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Articleid 3898

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
Cyclooxygenase


(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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PDB
n/an/a 60n/an/an/an/an/an/a



Shahid Beheshti University



Assay Description
The ability of the test compounds to inhibit ovine COX-1 and COX-2 was determined using chemiluminescent enzyme assays kit according to our previousl...


Med Chem Res 19: 782-793 (2009)


BindingDB Entry DOI: 10.7270/Q2T72G2X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM93103
PNG
(COX inhibitor, 5a)
Show SMILES O=C1COC(N1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H15NO2/c18-15-12-19-16(14-9-5-2-6-10-14)17(15)11-13-7-3-1-4-8-13/h1-10,16H,11-12H2
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UniChem
n/an/a 210n/an/an/an/an/an/a



Shahid Beheshti University



Assay Description
The ability of the test compounds to inhibit ovine COX-1 and COX-2 was determined using chemiluminescent enzyme assays kit according to our previousl...


Med Chem Res 19: 782-793 (2009)


BindingDB Entry DOI: 10.7270/Q2T72G2X
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM93105
PNG
(COX inhibitor, 8)
Show SMILES CC1OC(N(Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C17H17NO2/c1-13-16(19)18(12-14-8-4-2-5-9-14)17(20-13)15-10-6-3-7-11-15/h2-11,13,17H,12H2,1H3
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UniChem
n/an/a 270n/an/an/an/an/an/a



Shahid Beheshti University



Assay Description
The ability of the test compounds to inhibit ovine COX-1 and COX-2 was determined using chemiluminescent enzyme assays kit according to our previousl...


Med Chem Res 19: 782-793 (2009)


BindingDB Entry DOI: 10.7270/Q2T72G2X
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM93104
PNG
(COX inhibitor, 5b)
Show SMILES O=C1CSC(N1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H15NOS/c18-15-12-19-16(14-9-5-2-6-10-14)17(15)11-13-7-3-1-4-8-13/h1-10,16H,11-12H2
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n/an/a 320n/an/an/an/an/an/a



Shahid Beheshti University



Assay Description
The ability of the test compounds to inhibit ovine COX-1 and COX-2 was determined using chemiluminescent enzyme assays kit according to our previousl...


Med Chem Res 19: 782-793 (2009)


BindingDB Entry DOI: 10.7270/Q2T72G2X
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM93106
PNG
(COX inhibitor, 9)
Show SMILES CC1SC(N(Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C17H17NOS/c1-13-16(19)18(12-14-8-4-2-5-9-14)17(20-13)15-10-6-3-7-11-15/h2-11,13,17H,12H2,1H3
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PC cid
PC sid
UniChem
n/an/a 340n/an/an/an/an/an/a



Shahid Beheshti University



Assay Description
The ability of the test compounds to inhibit ovine COX-1 and COX-2 was determined using chemiluminescent enzyme assays kit according to our previousl...


Med Chem Res 19: 782-793 (2009)


BindingDB Entry DOI: 10.7270/Q2T72G2X
More data for this
Ligand-Target Pair
Cyclooxygenase


(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 2.43E+4n/an/an/an/an/an/a



Shahid Beheshti University



Assay Description
The ability of the test compounds to inhibit ovine COX-1 and COX-2 was determined using chemiluminescent enzyme assays kit according to our previousl...


Med Chem Res 19: 782-793 (2009)


BindingDB Entry DOI: 10.7270/Q2T72G2X
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM93106
PNG
(COX inhibitor, 9)
Show SMILES CC1SC(N(Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C17H17NOS/c1-13-16(19)18(12-14-8-4-2-5-9-14)17(20-13)15-10-6-3-7-11-15/h2-11,13,17H,12H2,1H3
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PC cid
PC sid
UniChem
n/an/a 7.56E+4n/an/an/an/an/an/a



Shahid Beheshti University



Assay Description
The ability of the test compounds to inhibit ovine COX-1 and COX-2 was determined using chemiluminescent enzyme assays kit according to our previousl...


Med Chem Res 19: 782-793 (2009)


BindingDB Entry DOI: 10.7270/Q2T72G2X
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM93105
PNG
(COX inhibitor, 8)
Show SMILES CC1OC(N(Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C17H17NO2/c1-13-16(19)18(12-14-8-4-2-5-9-14)17(20-13)15-10-6-3-7-11-15/h2-11,13,17H,12H2,1H3
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UniChem
n/an/a 8.59E+4n/an/an/an/an/an/a



Shahid Beheshti University



Assay Description
The ability of the test compounds to inhibit ovine COX-1 and COX-2 was determined using chemiluminescent enzyme assays kit according to our previousl...


Med Chem Res 19: 782-793 (2009)


BindingDB Entry DOI: 10.7270/Q2T72G2X
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM93104
PNG
(COX inhibitor, 5b)
Show SMILES O=C1CSC(N1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H15NOS/c18-15-12-19-16(14-9-5-2-6-10-14)17(15)11-13-7-3-1-4-8-13/h1-10,16H,11-12H2
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UniChem
n/an/a>1.00E+5n/an/an/an/an/an/a



Shahid Beheshti University



Assay Description
The ability of the test compounds to inhibit ovine COX-1 and COX-2 was determined using chemiluminescent enzyme assays kit according to our previousl...


Med Chem Res 19: 782-793 (2009)


BindingDB Entry DOI: 10.7270/Q2T72G2X
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM93103
PNG
(COX inhibitor, 5a)
Show SMILES O=C1COC(N1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H15NO2/c18-15-12-19-16(14-9-5-2-6-10-14)17(15)11-13-7-3-1-4-8-13/h1-10,16H,11-12H2
MMDB

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UniChem
n/an/a>1.00E+5n/an/an/an/an/an/a



Shahid Beheshti University



Assay Description
The ability of the test compounds to inhibit ovine COX-1 and COX-2 was determined using chemiluminescent enzyme assays kit according to our previousl...


Med Chem Res 19: 782-793 (2009)


BindingDB Entry DOI: 10.7270/Q2T72G2X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%