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PubMed code 20954731

Compile data set for download or QSAR
Found 18 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))
BDBM50330857
PNG
(2-(2-fluoro-4-(((1,2-trans)-2-hydroxycyclopentyl)m...)
Show SMILES CC(C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1F |r|
Show InChI InChI=1S/C15H19FO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11,14,17H,2-4,7H2,1H3,(H,18,19)/t9?,11-,14+/m1/s1
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n/an/a 600n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50140321
PNG
((S)-2-[4-((1R,2S)-2-Hydroxy-cyclopentylmethyl)-phe...)
Show SMILES C[C@H](C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
Show InChI InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50330856
PNG
(2-(2-bromo-4-(((1,2-trans)-2-hydroxycyclopentyl)me...)
Show SMILES CC(C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1Br |r|
Show InChI InChI=1S/C15H19BrO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11,14,17H,2-4,7H2,1H3,(H,18,19)/t9?,11-,14+/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50140321
PNG
((S)-2-[4-((1R,2S)-2-Hydroxy-cyclopentylmethyl)-phe...)
Show SMILES C[C@H](C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
Show InChI InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50330857
PNG
(2-(2-fluoro-4-(((1,2-trans)-2-hydroxycyclopentyl)m...)
Show SMILES CC(C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1F |r|
Show InChI InChI=1S/C15H19FO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11,14,17H,2-4,7H2,1H3,(H,18,19)/t9?,11-,14+/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50330854
PNG
(2-(4-(((1,2-cis)-2-hydroxycyclopentyl)methyl)pheny...)
Show SMILES CC(C(O)=O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1 |r|
Show InChI InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10?,13-,14-/m0/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50330852
PNG
(2-(2-bromo-4-(((1,2-cis)-2-hydroxycyclopentyl)meth...)
Show SMILES CC(C(O)=O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1Br |r|
Show InChI InChI=1S/C15H19BrO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11,14,17H,2-4,7H2,1H3,(H,18,19)/t9?,11-,14-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50330855
PNG
(2-(2-fluoro-4-(((1,2-cis)-2-hydroxycyclopentyl)met...)
Show SMILES CC(C(O)=O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1F |r|
Show InChI InChI=1S/C15H19FO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11,14,17H,2-4,7H2,1H3,(H,18,19)/t9?,11-,14-/m0/s1
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n/an/a 7.70E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50330856
PNG
(2-(2-bromo-4-(((1,2-trans)-2-hydroxycyclopentyl)me...)
Show SMILES CC(C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1Br |r|
Show InChI InChI=1S/C15H19BrO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11,14,17H,2-4,7H2,1H3,(H,18,19)/t9?,11-,14+/m1/s1
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n/an/a 8.50E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50330853
PNG
(CHEMBL66552 | Sodium; 2-[4-(2-oxo-cyclopentylmethy...)
Show SMILES CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1
Show InChI InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/p-1
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n/an/a 1.01E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50330854
PNG
(2-(4-(((1,2-cis)-2-hydroxycyclopentyl)methyl)pheny...)
Show SMILES CC(C(O)=O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1 |r|
Show InChI InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10?,13-,14-/m0/s1
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n/an/a 1.22E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50330851
PNG
(CHEMBL1275921 | fluoro loxoprofen)
Show SMILES CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1F
Show InChI InChI=1S/C15H17FO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11H,2-4,7H2,1H3,(H,18,19)/p-1
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n/an/a 1.43E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50330853
PNG
(CHEMBL66552 | Sodium; 2-[4-(2-oxo-cyclopentylmethy...)
Show SMILES CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1
Show InChI InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/p-1
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n/an/a 2.35E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50330851
PNG
(CHEMBL1275921 | fluoro loxoprofen)
Show SMILES CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1F
Show InChI InChI=1S/C15H17FO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11H,2-4,7H2,1H3,(H,18,19)/p-1
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n/an/a 2.42E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50330850
PNG
(CHEMBL1275940 | bromoloxoprofen)
Show SMILES CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1Br
Show InChI InChI=1S/C15H17BrO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11H,2-4,7H2,1H3,(H,18,19)/p-1
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n/an/a 3.03E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50330852
PNG
(2-(2-bromo-4-(((1,2-cis)-2-hydroxycyclopentyl)meth...)
Show SMILES CC(C(O)=O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1Br |r|
Show InChI InChI=1S/C15H19BrO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11,14,17H,2-4,7H2,1H3,(H,18,19)/t9?,11-,14-/m0/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50330855
PNG
(2-(2-fluoro-4-(((1,2-cis)-2-hydroxycyclopentyl)met...)
Show SMILES CC(C(O)=O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1F |r|
Show InChI InChI=1S/C15H19FO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11,14,17H,2-4,7H2,1H3,(H,18,19)/t9?,11-,14-/m0/s1
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n/an/a 4.80E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50330850
PNG
(CHEMBL1275940 | bromoloxoprofen)
Show SMILES CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1Br
Show InChI InChI=1S/C15H17BrO3/c1-9(15(18)19)12-6-5-10(8-13(12)16)7-11-3-2-4-14(11)17/h5-6,8-9,11H,2-4,7H2,1H3,(H,18,19)/p-1
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n/an/a 6.53E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA


J Med Chem 53: 7879-82 (2010)


Article DOI: 10.1021/jm101116s
BindingDB Entry DOI: 10.7270/Q2WS8TGV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%