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Compile Data Set for Download or QSAR

Found 22 hits from Bangalore University   
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))
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 1.20E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50106343
PNG
(CHEMBL3596280)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]2CCCC[C@H]2ON=C1CN1CCN(CC1)c1ccc(OC)cc1
Show InChI InChI=1S/C27H35N3O3/c1-31-22-11-7-20(8-12-22)27-24-5-3-4-6-26(24)33-28-25(27)19-29-15-17-30(18-16-29)21-9-13-23(32-2)14-10-21/h7-14,24,26-27H,3-6,15-19H2,1-2H3/t24-,26+,27+/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50106341
PNG
(CHEMBL3596282)
Show SMILES COc1ccc(cc1)N1CCN(CC2=NO[C@@H]3CCCC[C@@H]3[C@H]2c2ccccc2)CC1
Show InChI InChI=1S/C26H33N3O2/c1-30-22-13-11-21(12-14-22)29-17-15-28(16-18-29)19-24-26(20-7-3-2-4-8-20)23-9-5-6-10-25(23)31-27-24/h2-4,7-8,11-14,23,25-26H,5-6,9-10,15-19H2,1H3/t23-,25+,26+/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50106342
PNG
(CHEMBL3596281)
Show SMILES COc1ccc(cc1)N1CCN(CC2=NOC(C)(C)CC2c2ccccc2)CC1
Show InChI InChI=1S/C24H31N3O2/c1-24(2)17-22(19-7-5-4-6-8-19)23(25-29-24)18-26-13-15-27(16-14-26)20-9-11-21(28-3)12-10-20/h4-12,22H,13-18H2,1-3H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50106333
PNG
(CHEMBL3596289)
Show SMILES CC1(C)CC(C(Cn2c3ccccc3c3ccccc23)=NO1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClN2O/c1-25(2)15-21(17-11-13-18(26)14-12-17)22(27-29-25)16-28-23-9-5-3-7-19(23)20-8-4-6-10-24(20)28/h3-14,21H,15-16H2,1-2H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50106338
PNG
(CHEMBL3596285)
Show SMILES CC1(C)CC(C(CN2CCC(CC2)c2noc3cc(F)ccc23)=NO1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H27ClFN3O2/c1-25(2)14-21(16-3-5-18(26)6-4-16)22(28-32-25)15-30-11-9-17(10-12-30)24-20-8-7-19(27)13-23(20)31-29-24/h3-8,13,17,21H,9-12,14-15H2,1-2H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50106339
PNG
(CHEMBL3596284)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC2=NO[C@@H]3CCCC[C@@H]3[C@H]2c2ccccc2)CC1
Show InChI InChI=1S/C27H30FN3O2/c28-20-10-11-22-25(16-20)33-30-27(22)19-12-14-31(15-13-19)17-23-26(18-6-2-1-3-7-18)21-8-4-5-9-24(21)32-29-23/h1-3,6-7,10-11,16,19,21,24,26H,4-5,8-9,12-15,17H2/t21-,24+,26+/m0/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50106335
PNG
(CHEMBL3596288)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]2CCCC[C@H]2ON=C1Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C28H28N2O2/c1-31-20-16-14-19(15-17-20)28-23-10-4-7-13-27(23)32-29-24(28)18-30-25-11-5-2-8-21(25)22-9-3-6-12-26(22)30/h2-3,5-6,8-9,11-12,14-17,23,27-28H,4,7,10,13,18H2,1H3/t23-,27+,28+/m0/s1
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n/an/a 5.90E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50106337
PNG
(CHEMBL3596286)
Show SMILES CC1(C)CC(C(CN2CCN(CC2)c2cccc(Cl)c2Cl)=NO1)c1ccccc1
Show InChI InChI=1S/C23H27Cl2N3O/c1-23(2)15-18(17-7-4-3-5-8-17)20(26-29-23)16-27-11-13-28(14-12-27)21-10-6-9-19(24)22(21)25/h3-10,18H,11-16H2,1-2H3
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n/an/a 6.80E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50106336
PNG
(CHEMBL3596287)
Show SMILES C(C1=NO[C@@H]2CCCC[C@@H]2[C@H]1c1ccccc1)n1c2ccccc2c2ccccc12
Show InChI InChI=1S/C27H26N2O/c1-2-10-19(11-3-1)27-22-14-6-9-17-26(22)30-28-23(27)18-29-24-15-7-4-12-20(24)21-13-5-8-16-25(21)29/h1-5,7-8,10-13,15-16,22,26-27H,6,9,14,17-18H2/t22-,26+,27+/m0/s1
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n/an/a 9.90E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50106340
PNG
(CHEMBL3596283)
Show SMILES CC1(C)CC(C(CN2CCC(CC2)c2noc3cc(F)ccc23)=NO1)c1ccccc1
Show InChI InChI=1S/C25H28FN3O2/c1-25(2)15-21(17-6-4-3-5-7-17)22(27-31-25)16-29-12-10-18(11-13-29)24-20-9-8-19(26)14-23(20)30-28-24/h3-9,14,18,21H,10-13,15-16H2,1-2H3
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n/an/a 1.05E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(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 1.25E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50106341
PNG
(CHEMBL3596282)
Show SMILES COc1ccc(cc1)N1CCN(CC2=NO[C@@H]3CCCC[C@@H]3[C@H]2c2ccccc2)CC1
Show InChI InChI=1S/C26H33N3O2/c1-30-22-13-11-21(12-14-22)29-17-15-28(16-18-29)19-24-26(20-7-3-2-4-8-20)23-9-5-6-10-25(23)31-27-24/h2-4,7-8,11-14,23,25-26H,5-6,9-10,15-19H2,1H3/t23-,25+,26+/m0/s1
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n/an/a 3.58E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50106340
PNG
(CHEMBL3596283)
Show SMILES CC1(C)CC(C(CN2CCC(CC2)c2noc3cc(F)ccc23)=NO1)c1ccccc1
Show InChI InChI=1S/C25H28FN3O2/c1-25(2)15-21(17-6-4-3-5-7-17)22(27-31-25)16-29-12-10-18(11-13-29)24-20-9-8-19(26)14-23(20)30-28-24/h3-9,14,18,21H,10-13,15-16H2,1-2H3
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n/an/a 3.98E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50106338
PNG
(CHEMBL3596285)
Show SMILES CC1(C)CC(C(CN2CCC(CC2)c2noc3cc(F)ccc23)=NO1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H27ClFN3O2/c1-25(2)14-21(16-3-5-18(26)6-4-16)22(28-32-25)15-30-11-9-17(10-12-30)24-20-8-7-19(27)13-23(20)31-29-24/h3-8,13,17,21H,9-12,14-15H2,1-2H3
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n/an/a 4.01E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50106343
PNG
(CHEMBL3596280)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]2CCCC[C@H]2ON=C1CN1CCN(CC1)c1ccc(OC)cc1
Show InChI InChI=1S/C27H35N3O3/c1-31-22-11-7-20(8-12-22)27-24-5-3-4-6-26(24)33-28-25(27)19-29-15-17-30(18-16-29)21-9-13-23(32-2)14-10-21/h7-14,24,26-27H,3-6,15-19H2,1-2H3/t24-,26+,27+/m0/s1
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n/an/a 4.04E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50106333
PNG
(CHEMBL3596289)
Show SMILES CC1(C)CC(C(Cn2c3ccccc3c3ccccc23)=NO1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClN2O/c1-25(2)15-21(17-11-13-18(26)14-12-17)22(27-29-25)16-28-23-9-5-3-7-19(23)20-8-4-6-10-24(20)28/h3-14,21H,15-16H2,1-2H3
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n/an/a 4.08E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50106339
PNG
(CHEMBL3596284)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC2=NO[C@@H]3CCCC[C@@H]3[C@H]2c2ccccc2)CC1
Show InChI InChI=1S/C27H30FN3O2/c28-20-10-11-22-25(16-20)33-30-27(22)19-12-14-31(15-13-19)17-23-26(18-6-2-1-3-7-18)21-8-4-5-9-24(21)32-29-23/h1-3,6-7,10-11,16,19,21,24,26H,4-5,8-9,12-15,17H2/t21-,24+,26+/m0/s1
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n/an/a 4.28E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50106342
PNG
(CHEMBL3596281)
Show SMILES COc1ccc(cc1)N1CCN(CC2=NOC(C)(C)CC2c2ccccc2)CC1
Show InChI InChI=1S/C24H31N3O2/c1-24(2)17-22(19-7-5-4-6-8-19)23(25-29-24)18-26-13-15-27(16-14-26)20-9-11-21(28-3)12-10-20/h4-12,22H,13-18H2,1-3H3
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n/an/a 5.06E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50106335
PNG
(CHEMBL3596288)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]2CCCC[C@H]2ON=C1Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C28H28N2O2/c1-31-20-16-14-19(15-17-20)28-23-10-4-7-13-27(23)32-29-24(28)18-30-25-11-5-2-8-21(25)22-9-3-6-12-26(22)30/h2-3,5-6,8-9,11-12,14-17,23,27-28H,4,7,10,13,18H2,1H3/t23-,27+,28+/m0/s1
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n/an/a 5.08E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50106337
PNG
(CHEMBL3596286)
Show SMILES CC1(C)CC(C(CN2CCN(CC2)c2cccc(Cl)c2Cl)=NO1)c1ccccc1
Show InChI InChI=1S/C23H27Cl2N3O/c1-23(2)15-18(17-7-4-3-5-8-17)20(26-29-23)16-27-11-13-28(14-12-27)21-10-6-9-19(24)22(21)25/h3-10,18H,11-16H2,1-2H3
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n/an/a 5.49E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50106336
PNG
(CHEMBL3596287)
Show SMILES C(C1=NO[C@@H]2CCCC[C@@H]2[C@H]1c1ccccc1)n1c2ccccc2c2ccccc12
Show InChI InChI=1S/C27H26N2O/c1-2-10-19(11-3-1)27-22-14-6-9-17-26(22)30-28-23(27)18-29-24-15-7-4-12-20(24)21-13-5-8-16-25(21)29/h1-5,7-8,10-13,15-16,22,26-27H,6,9,14,17-18H2/t22-,26+,27+/m0/s1
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PubMed
n/an/a 5.99E+4n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair