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PubMed code 17656360

Compile data set for download or QSAR
Found 16 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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Article
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n/an/a 85n/an/an/an/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22572
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |r|
Show InChI InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1
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n/an/a 100n/an/an/an/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
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/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22574
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)CCSC)c2c1 |r|
Show InChI InChI=1S/C24H27ClN2O4S/c1-15-20(13-23(29)26-18(14-28)10-11-32-3)21-12-19(31-2)8-9-22(21)27(15)24(30)16-4-6-17(25)7-5-16/h4-9,12,18,28H,10-11,13-14H2,1-3H3,(H,26,29)/t18-/m1/s1
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n/an/a 250n/an/an/an/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
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/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22573
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |r|
Show InChI InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1
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n/an/a 280n/an/an/an/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM22573
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |r|
Show InChI InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1
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n/an/a 350n/an/an/an/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
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/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22575
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)CCSC)c2c1 |r|
Show InChI InChI=1S/C24H27ClN2O4S/c1-15-20(13-23(29)26-18(14-28)10-11-32-3)21-12-19(31-2)8-9-22(21)27(15)24(30)16-4-6-17(25)7-5-16/h4-9,12,18,28H,10-11,13-14H2,1-3H3,(H,26,29)/t18-/m0/s1
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n/an/a 1.00E+3n/an/an/an/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
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<1.30E+3n/an/an/an/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM22575
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)CCSC)c2c1 |r|
Show InChI InChI=1S/C24H27ClN2O4S/c1-15-20(13-23(29)26-18(14-28)10-11-32-3)21-12-19(31-2)8-9-22(21)27(15)24(30)16-4-6-17(25)7-5-16/h4-9,12,18,28H,10-11,13-14H2,1-3H3,(H,26,29)/t18-/m0/s1
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n/an/a 2.30E+3n/an/an/an/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
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/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
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/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM22574
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)CCSC)c2c1 |r|
Show InChI InChI=1S/C24H27ClN2O4S/c1-15-20(13-23(29)26-18(14-28)10-11-32-3)21-12-19(31-2)8-9-22(21)27(15)24(30)16-4-6-17(25)7-5-16/h4-9,12,18,28H,10-11,13-14H2,1-3H3,(H,26,29)/t18-/m1/s1
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n/an/a 5.10E+4n/an/an/an/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM22572
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |r|
Show InChI InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1
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n/an/a 5.90E+4n/an/an/an/a8.037



Michigan State University



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test co mpounds for 20 min and then analyzed for remaining COX activity by t...


J Biol Chem 282: 28096-105 (2007)


Article DOI: 10.1074/jbc.M701335200
BindingDB Entry DOI: 10.7270/Q2R49P2D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%