCC#CCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C15H18O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3
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n/an/a 800n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068166
PNG
(Acetic acid 2-heptylsulfanyl-phenyl ester | CHEMBL...)
Show SMILES CCCCCCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C15H22O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-6,9,12H2,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068198
PNG
(Acetic acid 2-hex-2-ynylsulfanyl-phenyl ester | CH...)
Show SMILES CCCC#CCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C14H16O2S/c1-3-4-5-8-11-17-14-10-7-6-9-13(14)16-12(2)15/h6-7,9-10H,3-4,11H2,1-2H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068177
PNG
(Acetic acid 2-hexylsulfanyl-phenyl ester | CHEMBL1...)
Show SMILES CCCCCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C14H20O2S/c1-3-4-5-8-11-17-14-10-7-6-9-13(14)16-12(2)15/h6-7,9-10H,3-5,8,11H2,1-2H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068195
PNG
(Acetic acid 2-pentylsulfanyl-phenyl ester | CHEMBL...)
Show SMILES CCCCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C13H18O2S/c1-3-4-7-10-16-13-9-6-5-8-12(13)15-11(2)14/h5-6,8-9H,3-4,7,10H2,1-2H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068174
PNG
(Acetic acid 2-pent-2-ynylsulfanyl-phenyl ester | C...)
Show SMILES CCC#CCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C13H14O2S/c1-3-4-7-10-16-13-9-6-5-8-12(13)15-11(2)14/h5-6,8-9H,3,10H2,1-2H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068195
PNG
(Acetic acid 2-pentylsulfanyl-phenyl ester | CHEMBL...)
Show SMILES CCCCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C13H18O2S/c1-3-4-7-10-16-13-9-6-5-8-12(13)15-11(2)14/h5-6,8-9H,3-4,7,10H2,1-2H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068166
PNG
(Acetic acid 2-heptylsulfanyl-phenyl ester | CHEMBL...)
Show SMILES CCCCCCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C15H22O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-6,9,12H2,1-2H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068194
PNG
(Acetic acid 2-hept-3-ynylsulfanyl-phenyl ester | C...)
Show SMILES CCCC#CCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C15H18O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-4,9,12H2,1-2H3
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n/an/a 6.50E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068205
PNG
(Acetic acid 2-oct-2-ynylsulfanyl-phenyl ester | CH...)
Show SMILES CCCCCC#CCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C16H20O2S/c1-3-4-5-6-7-10-13-19-16-12-9-8-11-15(16)18-14(2)17/h8-9,11-12H,3-6,13H2,1-2H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068183
PNG
(Acetic acid 2-(1-methyl-hept-2-ynylsulfanyl)-pheny...)
Show SMILES CCCCC#CC(C)Sc1ccccc1OC(C)=O
Show InChI InChI=1S/C16H20O2S/c1-4-5-6-7-10-13(2)19-16-12-9-8-11-15(16)18-14(3)17/h8-9,11-13H,4-6H2,1-3H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068190
PNG
(Acetic acid 2-(2-butoxy-ethylsulfanyl)-phenyl este...)
Show SMILES CCCCOCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C14H20O3S/c1-3-4-9-16-10-11-18-14-8-6-5-7-13(14)17-12(2)15/h5-8H,3-4,9-11H2,1-2H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068177
PNG
(Acetic acid 2-hexylsulfanyl-phenyl ester | CHEMBL1...)
Show SMILES CCCCCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C14H20O2S/c1-3-4-5-8-11-17-14-10-7-6-9-13(14)16-12(2)15/h6-7,9-10H,3-5,8,11H2,1-2H3
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n/an/a 8.00E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068178
PNG
(Acetic acid 2-(5-bromo-pentylsulfanyl)-phenyl este...)
Show SMILES CC(=O)Oc1ccccc1SCCCCCBr
Show InChI InChI=1S/C13H17BrO2S/c1-11(15)16-12-7-3-4-8-13(12)17-10-6-2-5-9-14/h3-4,7-8H,2,5-6,9-10H2,1H3
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n/an/a 9.50E+3n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068189
PNG
(Acetic acid 2-(6-iodo-hexylsulfanyl)-phenyl ester ...)
Show SMILES CC(=O)Oc1ccccc1SCCCCCCI
Show InChI InChI=1S/C14H19IO2S/c1-12(16)17-13-8-4-5-9-14(13)18-11-7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068161
PNG
(Acetic acid 2-[((E)-hept-2-enyl)sulfanyl]-phenyl e...)
Show SMILES CCCC\C=C\CSc1ccccc1OC(C)=O
Show InChI InChI=1S/C15H20O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h6-11H,3-5,12H2,1-2H3/b9-6+
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n/an/a 1.10E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068180
PNG
(Acetic acid 2-(6-bromo-hexylsulfanyl)-phenyl ester...)
Show SMILES CC(=O)Oc1ccccc1SCCCCCCBr
Show InChI InChI=1S/C14H19BrO2S/c1-12(16)17-13-8-4-5-9-14(13)18-11-7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068185
PNG
(Acetic acid 2-heptylselanyl-phenyl ester | CHEMBL3...)
Show SMILES CCCCCCC[Se]c1ccccc1OC(C)=O
Show InChI InChI=1S/C15H22O2Se/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-6,9,12H2,1-2H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068185
PNG
(Acetic acid 2-heptylselanyl-phenyl ester | CHEMBL3...)
Show SMILES CCCCCCC[Se]c1ccccc1OC(C)=O
Show InChI InChI=1S/C15H22O2Se/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-6,9,12H2,1-2H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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n/an/a 1.25E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068198
PNG
(Acetic acid 2-hex-2-ynylsulfanyl-phenyl ester | CH...)
Show SMILES CCCC#CCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C14H16O2S/c1-3-4-5-8-11-17-14-10-7-6-9-13(14)16-12(2)15/h6-7,9-10H,3-4,11H2,1-2H3
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n/an/a 1.40E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068183
PNG
(Acetic acid 2-(1-methyl-hept-2-ynylsulfanyl)-pheny...)
Show SMILES CCCCC#CC(C)Sc1ccccc1OC(C)=O
Show InChI InChI=1S/C16H20O2S/c1-4-5-6-7-10-13(2)19-16-12-9-8-11-15(16)18-14(3)17/h8-9,11-13H,4-6H2,1-3H3
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n/an/a 1.50E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068160
PNG
(Acetic acid 2-hept-2-ynylsulfanyl-phenyl ester | C...)
Show SMILES CCCCC#CCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C15H18O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3
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n/an/a 1.70E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068194
PNG
(Acetic acid 2-hept-3-ynylsulfanyl-phenyl ester | C...)
Show SMILES CCCC#CCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C15H18O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-4,9,12H2,1-2H3
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n/an/a 1.80E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068172
PNG
(Acetic acid 2-but-2-ynylsulfanyl-phenyl ester | CH...)
Show SMILES CC#CCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C12H12O2S/c1-3-4-9-15-12-8-6-5-7-11(12)14-10(2)13/h5-8H,9H2,1-2H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068174
PNG
(Acetic acid 2-pent-2-ynylsulfanyl-phenyl ester | C...)
Show SMILES CCC#CCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C13H14O2S/c1-3-4-7-10-16-13-9-6-5-8-12(13)15-11(2)14/h5-6,8-9H,3,10H2,1-2H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068201
PNG
(Bromo-acetic acid 2-hept-2-ynylsulfanyl-phenyl est...)
Show SMILES CCCCC#CCSc1ccccc1OC(=O)CBr
Show InChI InChI=1S/C15H17BrO2S/c1-2-3-4-5-8-11-19-14-10-7-6-9-13(14)18-15(17)12-16/h6-7,9-10H,2-4,11-12H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068190
PNG
(Acetic acid 2-(2-butoxy-ethylsulfanyl)-phenyl este...)
Show SMILES CCCCOCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C14H20O3S/c1-3-4-9-16-10-11-18-14-8-6-5-7-13(14)17-12(2)15/h5-8H,3-4,9-11H2,1-2H3
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n/an/a 2.20E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068161
PNG
(Acetic acid 2-[((E)-hept-2-enyl)sulfanyl]-phenyl e...)
Show SMILES CCCC\C=C\CSc1ccccc1OC(C)=O
Show InChI InChI=1S/C15H20O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h6-11H,3-5,12H2,1-2H3/b9-6+
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n/an/a 2.20E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068187
PNG
(Acetic acid 2-prop-2-ynylsulfanyl-phenyl ester | C...)
Show SMILES CC(=O)Oc1ccccc1SCC#C
Show InChI InChI=1S/C11H10O2S/c1-3-8-14-11-7-5-4-6-10(11)13-9(2)12/h1,4-7H,8H2,2H3
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n/an/a 2.50E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068180
PNG
(Acetic acid 2-(6-bromo-hexylsulfanyl)-phenyl ester...)
Show SMILES CC(=O)Oc1ccccc1SCCCCCCBr
Show InChI InChI=1S/C14H19BrO2S/c1-12(16)17-13-8-4-5-9-14(13)18-11-7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3
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n/an/a 2.50E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068201
PNG
(Bromo-acetic acid 2-hept-2-ynylsulfanyl-phenyl est...)
Show SMILES CCCCC#CCSc1ccccc1OC(=O)CBr
Show InChI InChI=1S/C15H17BrO2S/c1-2-3-4-5-8-11-19-14-10-7-6-9-13(14)18-15(17)12-16/h6-7,9-10H,2-4,11-12H2,1H3
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n/an/a 2.60E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068205
PNG
(Acetic acid 2-oct-2-ynylsulfanyl-phenyl ester | CH...)
Show SMILES CCCCCC#CCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C16H20O2S/c1-3-4-5-6-7-10-13-19-16-12-9-8-11-15(16)18-14(2)17/h8-9,11-12H,3-6,13H2,1-2H3
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n/an/a 3.30E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068200
PNG
(Acetic acid 2-butylsulfanyl-phenyl ester | CHEMBL1...)
Show SMILES CCCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C12H16O2S/c1-3-4-9-15-12-8-6-5-7-11(12)14-10(2)13/h5-8H,3-4,9H2,1-2H3
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n/an/a 3.40E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068178
PNG
(Acetic acid 2-(5-bromo-pentylsulfanyl)-phenyl este...)
Show SMILES CC(=O)Oc1ccccc1SCCCCCBr
Show InChI InChI=1S/C13H17BrO2S/c1-11(15)16-12-7-3-4-8-13(12)17-10-6-2-5-9-14/h3-4,7-8H,2,5-6,9-10H2,1H3
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n/an/a 3.40E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068172
PNG
(Acetic acid 2-but-2-ynylsulfanyl-phenyl ester | CH...)
Show SMILES CC#CCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C12H12O2S/c1-3-4-9-15-12-8-6-5-7-11(12)14-10(2)13/h5-8H,9H2,1-2H3
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n/an/a 3.50E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068169
PNG
(Acetic acid 2-cyclohexylsulfanyl-phenyl ester | CH...)
Show SMILES CC(=O)Oc1ccccc1SC1CCCCC1
Show InChI InChI=1S/C14H18O2S/c1-11(15)16-13-9-5-6-10-14(13)17-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068165
PNG
(Acetic acid 2-octylsulfanyl-phenyl ester | CHEMBL1...)
Show SMILES CCCCCCCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C16H24O2S/c1-3-4-5-6-7-10-13-19-16-12-9-8-11-15(16)18-14(2)17/h8-9,11-12H,3-7,10,13H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068199
PNG
(Acetic acid 2-(heptane-1-sulfonyl)-phenyl ester | ...)
Show SMILES CCCCCCCS(=O)(=O)c1ccccc1OC(C)=O
Show InChI InChI=1S/C15H22O4S/c1-3-4-5-6-9-12-20(17,18)15-11-8-7-10-14(15)19-13(2)16/h7-8,10-11H,3-6,9,12H2,1-2H3
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Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068192
PNG
(Acetic acid 2-cycloheptylsulfanyl-phenyl ester | C...)
Show SMILES CC(=O)Oc1ccccc1SC1CCCCCC1
Show InChI InChI=1S/C15H20O2S/c1-12(16)17-14-10-6-7-11-15(14)18-13-8-4-2-3-5-9-13/h6-7,10-11,13H,2-5,8-9H2,1H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068200
PNG
(Acetic acid 2-butylsulfanyl-phenyl ester | CHEMBL1...)
Show SMILES CCCCSc1ccccc1OC(C)=O
Show InChI InChI=1S/C12H16O2S/c1-3-4-9-15-12-8-6-5-7-11(12)14-10(2)13/h5-8H,3-4,9H2,1-2H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068207
PNG
(Acetic acid 2-(heptane-1-sulfinyl)-phenyl ester | ...)
Show SMILES CCCCCCCS(=O)c1ccccc1OC(C)=O
Show InChI InChI=1S/C15H22O3S/c1-3-4-5-6-9-12-19(17)15-11-8-7-10-14(15)18-13(2)16/h7-8,10-11H,3-6,9,12H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068204
PNG
(Acetic acid 2-heptyloxy-phenyl ester | CHEMBL14564...)
Show SMILES CCCCCCCOc1ccccc1OC(C)=O
Show InChI InChI=1S/C15H22O3/c1-3-4-5-6-9-12-17-14-10-7-8-11-15(14)18-13(2)16/h7-8,10-11H,3-6,9,12H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068207
PNG
(Acetic acid 2-(heptane-1-sulfinyl)-phenyl ester | ...)
Show SMILES CCCCCCCS(=O)c1ccccc1OC(C)=O
Show InChI InChI=1S/C15H22O3S/c1-3-4-5-6-9-12-19(17)15-11-8-7-10-14(15)18-13(2)16/h7-8,10-11H,3-6,9,12H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068191
PNG
(Acetic acid 2-hept-2-ynyloxy-phenyl ester | CHEMBL...)
Show SMILES CCCCC#CCOc1ccccc1OC(C)=O
Show InChI InChI=1S/C15H18O3/c1-3-4-5-6-9-12-17-14-10-7-8-11-15(14)18-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068196
PNG
(CHEMBL145283 | Propionic acid 2-hept-2-ynylsulfany...)
Show SMILES CCCCC#CCSc1ccccc1OC(=O)CC
Show InChI InChI=1S/C16H20O2S/c1-3-5-6-7-10-13-19-15-12-9-8-11-14(15)18-16(17)4-2/h8-9,11-12H,3-6,13H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068204
PNG
(Acetic acid 2-heptyloxy-phenyl ester | CHEMBL14564...)
Show SMILES CCCCCCCOc1ccccc1OC(C)=O
Show InChI InChI=1S/C15H22O3/c1-3-4-5-6-9-12-17-14-10-7-8-11-15(14)18-13(2)16/h7-8,10-11H,3-6,9,12H2,1-2H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068176
PNG
(Acetic acid 2-(heptyl-methyl-amino)-phenyl ester |...)
Show SMILES CCCCCCCN(C)c1ccccc1OC(C)=O
Show InChI InChI=1S/C16H25NO2/c1-4-5-6-7-10-13-17(3)15-11-8-9-12-16(15)19-14(2)18/h8-9,11-12H,4-7,10,13H2,1-3H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50068187
PNG
(Acetic acid 2-prop-2-ynylsulfanyl-phenyl ester | C...)
Show SMILES CC(=O)Oc1ccccc1SCC#C
Show InChI InChI=1S/C11H10O2S/c1-3-8-14-11-7-5-4-6-10(11)13-9(2)12/h1,4-7H,8H2,2H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50068182
PNG
(Amino-acetic acid 2-hept-2-ynylsulfanyl-phenyl est...)
Show SMILES CCCCC#CCSc1ccccc1OC(=O)CN
Show InChI InChI=1S/C15H19NO2S/c1-2-3-4-5-8-11-19-14-10-7-6-9-13(14)18-15(17)12-16/h6-7,9-10H,2-4,11-12,16H2,1H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Center in Molecular Toxicology and The Vanderbilt Cancer Center

Curated by ChEMBL


Assay Description
Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 4800-18 (1998)


Article DOI: 10.1021/jm980303s
BindingDB Entry DOI: 10.7270/Q2959GQR
More data for this
Ligand-Target Pair
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