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PubMed code 28089698

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
Prostaglandin E synthase/G/H synthase 2


(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 640n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)

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


(Homo sapiens (Human))
BDBM50235073
PNG
(CHEMBL4098802)
Show SMILES Clc1ccc(OCC(=O)N\N=C2\SCC(=O)N2Cc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C18H15Cl2N3O3S/c19-13-6-7-15(14(20)8-13)26-10-16(24)21-22-18-23(17(25)11-27-18)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,21,24)/b22-18+
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n/an/a 3.29E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 3.87E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50235072
PNG
(CHEMBL4070457)
Show SMILES CCc1ccc(cc1)N1C(=O)CS\C1=N\NC(=O)COc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H17Cl2N3O3S/c1-2-12-3-6-14(7-4-12)24-18(26)11-28-19(24)23-22-17(25)10-27-16-8-5-13(20)9-15(16)21/h3-9H,2,10-11H2,1H3,(H,22,25)/b23-19+
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n/an/a 6.93E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)

More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 8.13E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)

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


(Homo sapiens (Human))
BDBM50235074
PNG
(CHEMBL4100043)
Show SMILES Clc1ccc(OCC(=O)N\N=C2\SCC(=O)N2c2ccc(Br)cc2)c(Cl)c1
Show InChI InChI=1S/C17H12BrCl2N3O3S/c18-10-1-4-12(5-2-10)23-16(25)9-27-17(23)22-21-15(24)8-26-14-6-3-11(19)7-13(14)20/h1-7H,8-9H2,(H,21,24)/b22-17+
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n/an/a 9.58E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)

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 2.54E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)

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


(Homo sapiens (Human))
BDBM50235073
PNG
(CHEMBL4098802)
Show SMILES Clc1ccc(OCC(=O)N\N=C2\SCC(=O)N2Cc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C18H15Cl2N3O3S/c19-13-6-7-15(14(20)8-13)26-10-16(24)21-22-18-23(17(25)11-27-18)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,21,24)/b22-18+
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n/an/a 9.54E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50235072
PNG
(CHEMBL4070457)
Show SMILES CCc1ccc(cc1)N1C(=O)CS\C1=N\NC(=O)COc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H17Cl2N3O3S/c1-2-12-3-6-14(7-4-12)24-18(26)11-28-19(24)23-22-17(25)10-27-16-8-5-13(20)9-15(16)21/h3-9H,2,10-11H2,1H3,(H,22,25)/b23-19+
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n/an/a 1.13E+5n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50235074
PNG
(CHEMBL4100043)
Show SMILES Clc1ccc(OCC(=O)N\N=C2\SCC(=O)N2c2ccc(Br)cc2)c(Cl)c1
Show InChI InChI=1S/C17H12BrCl2N3O3S/c18-10-1-4-12(5-2-10)23-16(25)9-27-17(23)22-21-15(24)8-26-14-6-3-11(19)7-13(14)20/h1-7H,8-9H2,(H,21,24)/b22-17+
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PubMed
n/an/a 1.35E+5n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%