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PubMed code 16647258

Compile data set for download or QSAR
Found 11 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))
BDBM50150211
PNG
(3-(2,4-Difluoro-phenoxy)-2-(4-methanesulfonyl-phen...)
Show SMILES Cc1cc(=O)c(Oc2ccc(F)cc2F)c(o1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C19H14F2O5S/c1-11-9-16(22)19(26-17-8-5-13(20)10-15(17)21)18(25-11)12-3-6-14(7-4-12)27(2,23)24/h3-10H,1-2H3
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Article
PubMed
n/an/a 80n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50150226
PNG
(3-(4-Bromo-2-fluoro-phenoxy)-2-(4-methanesulfonyl-...)
Show SMILES Cc1cc(=O)c(Oc2ccc(Br)cc2F)c(o1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C19H14BrFO5S/c1-11-9-16(22)19(26-17-8-5-13(20)10-15(17)21)18(25-11)12-3-6-14(7-4-12)27(2,23)24/h3-10H,1-2H3
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n/an/a 150n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50150185
PNG
(3-(4-Chloro-2-fluoro-phenoxy)-2-(4-methanesulfonyl...)
Show SMILES Cc1cc(=O)c(Oc2ccc(Cl)cc2F)c(o1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C19H14ClFO5S/c1-11-9-16(22)19(26-17-8-5-13(20)10-15(17)21)18(25-11)12-3-6-14(7-4-12)27(2,23)24/h3-10H,1-2H3
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n/an/a 200n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50186097
PNG
((R)-3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-(met...)
Show SMILES Cc1cc(=O)c(Oc2ccc(Br)cc2F)c(o1)-c1ccc(cc1)S(C)=O
Show InChI InChI=1S/C19H14BrFO4S/c1-11-9-16(22)19(25-17-8-5-13(20)10-15(17)21)18(24-11)12-3-6-14(7-4-12)26(2)23/h3-10H,1-2H3
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n/an/a 200n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50186096
PNG
((R)-3-(4-chloro-2-fluorophenoxy)-6-methyl-2-(4-(me...)
Show SMILES Cc1cc(=O)c(Oc2ccc(Cl)cc2F)c(o1)-c1ccc(cc1)[S@](C)=O |r|
Show InChI InChI=1S/C19H14ClFO4S/c1-11-9-16(22)19(25-17-8-5-13(20)10-15(17)21)18(24-11)12-3-6-14(7-4-12)26(2)23/h3-10H,1-2H3/t26-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50186097
PNG
((R)-3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-(met...)
Show SMILES Cc1cc(=O)c(Oc2ccc(Br)cc2F)c(o1)-c1ccc(cc1)S(C)=O
Show InChI InChI=1S/C19H14BrFO4S/c1-11-9-16(22)19(25-17-8-5-13(20)10-15(17)21)18(24-11)12-3-6-14(7-4-12)26(2)23/h3-10H,1-2H3
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n/an/a 570n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50186096
PNG
((R)-3-(4-chloro-2-fluorophenoxy)-6-methyl-2-(4-(me...)
Show SMILES Cc1cc(=O)c(Oc2ccc(Cl)cc2F)c(o1)-c1ccc(cc1)[S@](C)=O |r|
Show InChI InChI=1S/C19H14ClFO4S/c1-11-9-16(22)19(25-17-8-5-13(20)10-15(17)21)18(24-11)12-3-6-14(7-4-12)26(2)23/h3-10H,1-2H3/t26-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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 |t:11|
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 760n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50072064
PNG
(5-Chloro-3-(4-methanesulfonyl-phenyl)-6''-methyl-[...)
Show SMILES Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
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n/an/a 810n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50186095
PNG
((R)-3-(2,4-difluorophenoxy)-6-methyl-2-(4-(methyls...)
Show SMILES Cc1cc(=O)c(Oc2ccc(F)cc2F)c(o1)-c1ccc(cc1)[S@@](C)=O |r|
Show InChI InChI=1S/C19H14F2O4S/c1-11-9-16(22)19(25-17-8-5-13(20)10-15(17)21)18(24-11)12-3-6-14(7-4-12)26(2)23/h3-10H,1-2H3/t26-/m1/s1
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n/an/a 920n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50186095
PNG
((R)-3-(2,4-difluorophenoxy)-6-methyl-2-(4-(methyls...)
Show SMILES Cc1cc(=O)c(Oc2ccc(F)cc2F)c(o1)-c1ccc(cc1)[S@@](C)=O |r|
Show InChI InChI=1S/C19H14F2O4S/c1-11-9-16(22)19(25-17-8-5-13(20)10-15(17)21)18(24-11)12-3-6-14(7-4-12)26(2)23/h3-10H,1-2H3/t26-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood


Bioorg Med Chem Lett 16: 3605-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.101
BindingDB Entry DOI: 10.7270/Q22B8XND
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%