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Compile Data Set for Download or QSAR

Found 18 hits from Beni-Suef University; Ibn Sina National College for Medical Studies   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclooxygenase


(Homo sapiens (human))
BDBM222457
PNG
((E)-4-[2-(4-Chlorophenyl)-5-oxo-4-(3,4,5-trimethox...)
Show SMILES COc1cc(\C=C2\N=C(N(C2=O)c2ccc(cc2)S(N)(=O)=O)c2ccc(Cl)cc2)cc(OC)c1OC
Show InChI InChI=1S/C25H22ClN3O6S/c1-33-21-13-15(14-22(34-2)23(21)35-3)12-20-25(30)29(18-8-10-19(11-9-18)36(27,31)32)24(28-20)16-4-6-17(26)7-5-16/h4-14H,1-3H3,(H2,27,31,32)/b20-12+
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n/an/a 420n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222461
PNG
((E)-4-[2-(4-Chloro-phenyl)-4-(4-nitrobenzylidene)-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)\C(=C/c2ccc(cc2)[N+]([O-])=O)N=C1c1ccc(Cl)cc1
Show InChI InChI=1S/C22H15ClN4O5S/c23-16-5-3-15(4-6-16)21-25-20(13-14-1-7-18(8-2-14)27(29)30)22(28)26(21)17-9-11-19(12-10-17)33(24,31)32/h1-13H,(H2,24,31,32)/b20-13+
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n/an/a 520n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222460
PNG
((E)-4-[2-(4-Chlorophenyl)-4-(3,4-dimethoxybenzylid...)
Show SMILES COc1ccc(\C=C2\N=C(N(C2=O)c2ccc(cc2)S(N)(=O)=O)c2ccc(Cl)cc2)cc1OC
Show InChI InChI=1S/C24H20ClN3O5S/c1-32-21-12-3-15(14-22(21)33-2)13-20-24(29)28(18-8-10-19(11-9-18)34(26,30)31)23(27-20)16-4-6-17(25)7-5-16/h3-14H,1-2H3,(H2,26,30,31)/b20-13+
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n/an/a 550n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222458
PNG
((E)-4-[2-(4-Chlorophenyl)-5-oxo-4-(4-trifluorometh...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)\C(=C/c2ccc(cc2)C(F)(F)F)N=C1c1ccc(Cl)cc1
Show InChI InChI=1S/C23H15ClF3N3O3S/c24-17-7-3-15(4-8-17)21-29-20(13-14-1-5-16(6-2-14)23(25,26)27)22(31)30(21)18-9-11-19(12-10-18)34(28,32)33/h1-13H,(H2,28,32,33)/b20-13+
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n/an/a 620n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
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 840n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM222462
PNG
((E)-4-[4-(2-Chlorobenzylidene)-2-(4-chlorophenyl)-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)\C(=C/c2ccccc2Cl)N=C1c1ccc(Cl)cc1
Show InChI InChI=1S/C22H15Cl2N3O3S/c23-16-7-5-14(6-8-16)21-26-20(13-15-3-1-2-4-19(15)24)22(28)27(21)17-9-11-18(12-10-17)31(25,29)30/h1-13H,(H2,25,29,30)/b20-13+
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n/an/a 860n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222459
PNG
((E)-4-[2-(4-Chlorophenyl)-4-(2,3-dimethoxybenzylid...)
Show SMILES COc1cccc(\C=C2\N=C(N(C2=O)c2ccc(cc2)S(N)(=O)=O)c2ccc(Cl)cc2)c1OC
Show InChI InChI=1S/C24H20ClN3O5S/c1-32-21-5-3-4-16(22(21)33-2)14-20-24(29)28(18-10-12-19(13-11-18)34(26,30)31)23(27-20)15-6-8-17(25)9-7-15/h3-14H,1-2H3,(H2,26,30,31)/b20-14+
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n/an/a 920n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222463
PNG
((E)-4-[4-(4-Chlorobenzylidene)-2-(4-chlorophenyl)-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)\C(=C/c2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
Show InChI InChI=1S/C22H15Cl2N3O3S/c23-16-5-1-14(2-6-16)13-20-22(28)27(18-9-11-19(12-10-18)31(25,29)30)21(26-20)15-3-7-17(24)8-4-15/h1-13H,(H2,25,29,30)/b20-13+
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n/an/a 1.14E+3n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM222464
PNG
((E)-4-[2-(4-Chlorophenyl)-4-(4-methylbenzylidene)-...)
Show SMILES Cc1ccc(\C=C2\N=C(N(C2=O)c2ccc(cc2)S(N)(=O)=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C23H18ClN3O3S/c1-15-2-4-16(5-3-15)14-21-23(28)27(19-10-12-20(13-11-19)31(25,29)30)22(26-21)17-6-8-18(24)9-7-17/h2-14H,1H3,(H2,25,29,30)/b21-14+
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n/an/a 1.97E+3n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM222460
PNG
((E)-4-[2-(4-Chlorophenyl)-4-(3,4-dimethoxybenzylid...)
Show SMILES COc1ccc(\C=C2\N=C(N(C2=O)c2ccc(cc2)S(N)(=O)=O)c2ccc(Cl)cc2)cc1OC
Show InChI InChI=1S/C24H20ClN3O5S/c1-32-21-12-3-15(14-22(21)33-2)13-20-24(29)28(18-8-10-19(11-9-18)34(26,30)31)23(27-20)16-4-6-17(25)7-5-16/h3-14H,1-2H3,(H2,26,30,31)/b20-13+
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n/an/a 3.85E+3n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM222461
PNG
((E)-4-[2-(4-Chloro-phenyl)-4-(4-nitrobenzylidene)-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)\C(=C/c2ccc(cc2)[N+]([O-])=O)N=C1c1ccc(Cl)cc1
Show InChI InChI=1S/C22H15ClN4O5S/c23-16-5-3-15(4-6-16)21-25-20(13-14-1-7-18(8-2-14)27(29)30)22(28)26(21)17-9-11-19(12-10-17)33(24,31)32/h1-13H,(H2,24,31,32)/b20-13+
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n/an/a 4.52E+3n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM222457
PNG
((E)-4-[2-(4-Chlorophenyl)-5-oxo-4-(3,4,5-trimethox...)
Show SMILES COc1cc(\C=C2\N=C(N(C2=O)c2ccc(cc2)S(N)(=O)=O)c2ccc(Cl)cc2)cc(OC)c1OC
Show InChI InChI=1S/C25H22ClN3O6S/c1-33-21-13-15(14-22(34-2)23(21)35-3)12-20-25(30)29(18-8-10-19(11-9-18)36(27,31)32)24(28-20)16-4-6-17(26)7-5-16/h4-14H,1-3H3,(H2,27,31,32)/b20-12+
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n/an/a 4.52E+3n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM222459
PNG
((E)-4-[2-(4-Chlorophenyl)-4-(2,3-dimethoxybenzylid...)
Show SMILES COc1cccc(\C=C2\N=C(N(C2=O)c2ccc(cc2)S(N)(=O)=O)c2ccc(Cl)cc2)c1OC
Show InChI InChI=1S/C24H20ClN3O5S/c1-32-21-5-3-4-16(22(21)33-2)14-20-24(29)28(18-10-12-19(13-11-18)34(26,30)31)23(27-20)15-6-8-17(25)9-7-15/h3-14H,1-2H3,(H2,26,30,31)/b20-14+
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n/an/a 6.28E+3n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM222458
PNG
((E)-4-[2-(4-Chlorophenyl)-5-oxo-4-(4-trifluorometh...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)\C(=C/c2ccc(cc2)C(F)(F)F)N=C1c1ccc(Cl)cc1
Show InChI InChI=1S/C23H15ClF3N3O3S/c24-17-7-3-15(4-8-17)21-29-20(13-14-1-5-16(6-2-14)23(25,26)27)22(31)30(21)18-9-11-19(12-10-18)34(28,32)33/h1-13H,(H2,28,32,33)/b20-13+
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n/an/a 6.74E+3n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
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 7.23E+3n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM222462
PNG
((E)-4-[4-(2-Chlorobenzylidene)-2-(4-chlorophenyl)-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)\C(=C/c2ccccc2Cl)N=C1c1ccc(Cl)cc1
Show InChI InChI=1S/C22H15Cl2N3O3S/c23-16-7-5-14(6-8-16)21-26-20(13-15-3-1-2-4-19(15)24)22(28)27(21)17-9-11-18(12-10-17)31(25,29)30/h1-13H,(H2,25,29,30)/b20-13+
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n/an/a 7.86E+3n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM222463
PNG
((E)-4-[4-(4-Chlorobenzylidene)-2-(4-chlorophenyl)-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)\C(=C/c2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
Show InChI InChI=1S/C22H15Cl2N3O3S/c23-16-5-1-14(2-6-16)13-20-22(28)27(18-9-11-19(12-10-18)31(25,29)30)21(26-20)15-3-7-17(24)8-4-15/h1-13H,(H2,25,29,30)/b20-13+
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n/an/a 8.62E+3n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM222464
PNG
((E)-4-[2-(4-Chlorophenyl)-4-(4-methylbenzylidene)-...)
Show SMILES Cc1ccc(\C=C2\N=C(N(C2=O)c2ccc(cc2)S(N)(=O)=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C23H18ClN3O3S/c1-15-2-4-16(5-3-15)14-21-23(28)27(19-10-12-20(13-11-19)31(25,29)30)22(26-21)17-6-8-18(24)9-7-17/h2-14H,1H3,(H2,25,29,30)/b21-14+
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n/an/a 1.05E+4n/an/an/an/an/an/a



Beni-Suef University; Ibn Sina National College for Medical Studies



Assay Description
The ability of the test compounds 10a-h listed in Table 1 to inhibit ovine COX-1 and human recombinant COX-2 (IC50 value, mM) was determined using an...


Bioorg Chem 72: 123-129 (2017)


Article DOI: 10.1016/j.bioorg.2017.04.002
BindingDB Entry DOI: 10.7270/Q2MS3RMF
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Ligand-Target Pair