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Compile Data Set for Download or QSAR

Found 10 hits with Last Name = 'aguayo-ortiz' and Initial = 'r'   
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 (cyclooxygenase)


(Ovis aries (Sheep))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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Article
PubMed
n/an/a 535n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate addition inc...


Bioorg Med Chem Lett 26: 1411-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.069
BindingDB Entry DOI: 10.7270/Q2X92D52
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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Article
PubMed
n/an/a 996n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate ...


Bioorg Med Chem Lett 26: 1411-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.069
BindingDB Entry DOI: 10.7270/Q2X92D52
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50147005
PNG
(CHEMBL3765737)
Show SMILES COC(=O)c1cc(\C=C\c2cc(O)cc(O)c2)ccc1O
Show InChI InChI=1S/C16H14O5/c1-21-16(20)14-8-10(4-5-15(14)19)2-3-11-6-12(17)9-13(18)7-11/h2-9,17-19H,1H3/b3-2+
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate ...


Bioorg Med Chem Lett 26: 1411-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.069
BindingDB Entry DOI: 10.7270/Q2X92D52
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM23928
PNG
(1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]be...)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1
Show InChI InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+
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n/an/a 1.23E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate addition inc...


Bioorg Med Chem Lett 26: 1411-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.069
BindingDB Entry DOI: 10.7270/Q2X92D52
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM23928
PNG
(1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]be...)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1
Show InChI InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+
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Article
PubMed
n/an/a 1.67E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate ...


Bioorg Med Chem Lett 26: 1411-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.069
BindingDB Entry DOI: 10.7270/Q2X92D52
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50147006
PNG
(CHEMBL3763742)
Show SMILES OC(=O)c1cc(\C=C\c2cc(O)cc(O)c2)ccc1O
Show InChI InChI=1S/C15H12O5/c16-11-5-10(6-12(17)8-11)2-1-9-3-4-14(18)13(7-9)15(19)20/h1-8,16-18H,(H,19,20)/b2-1+
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate addition inc...


Bioorg Med Chem Lett 26: 1411-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.069
BindingDB Entry DOI: 10.7270/Q2X92D52
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50147005
PNG
(CHEMBL3765737)
Show SMILES COC(=O)c1cc(\C=C\c2cc(O)cc(O)c2)ccc1O
Show InChI InChI=1S/C16H14O5/c1-21-16(20)14-8-10(4-5-15(14)19)2-3-11-6-12(17)9-13(18)7-11/h2-9,17-19H,1H3/b3-2+
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PubMed
n/an/a 4.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate addition inc...


Bioorg Med Chem Lett 26: 1411-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.069
BindingDB Entry DOI: 10.7270/Q2X92D52
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50147006
PNG
(CHEMBL3763742)
Show SMILES OC(=O)c1cc(\C=C\c2cc(O)cc(O)c2)ccc1O
Show InChI InChI=1S/C15H12O5/c16-11-5-10(6-12(17)8-11)2-1-9-3-4-14(18)13(7-9)15(19)20/h1-8,16-18H,(H,19,20)/b2-1+
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n/an/a 1.03E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate ...


Bioorg Med Chem Lett 26: 1411-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.069
BindingDB Entry DOI: 10.7270/Q2X92D52
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50147007
PNG
(CHEMBL1095380)
Show SMILES OC(=O)c1cc(\C=C\c2ccc(O)cc2)ccc1O
Show InChI InChI=1S/C15H12O4/c16-12-6-3-10(4-7-12)1-2-11-5-8-14(17)13(9-11)15(18)19/h1-9,16-17H,(H,18,19)/b2-1+
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PubMed
n/an/a 4.21E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate addition inc...


Bioorg Med Chem Lett 26: 1411-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.069
BindingDB Entry DOI: 10.7270/Q2X92D52
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50147007
PNG
(CHEMBL1095380)
Show SMILES OC(=O)c1cc(\C=C\c2ccc(O)cc2)ccc1O
Show InChI InChI=1S/C15H12O4/c16-12-6-3-10(4-7-12)1-2-11-5-8-14(17)13(9-11)15(18)19/h1-9,16-17H,(H,18,19)/b2-1+
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 using arachidonic acid as substrate assessed as PGE2 production preincubated for 10 mins followed by substrate ...


Bioorg Med Chem Lett 26: 1411-5 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.069
BindingDB Entry DOI: 10.7270/Q2X92D52
More data for this
Ligand-Target Pair