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PubMed code 27597415

Compile data set for download or QSAR
Found 18 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


(Entamoeba histolytica)
BDBM50206464
PNG
(CHEMBL3926452)
Show SMILES O=C1N(Cc2ccco2)\C(S\C1=C/c1ccccn1)=N\c1ccccc1
Show InChI InChI=1S/C20H15N3O2S/c24-19-18(13-16-9-4-5-11-21-16)26-20(22-15-7-2-1-3-8-15)23(19)14-17-10-6-12-25-17/h1-13H,14H2/b18-13-,22-20-
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390n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206462
PNG
(CHEMBL3913125)
Show SMILES COc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1OC
Show InChI InChI=1S/C23H20N2O4S/c1-27-19-11-10-16(13-20(19)28-2)14-21-22(26)25(15-18-9-6-12-29-18)23(30-21)24-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3/b21-14-,24-23-
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680n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206460
PNG
(CHEMBL3968421)
Show SMILES COc1ccc(OC)c(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c1
Show InChI InChI=1S/C23H20N2O4S/c1-27-18-10-11-20(28-2)16(13-18)14-21-22(26)25(15-19-9-6-12-29-19)23(30-21)24-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3/b21-14-,24-23-
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690n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206468
PNG
(CHEMBL3976958)
Show SMILES Oc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C21H16N2O3S/c24-17-10-8-15(9-11-17)13-19-20(25)23(14-18-7-4-12-26-18)21(27-19)22-16-5-2-1-3-6-16/h1-13,24H,14H2/b19-13-,22-21-
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730n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206465
PNG
(CHEMBL3957420)
Show SMILES COc1cc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc(OC)c1OC
Show InChI InChI=1S/C24H22N2O5S/c1-28-19-12-16(13-20(29-2)22(19)30-3)14-21-23(27)26(15-18-10-7-11-31-18)24(32-21)25-17-8-5-4-6-9-17/h4-14H,15H2,1-3H3/b21-14-,25-24-
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1.05E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206458
PNG
(CHEMBL3939464)
Show SMILES COc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C22H18N2O3S/c1-26-18-11-9-16(10-12-18)14-20-21(25)24(15-19-8-5-13-27-19)22(28-20)23-17-6-3-2-4-7-17/h2-14H,15H2,1H3/b20-14-,23-22-
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2.07E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206470
PNG
(CHEMBL3930972)
Show SMILES Cc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C22H18N2O2S/c1-16-9-11-17(12-10-16)14-20-21(25)24(15-19-8-5-13-26-19)22(27-20)23-18-6-3-2-4-7-18/h2-14H,15H2,1H3/b20-14-,23-22-
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2.82E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206467
PNG
(CHEMBL516894)
Show SMILES Cc1ncc(n1CCn1cc(nn1)-c1ccccn1)[N+]([O-])=O
Show InChI InChI=1S/C13H13N7O2/c1-10-15-8-13(20(21)22)19(10)7-6-18-9-12(16-17-18)11-4-2-3-5-14-11/h2-5,8-9H,6-7H2,1H3
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2.88E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206466
PNG
(CHEMBL3986107)
Show SMILES Clc1cccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c1
Show InChI InChI=1S/C21H15ClN2O2S/c22-16-7-4-6-15(12-16)13-19-20(25)24(14-18-10-5-11-26-18)21(27-19)23-17-8-2-1-3-9-17/h1-13H,14H2/b19-13-,23-21-
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3.16E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50375309
PNG
(BAY-5360 | Flagyl | Flagyl 375 | Flagyl ER | Flagy...)
Show SMILES Cc1ncc(n1CCO)[N+]([O-])=O
Show InChI InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
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3.30E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206456
PNG
(CHEMBL3981295)
Show SMILES [O-][N+](=O)c1cccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c1
Show InChI InChI=1S/C21H15N3O4S/c25-20-19(13-15-6-4-9-17(12-15)24(26)27)29-21(22-16-7-2-1-3-8-16)23(20)14-18-10-5-11-28-18/h1-13H,14H2/b19-13-,22-21-
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3.56E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206457
PNG
(CHEMBL3906260)
Show SMILES CCOc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C23H20N2O3S/c1-2-27-19-12-10-17(11-13-19)15-21-22(26)25(16-20-9-6-14-28-20)23(29-21)24-18-7-4-3-5-8-18/h3-15H,2,16H2,1H3/b21-15-,24-23-
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4.66E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206472
PNG
(CHEMBL3958486)
Show SMILES CC(C)Oc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C24H22N2O3S/c1-17(2)29-20-12-10-18(11-13-20)15-22-23(27)26(16-21-9-6-14-28-21)24(30-22)25-19-7-4-3-5-8-19/h3-15,17H,16H2,1-2H3/b22-15-,25-24-
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5.68E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206471
PNG
(CHEMBL3968932)
Show SMILES Clc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C21H15ClN2O2S/c22-16-10-8-15(9-11-16)13-19-20(25)24(14-18-7-4-12-26-18)21(27-19)23-17-5-2-1-3-6-17/h1-13H,14H2/b19-13-,23-21-
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6.23E+3n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206469
PNG
(CHEMBL3948765)
Show SMILES O=C1N(Cc2ccco2)\C(S\C1=C/c1ccccc1)=N\c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-20-19(14-16-8-3-1-4-9-16)26-21(22-17-10-5-2-6-11-17)23(20)15-18-12-7-13-25-18/h1-14H,15H2/b19-14-,22-21-
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1.09E+4n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206459
PNG
(CHEMBL3957509)
Show SMILES [O-][N+](=O)c1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccco3)C2=O)cc1
Show InChI InChI=1S/C21H15N3O4S/c25-20-19(13-15-8-10-17(11-9-15)24(26)27)29-21(22-16-5-2-1-3-6-16)23(20)14-18-7-4-12-28-18/h1-13H,14H2/b19-13-,22-21-
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1.61E+4n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206463
PNG
(CHEMBL3897298)
Show SMILES O=C1N(Cc2ccco2)\C(S\C1=C/c1ccc2OCOc2c1)=N\c1ccccc1
Show InChI InChI=1S/C22H16N2O4S/c25-21-20(12-15-8-9-18-19(11-15)28-14-27-18)29-22(23-16-5-2-1-3-6-16)24(21)13-17-7-4-10-26-17/h1-12H,13-14H2/b20-12-,23-22-
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2.70E+4n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Entamoeba histolytica)
BDBM50206461
PNG
(CHEMBL3941140)
Show SMILES O=C1CS\C(=N/c2ccccc2)N1Cc1ccco1
Show InChI InChI=1S/C14H12N2O2S/c17-13-10-19-14(15-11-5-2-1-3-6-11)16(13)9-12-7-4-8-18-12/h1-8H,9-10H2/b15-14-
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3.37E+5n/an/an/an/an/an/an/an/a



Jamia Millia Islamia

Curated by ChEMBL


Assay Description
Inhibition of Entamoeba histolytica thioredoxin reductase


Eur J Med Chem 124: 393-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.053
BindingDB Entry DOI: 10.7270/Q2XS5XCX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%