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PubMed code 15780608

Compile data set for download or QSAR
Found 12 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


(Ovis aries (Sheep))
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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Article
PubMed
n/an/a 2.05E+3n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against Prostaglandin G/H synthase 2 from sheep placenta at 100 uM


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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PubMed
n/an/a 9.70E+3n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50163745
PNG
(4,40-(1E,10E)-2,20-(Isoxazole-3,5-diyl)bis(ethene-...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)on2)ccc1O
Show InChI InChI=1S/C21H19NO5/c1-25-20-11-14(5-9-18(20)23)3-7-16-13-17(27-22-16)8-4-15-6-10-19(24)21(12-15)26-2/h3-13,23-24H,1-2H3/b7-3+,8-4+
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n/an/a 1.07E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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PubMed
n/an/a 1.11E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50359629
PNG
(TROLOX)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O
Show InChI InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
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PubMed
n/an/a 1.31E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Anti-oxidant activity in DPPH radical scavenging assay; n=3-4


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 1.44E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against Prostaglandin G/H synthase 1 of ram seminal vesicles at 100 uM


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50163747
PNG
(4-((E)-2-{5-[(E)-2-(4-Hydroxy-phenyl)-vinyl]-1H-py...)
Show SMILES COc1cc(C=Cc2cc(C=Cc3ccc(O)cc3)n[nH]2)ccc1O |w:5.4,11.11|
Show InChI InChI=1S/C20H18N2O3/c1-25-20-12-15(6-11-19(20)24)3-8-17-13-16(21-22-17)7-2-14-4-9-18(23)10-5-14/h2-13,23-24H,1H3,(H,21,22)
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n/an/a 1.55E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50163743
PNG
(4-((E)-2-{5-[(E)-2-(4-Hydroxy-phenyl)-vinyl]-isoxa...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)cc3)on2)ccc1O
Show InChI InChI=1S/C20H17NO4/c1-24-20-12-15(6-11-19(20)23)2-7-16-13-18(25-21-16)10-5-14-3-8-17(22)9-4-14/h2-13,22-23H,1H3/b7-2+,10-5+
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n/an/a 1.90E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50163744
PNG
((1E,4Z,6E)-5-Hydroxy-1-(4-hydroxy-3-methoxy-phenyl...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O |w:6.6,13.13|
Show InChI InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3
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n/an/a 2.14E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50163746
PNG
(4-((E)-2-{3-[(E)-2-(4-hydroxyphenyl)vinyl]-1H-pyra...)
Show SMILES Oc1ccc(\C=C\c2cc(\C=C\c3ccc(O)cc3)[nH]n2)cc1
Show InChI InChI=1S/C19H16N2O2/c22-18-9-3-14(4-10-18)1-7-16-13-17(21-20-16)8-2-15-5-11-19(23)12-6-15/h1-13,22-23H,(H,20,21)/b7-1+,8-2+
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n/an/a 3.24E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50059989
PNG
((1E,4Z,6E)-5-Hydroxy-1,7-bis-(4-hydroxy-phenyl)-he...)
Show SMILES Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)cc1 |w:12.11,5.4|
Show InChI InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2
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n/an/a 3.64E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Anti-oxidant activity in DPPH radicak scavenging assay; n=3-4


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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Article
PubMed
n/an/a 2.66E+5n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibitory concentration against Prostaglandin G/H synthase 2 from sheep placenta at 100 uM


Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%