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PubMed code 15887968

Compile data set for download or QSAR
Found 13 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))
BDBM22577
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@H](CO)c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C27H25ClN2O4/c1-17-22(15-26(32)29-24(16-31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-25(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14,24,31H,15-16H2,1-2H3,(H,29,32)/t24-/m1/s1
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n/an/a 85n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50112536
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@@H](CO)C(C)C)c2c1
Show InChI InChI=1S/C24H27ClN2O4/c1-14(2)21(13-28)26-23(29)12-19-15(3)27(22-10-9-18(31-4)11-20(19)22)24(30)16-5-7-17(25)8-6-16/h5-11,14,21,28H,12-13H2,1-4H3,(H,26,29)/t21-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22569
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@H](C)CO)c2c1 |r|
Show InChI InChI=1S/C22H23ClN2O4/c1-13(12-26)24-21(27)11-18-14(2)25(20-9-8-17(29-3)10-19(18)20)22(28)15-4-6-16(23)7-5-15/h4-10,13,26H,11-12H2,1-3H3,(H,24,27)/t13-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50112532
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NC(C)(C)CO)c2c1
Show InChI InChI=1S/C23H25ClN2O4/c1-14-18(12-21(28)25-23(2,3)13-27)19-11-17(30-4)9-10-20(19)26(14)22(29)15-5-7-16(24)8-6-15/h5-11,27H,12-13H2,1-4H3,(H,25,28)
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n/an/a 190n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22571
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@@H](C)CO)c2c1 |r|
Show InChI InChI=1S/C22H23ClN2O4/c1-13(12-26)24-21(27)11-18-14(2)25(20-9-8-17(29-3)10-19(18)20)22(28)15-4-6-16(23)7-5-15/h4-10,13,26H,11-12H2,1-3H3,(H,24,27)/t13-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50112542
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@H](CO)C(C)C)c2c1
Show InChI InChI=1S/C24H27ClN2O4/c1-14(2)21(13-28)26-23(29)12-19-15(3)27(22-10-9-18(31-4)11-20(19)22)24(30)16-5-7-17(25)8-6-16/h5-11,14,21,28H,12-13H2,1-4H3,(H,26,29)/t21-/m1/s1
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n/an/a 370n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50112542
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@H](CO)C(C)C)c2c1
Show InChI InChI=1S/C24H27ClN2O4/c1-14(2)21(13-28)26-23(29)12-19-15(3)27(22-10-9-18(31-4)11-20(19)22)24(30)16-5-7-17(25)8-6-16/h5-11,14,21,28H,12-13H2,1-4H3,(H,26,29)/t21-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against ovine Prostaglandin G/H synthase 1 (COX-1)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22576
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@@H](CO)c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C27H25ClN2O4/c1-17-22(15-26(32)29-24(16-31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-25(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14,24,31H,15-16H2,1-2H3,(H,29,32)/t24-/m0/s1
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n/an/a 440n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM22571
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@@H](C)CO)c2c1 |r|
Show InChI InChI=1S/C22H23ClN2O4/c1-13(12-26)24-21(27)11-18-14(2)25(20-9-8-17(29-3)10-19(18)20)22(28)15-4-6-16(23)7-5-15/h4-10,13,26H,11-12H2,1-3H3,(H,24,27)/t13-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against ovine Prostaglandin G/H synthase 1 (COX-1)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50112532
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NC(C)(C)CO)c2c1
Show InChI InChI=1S/C23H25ClN2O4/c1-14-18(12-21(28)25-23(2,3)13-27)19-11-17(30-4)9-10-20(19)26(14)22(29)15-5-7-16(24)8-6-15/h5-11,27H,12-13H2,1-4H3,(H,25,28)
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n/an/a 800n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against ovine Prostaglandin G/H synthase 1 (COX-1)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM22569
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@H](C)CO)c2c1 |r|
Show InChI InChI=1S/C22H23ClN2O4/c1-13(12-26)24-21(27)11-18-14(2)25(20-9-8-17(29-3)10-19(18)20)22(28)15-4-6-16(23)7-5-15/h4-10,13,26H,11-12H2,1-3H3,(H,24,27)/t13-/m1/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against ovine Prostaglandin G/H synthase 1 (COX-1)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM22576
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@@H](CO)c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C27H25ClN2O4/c1-17-22(15-26(32)29-24(16-31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-25(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14,24,31H,15-16H2,1-2H3,(H,29,32)/t24-/m0/s1
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n/an/a 4.70E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against ovine Prostaglandin G/H synthase 1 (COX-1)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50112536
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N[C@@H](CO)C(C)C)c2c1
Show InChI InChI=1S/C24H27ClN2O4/c1-14(2)21(13-28)26-23(29)12-19-15(3)27(22-10-9-18(31-4)11-20(19)22)24(30)16-5-7-17(25)8-6-16/h5-11,14,21,28H,12-13H2,1-4H3,(H,26,29)/t21-/m0/s1
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n/an/a>6.30E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory concentration against ovine Prostaglandin G/H synthase 1 (COX-1)


J Med Chem 48: 3613-20 (2005)


Article DOI: 10.1021/jm0494164
BindingDB Entry DOI: 10.7270/Q2J102PQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%