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PubMed code 26891099

Compile data set for download or QSAR
Found 21 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
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533348
PNG
(CHEMBL4451948)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)ccc1O
Show InChI InChI=1S/C19H20N2O3/c1-12-13(2)21-17(14(3)20-12)9-8-16(22)7-5-15-6-10-18(23)19(11-15)24-4/h5-11,23H,1-4H3/b7-5+,9-8+
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n/an/a 1.22E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549/CDDP cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533348
PNG
(CHEMBL4451948)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)ccc1O
Show InChI InChI=1S/C19H20N2O3/c1-12-13(2)21-17(14(3)20-12)9-8-16(22)7-5-15-6-10-18(23)19(11-15)24-4/h5-11,23H,1-4H3/b7-5+,9-8+
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n/an/a 1.49E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549 cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533350
PNG
(CHEMBL4475597)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)cc(OC)c1OC
Show InChI InChI=1S/C21H24N2O4/c1-13-14(2)23-18(15(3)22-13)10-9-17(24)8-7-16-11-19(25-4)21(27-6)20(12-16)26-5/h7-12H,1-6H3/b8-7+,10-9+
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549/CDDP cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533350
PNG
(CHEMBL4475597)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)cc(OC)c1OC
Show InChI InChI=1S/C21H24N2O4/c1-13-14(2)23-18(15(3)22-13)10-9-17(24)8-7-16-11-19(25-4)21(27-6)20(12-16)26-5/h7-12H,1-6H3/b8-7+,10-9+
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549 cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533348
PNG
(CHEMBL4451948)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)ccc1O
Show InChI InChI=1S/C19H20N2O3/c1-12-13(2)21-17(14(3)20-12)9-8-16(22)7-5-15-6-10-18(23)19(11-15)24-4/h5-11,23H,1-4H3/b7-5+,9-8+
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n/an/a 2.95E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase (unknown origin) after 2 hrs by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533350
PNG
(CHEMBL4475597)
Show SMILES COc1cc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)cc(OC)c1OC
Show InChI InChI=1S/C21H24N2O4/c1-13-14(2)23-18(15(3)22-13)10-9-17(24)8-7-16-11-19(25-4)21(27-6)20(12-16)26-5/h7-12H,1-6H3/b8-7+,10-9+
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase (unknown origin) after 2 hrs by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533349
PNG
(CHEMBL4442682)
Show SMILES COc1ccc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)c(OC)c1
Show InChI InChI=1S/C20H22N2O3/c1-13-14(2)22-19(15(3)21-13)11-9-17(23)8-6-16-7-10-18(24-4)12-20(16)25-5/h6-12H,1-5H3/b8-6+,11-9+
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n/an/a 4.12E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549 cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533347
PNG
(CHEMBL4458105)
Show SMILES COc1ccc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)cc1OC
Show InChI InChI=1S/C20H22N2O3/c1-13-14(2)22-18(15(3)21-13)10-9-17(23)8-6-16-7-11-19(24-4)20(12-16)25-5/h6-12H,1-5H3/b8-6+,10-9+
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n/an/a 4.17E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549 cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533347
PNG
(CHEMBL4458105)
Show SMILES COc1ccc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)cc1OC
Show InChI InChI=1S/C20H22N2O3/c1-13-14(2)22-18(15(3)21-13)10-9-17(23)8-6-16-7-11-19(24-4)20(12-16)25-5/h6-12H,1-5H3/b8-6+,10-9+
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549/CDDP cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533349
PNG
(CHEMBL4442682)
Show SMILES COc1ccc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)c(OC)c1
Show InChI InChI=1S/C20H22N2O3/c1-13-14(2)22-19(15(3)21-13)11-9-17(23)8-6-16-7-10-18(24-4)12-20(16)25-5/h6-12H,1-5H3/b8-6+,11-9+
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n/an/a 4.26E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549/CDDP cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533351
PNG
(CHEMBL4521088)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)c1O
Show InChI InChI=1S/C19H20N2O3/c1-12-13(2)21-17(14(3)20-12)11-10-16(22)9-8-15-6-5-7-18(24-4)19(15)23/h5-11,23H,1-4H3/b9-8+,11-10+
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n/an/a 4.64E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549/CDDP cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533351
PNG
(CHEMBL4521088)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)c1O
Show InChI InChI=1S/C19H20N2O3/c1-12-13(2)21-17(14(3)20-12)11-10-16(22)9-8-15-6-5-7-18(24-4)19(15)23/h5-11,23H,1-4H3/b9-8+,11-10+
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549 cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533351
PNG
(CHEMBL4521088)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)c1O
Show InChI InChI=1S/C19H20N2O3/c1-12-13(2)21-17(14(3)20-12)11-10-16(22)9-8-15-6-5-7-18(24-4)19(15)23/h5-11,23H,1-4H3/b9-8+,11-10+
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase (unknown origin) after 2 hrs by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533347
PNG
(CHEMBL4458105)
Show SMILES COc1ccc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)cc1OC
Show InChI InChI=1S/C20H22N2O3/c1-13-14(2)22-18(15(3)21-13)10-9-17(23)8-6-16-7-11-19(24-4)20(12-16)25-5/h6-12H,1-5H3/b8-6+,10-9+
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n/an/a 7.09E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase (unknown origin) after 2 hrs by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50533349
PNG
(CHEMBL4442682)
Show SMILES COc1ccc(\C=C\C(=O)\C=C\c2nc(C)c(C)nc2C)c(OC)c1
Show InChI InChI=1S/C20H22N2O3/c1-13-14(2)22-19(15(3)21-13)11-9-17(23)8-6-16-7-10-18(24-4)12-20(16)25-5/h6-12H,1-5H3/b8-6+,11-9+
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n/an/a 7.63E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase (unknown origin) after 2 hrs by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50140172
PNG
(CHEBI:3962 | CHEMBL140 | Curcumin | US9409845, Tab...)
Show SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
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n/an/a 3.94E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549/CDDP cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50140172
PNG
(CHEBI:3962 | CHEMBL140 | Curcumin | US9409845, Tab...)
Show SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
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n/an/a 4.06E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549 cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50140172
PNG
(CHEBI:3962 | CHEMBL140 | Curcumin | US9409845, Tab...)
Show SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
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n/an/a 4.14E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase (unknown origin) after 2 hrs by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50238675
PNG
(2,3,5,6-Tetramethyl-Pyrazine | 2,3,5,6-Tetramethyl...)
Show SMILES Cc1nc(C)c(C)nc1C
Show InChI InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase (unknown origin) after 2 hrs by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50238675
PNG
(2,3,5,6-Tetramethyl-Pyrazine | 2,3,5,6-Tetramethyl...)
Show SMILES Cc1nc(C)c(C)nc1C
Show InChI InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549/CDDP cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens (Human))		BDBM50238675
PNG
(2,3,5,6-Tetramethyl-Pyrazine | 2,3,5,6-Tetramethyl...)
Show SMILES Cc1nc(C)c(C)nc1C
Show InChI InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase in human A549 cells by DTNB dye based microplate spectrophotometry

J Med Chem 59: 1747-60 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01203
BindingDB Entry DOI: 10.7270/Q2VD72X3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%