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PubMed code 20970223

Compile data set for download or QSAR
Found 10 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 1


(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 260n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of human platelets COX1 after 2 mins

Eur J Med Chem 45: 6027-38 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.001
BindingDB Entry DOI: 10.7270/Q25Q4WCM
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a<300n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 45 mins

Eur J Med Chem 45: 6027-38 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.001
BindingDB Entry DOI: 10.7270/Q25Q4WCM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50332956
PNG
((2RS,4R)-2-(1-phenyl-3-p-tolyl-1H-pyrazol-4-yl)thi...)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C1N[C@@H](CS1)C(N)=O)-c1ccccc1 |r|
Show InChI InChI=1S/C20H20N4OS/c1-13-7-9-14(10-8-13)18-16(20-22-17(12-26-20)19(21)25)11-24(23-18)15-5-3-2-4-6-15/h2-11,17,20,22H,12H2,1H3,(H2,21,25)/t17-,20?/m0/s1
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n/an/a 380n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 45 mins

Eur J Med Chem 45: 6027-38 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.001
BindingDB Entry DOI: 10.7270/Q25Q4WCM
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50332955
PNG
((2RS,4R)-2-(1,3-diphenyl-1H-pyrazol-4-yl)thiazolid...)
Show SMILES NC(=O)[C@@H]1CSC(N1)c1cn(nc1-c1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C19H18N4OS/c20-18(24)16-12-25-19(21-16)15-11-23(14-9-5-2-6-10-14)22-17(15)13-7-3-1-4-8-13/h1-11,16,19,21H,12H2,(H2,20,24)/t16-,19?/m0/s1
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n/an/a 470n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 45 mins

Eur J Med Chem 45: 6027-38 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.001
BindingDB Entry DOI: 10.7270/Q25Q4WCM
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50332954
PNG
((2RS,4R)-2-(1-phenyl-3-p-tolyl-1H-pyrazol-4-yl)thi...)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C1N[C@@H](CS1)C(O)=O)-c1ccccc1 |r|
Show InChI InChI=1S/C20H19N3O2S/c1-13-7-9-14(10-8-13)18-16(19-21-17(12-26-19)20(24)25)11-23(22-18)15-5-3-2-4-6-15/h2-11,17,19,21H,12H2,1H3,(H,24,25)/t17-,19?/m0/s1
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n/an/a 940n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 45 mins

Eur J Med Chem 45: 6027-38 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.001
BindingDB Entry DOI: 10.7270/Q25Q4WCM
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 2.63E+3n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 45 mins

Eur J Med Chem 45: 6027-38 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.001
BindingDB Entry DOI: 10.7270/Q25Q4WCM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50332954
PNG
((2RS,4R)-2-(1-phenyl-3-p-tolyl-1H-pyrazol-4-yl)thi...)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C1N[C@@H](CS1)C(O)=O)-c1ccccc1 |r|
Show InChI InChI=1S/C20H19N3O2S/c1-13-7-9-14(10-8-13)18-16(19-21-17(12-26-19)20(24)25)11-23(22-18)15-5-3-2-4-6-15/h2-11,17,19,21H,12H2,1H3,(H,24,25)/t17-,19?/m0/s1
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n/an/a 9.62E+4n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of human platelets COX1 after 2 mins

Eur J Med Chem 45: 6027-38 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.001
BindingDB Entry DOI: 10.7270/Q25Q4WCM
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of human platelets COX1 after 2 mins

Eur J Med Chem 45: 6027-38 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.001
BindingDB Entry DOI: 10.7270/Q25Q4WCM
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50332956
PNG
((2RS,4R)-2-(1-phenyl-3-p-tolyl-1H-pyrazol-4-yl)thi...)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C1N[C@@H](CS1)C(N)=O)-c1ccccc1 |r|
Show InChI InChI=1S/C20H20N4OS/c1-13-7-9-14(10-8-13)18-16(20-22-17(12-26-20)19(21)25)11-24(23-18)15-5-3-2-4-6-15/h2-11,17,20,22H,12H2,1H3,(H2,21,25)/t17-,20?/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of human platelets COX1 after 2 mins

Eur J Med Chem 45: 6027-38 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.001
BindingDB Entry DOI: 10.7270/Q25Q4WCM
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50332955
PNG
((2RS,4R)-2-(1,3-diphenyl-1H-pyrazol-4-yl)thiazolid...)
Show SMILES NC(=O)[C@@H]1CSC(N1)c1cn(nc1-c1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C19H18N4OS/c20-18(24)16-12-25-19(21-16)15-11-23(14-9-5-2-6-10-14)22-17(15)13-7-3-1-4-8-13/h1-11,16,19,21H,12H2,(H2,20,24)/t16-,19?/m0/s1
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Alexandria University

Curated by ChEMBL


Assay Description
Inhibition of human platelets COX1 after 2 mins

Eur J Med Chem 45: 6027-38 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.001
BindingDB Entry DOI: 10.7270/Q25Q4WCM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%