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PDB code 4PH9

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 44 hits 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
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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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7.20E+3n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(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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9.00E+3n/an/an/an/an/an/an/an/a



Faculdade de Ci�ncias e Tecnologia-UNL

Curated by ChEMBL


Assay Description
Inhibition of sheep placental cotyledons COX2


J Med Chem 54: 8555-62 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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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9.90E+3n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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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>1.00E+4n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 100n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition activity against recombinant human Prostaglandin G/H synthase 2


J Med Chem 40: 819-24 (1997)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](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)/t10-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



Shanghai Haini Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in LPS-stimulated and PMA-treated human U937 cells assessed as PGE2 production after 15 mins by ELISA


Bioorg Med Chem Lett 21: 3578-82 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)

  (549/550 > 99%)
(Mus musculus (Mouse))
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 860n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay


Bioorg Med Chem Lett 24: 1958-62 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem Lett 20: 896-902 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem 17: 5182-8 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 55: 688-96 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem Lett 21: 6074-80 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immuno assay


Bioorg Med Chem Lett 21: 3951-6 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 4544-9 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immuno assay


Bioorg Med Chem Lett 20: 2168-73 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


Bioorg Med Chem Lett 23: 163-8 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2

  (486/550 = 88%)
(Bos taurus)
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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of bovine COX2 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem Lett 19: 584-8 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 9694-8 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(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 1.10E+3n/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 15: 4767-74 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of the compound against COX-2 enzyme


J Med Chem 48: 4061-7 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 1.35E+3n/an/an/an/an/an/a



Faculdade de Ci�ncias e Tecnologia-UNL

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus system


J Med Chem 54: 8555-62 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 1.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2


J Med Chem 54: 1356-64 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(Ovis aries (Sheep))
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](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)/t10-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 4.30E+3n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in absence of porcine liver est...


ACS Med Chem Lett 5: 983-8 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 6.20E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood after 15 mins


Bioorg Med Chem 15: 4876-90 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)

  (484/550 = 88%)
(Homo sapiens (Human))
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 7.20E+3n/an/an/an/an/an/a



Beni-Suef University



Assay Description
The ability of the test compounds to inhibit ovine COX01 and human recombinant COX-2 was determined using an enzyme immuno assay (EIA) kit according ...


Bioorg Chem 63: 13-23 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 8.00E+3n/an/an/an/an/an/a



Universidad de Santiago



Assay Description
Approximately 2 g of either COX-1 or COX-2 was added to buffer containing 100 M AA, 0.1 M Tris-HCl buffer (pH 8.0), 5 mM EDTA, 2 mM phenol, and 1 ...


Chem Biol Drug Des 86: 114-21 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 8.00E+3n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 3.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration (in microM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.


J Med Chem 41: 1112-23 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 3.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase 2 (COX-2).


J Med Chem 41: 1124-37 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 3.00E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


J Med Chem 41: 3515-29 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 3.00E+4n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins pri...


Bioorg Med Chem Lett 24: 1958-62 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 3.60E+4n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay


J Med Chem 55: 8807-26 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 8.00E+4n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 assessed as residual activity by measuring formation of 12-HHT from arachidonic acid by HPLC analysis


Bioorg Med Chem 19: 5372-82 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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 8.00E+4n/an/an/an/an/an/a



ZAFES/LiFF/Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 after 5 mins


J Med Chem 53: 4691-700 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(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 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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(Ovis aries (Sheep))
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](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)/t10-/m0/s1
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n/an/a 2.66E+5n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of the compound against sheep placenta Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 14: 979-82 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(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 3.70E+5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of sheep placental cotyledons COX2 assessed as PGE2 production


J Nat Prod 61: 2-7 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)

  (482/550 = 88%)
(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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PubMed
n/an/a 1.03E+6n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of sheep placental cotyledons COX2 assessed as PGE2 production preincubated for 10 mins


J Nat Prod 61: 2-7 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase

  (485/550 = 88%)
(Homo sapiens (human))
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 1.03E+6n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of COX2-catalyzed prostaglandin biosynthesis after 10 mins of preincubation


J Nat Prod 61: 1212-5 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output