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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50032632   
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))
BDBM50332341
PNG
(1-(5-(2-(benzyloxy)phenyl)-3-(4-(methylsulfonyl)ph...)
Show SMILES CC(=O)N1N=C(CC1c1ccccc1OCc1ccccc1)c1ccc(cc1)S(C)(=O)=O |c:4|
Show InChI InChI=1S/C25H24N2O4S/c1-18(28)27-24(16-23(26-27)20-12-14-21(15-13-20)32(2,29)30)22-10-6-7-11-25(22)31-17-19-8-4-3-5-9-19/h3-15,24H,16-17H2,1-2H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50332344
PNG
(1-(3-(4-(methylsulfonyl)phenyl)-5-p-tolyl-4,5-dihy...)
Show SMILES CC(=O)N1N=C(CC1c1ccc(C)cc1)c1ccc(cc1)S(C)(=O)=O |c:4|
Show InChI InChI=1S/C19H20N2O3S/c1-13-4-6-16(7-5-13)19-12-18(20-21(19)14(2)22)15-8-10-17(11-9-15)25(3,23)24/h4-11,19H,12H2,1-3H3
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n/an/a 6.77E+3n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50332342
PNG
(1-(5-(4-methoxyphenyl)-3-(4-(methylsulfonyl)phenyl...)
Show SMILES COc1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(cc1)S(C)(=O)=O |c:11|
Show InChI InChI=1S/C19H20N2O4S/c1-13(22)21-19(15-4-8-16(25-2)9-5-15)12-18(20-21)14-6-10-17(11-7-14)26(3,23)24/h4-11,19H,12H2,1-3H3
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n/an/a 7.61E+3n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50332339
PNG
(5-(4-chlorophenyl)-3-(4-(methylsulfonyl)phenyl)-4,...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=NN(C(C1)c1ccc(Cl)cc1)C(N)=S |t:11|
Show InChI InChI=1S/C17H16ClN3O2S2/c1-25(22,23)14-8-4-11(5-9-14)15-10-16(21(20-15)17(19)24)12-2-6-13(18)7-3-12/h2-9,16H,10H2,1H3,(H2,19,24)
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n/an/a 9.35E+3n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50332345
PNG
(1-(5-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)...)
Show SMILES CC(=O)N1N=C(CC1c1ccc(F)cc1)c1ccc(cc1)S(C)(=O)=O |c:4|
Show InChI InChI=1S/C18H17FN2O3S/c1-12(22)21-18(14-3-7-15(19)8-4-14)11-17(20-21)13-5-9-16(10-6-13)25(2,23)24/h3-10,18H,11H2,1-2H3
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n/an/a 1.96E+4n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50332343
PNG
(1-(3-(4-(methylsulfonyl)phenyl)-5-(4-(trifluoromet...)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)S(C)(=O)=O |c:4|
Show InChI InChI=1S/C19H17F3N2O3S/c1-12(25)24-18(14-3-7-15(8-4-14)19(20,21)22)11-17(23-24)13-5-9-16(10-6-13)28(2,26)27/h3-10,18H,11H2,1-2H3
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n/an/a 1.98E+4n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50332346
PNG
(1-(5-(4-chlorophenyl)-3-(4-(methylsulfonyl)phenyl)...)
Show SMILES CC(=O)N1N=C(CC1c1ccc(Cl)cc1)c1ccc(cc1)S(C)(=O)=O |c:4|
Show InChI InChI=1S/C18H17ClN2O3S/c1-12(22)21-18(14-3-7-15(19)8-4-14)11-17(20-21)13-5-9-16(10-6-13)25(2,23)24/h3-10,18H,11H2,1-2H3
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n/an/a 2.17E+4n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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n/an/a 2.36E+4n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50332338
PNG
(3-(4-(methylsulfonyl)phenyl)-5-p-tolyl-4,5-dihydro...)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(N)=S)c1ccc(cc1)S(C)(=O)=O |c:10|
Show InChI InChI=1S/C18H19N3O2S2/c1-12-3-5-14(6-4-12)17-11-16(20-21(17)18(19)24)13-7-9-15(10-8-13)25(2,22)23/h3-10,17H,11H2,1-2H3,(H2,19,24)
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n/an/a 3.19E+4n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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 3.52E+4n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50332340
PNG
(3-(4-(methylsulfonyl)phenyl)-5-phenyl-4,5-dihydro-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=NN(C(C1)c1ccccc1)C(N)=S |t:11|
Show InChI InChI=1S/C17H17N3O2S2/c1-24(21,22)14-9-7-12(8-10-14)15-11-16(20(19-15)17(18)23)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H2,18,23)
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n/an/a 5.03E+4n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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n/an/a 1.26E+5n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 2.31E+5n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell


Eur J Med Chem 45: 6135-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.005
BindingDB Entry DOI: 10.7270/Q2PV6KMT
More data for this
Ligand-Target Pair