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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with Target = 'Thioredoxin reductase' AND taxid = 9606   
Target
(Institution)
LigandTarget
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


(Homo sapiens-Homo sapiens (Human))
BDBM50182130
PNG
(4,6-dinitrobenzo[c][1,2,5]thiadiazole | CHEMBL2061...)
Show SMILES [O-][N+](=O)c1cc([N+]([O-])=O)c2nsnc2c1
Show InChI InChI=1S/C6H2N4O4S/c11-9(12)3-1-4-6(8-15-7-4)5(2-3)10(13)14/h1-2H
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human TrxR


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase 1 (TrxR)


(Homo sapiens (Human))
BDBM156234
PNG
(US9018255, L-3a)
Show SMILES CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C(=C)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H26F6N2O6/c1-5-36-17(32)10-30-20(34)16(9-12(2)3)31-19(33)13(4)11-37-21(35)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,30,34)(H,31,33)/t16-/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...


US Patent US9018255 (2015)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1 (TrxR)


(Homo sapiens (Human))
BDBM156236
PNG
(US9018255, 3b)
Show SMILES CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)C(=C)COC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1/C21H26Cl2N2O6/c1-5-30-17(26)10-24-20(28)16(9-12(2)3)25-19(27)13(4)11-31-21(29)18-14(22)7-6-8-15(18)23/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,24,28)(H,25,27)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...


US Patent US9018255 (2015)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1 (TrxR)


(Homo sapiens (Human))
BDBM156233
PNG
(US9018255, 3a)
Show SMILES CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)C(=C)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C23H26F6N2O6/c1-5-36-17(32)10-30-20(34)16(9-12(2)3)31-19(33)13(4)11-37-21(35)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,30,34)(H,31,33)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...


US Patent US9018255 (2015)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1 (TrxR)


(Homo sapiens (Human))
BDBM156235
PNG
(US9018255, D-3a)
Show SMILES CCOC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)C(=C)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H26F6N2O6/c1-5-36-17(32)10-30-20(34)16(9-12(2)3)31-19(33)13(4)11-37-21(35)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,30,34)(H,31,33)/t16-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...


US Patent US9018255 (2015)

More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens)
BDBM50076184
PNG
(CHEMBL32856)
Show SMILES COc1cc(OC)c(C(=O)\C=C\c2cccc(c2)[N+]([O-])=O)c(OC)c1
Show InChI InChI=1S/C18H17NO6/c1-23-14-10-16(24-2)18(17(11-14)25-3)15(20)8-7-12-5-4-6-13(9-12)19(21)22/h4-11H,1-3H3/b8-7+
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n/an/a 3.50E+3n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Inhibition of TrxR in human HeLa cells assessed as depletion of cellular thiol after 48 hrs


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Homo sapiens-Homo sapiens (Human))
BDBM50182122
PNG
(CHEMBL204688 | bis(2,4-dinitrophenyl)sulfane)
Show SMILES [O-][N+](=O)c1ccc(Sc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C12H6N4O8S/c17-13(18)7-1-3-11(9(5-7)15(21)22)25-12-4-2-8(14(19)20)6-10(12)16(23)24/h1-6H
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human TrxR


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase 1 (TrxR)


(Homo sapiens (Human))
BDBM50315537
PNG
(CHEMBL1089316 | chaetocin)
Show SMILES CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)SS3)[C@]12C[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1Nc1ccccc21
Show InChI InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of thioredoxin reductase 1


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase 1 (TrxR)


(Homo sapiens (Human))
BDBM156238
PNG
(US9018255, 8b)
Show SMILES Clc1cccc(Cl)c1C(=O)OCC(=C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C18H15Cl2NO3/c1-12(17(22)21-10-13-6-3-2-4-7-13)11-24-18(23)16-14(19)8-5-9-15(16)20/h2-9H,1,10-11H2,(H,21,22)
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n/an/a 5.90E+3n/an/an/an/an/an/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...


US Patent US9018255 (2015)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1 (TrxR)


(Homo sapiens (Human))
BDBM156237
PNG
(US9018255, 8a)
Show SMILES FC(F)(F)c1cccc(c1C(=O)OCC(=C)C(=O)NCc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C20H15F6NO3/c1-12(17(28)27-10-13-6-3-2-4-7-13)11-30-18(29)16-14(19(21,22)23)8-5-9-15(16)20(24,25)26/h2-9H,1,10-11H2,(H,27,28)
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n/an/a 8.60E+3n/an/an/an/an/an/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...


US Patent US9018255 (2015)

More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens)
BDBM50076184
PNG
(CHEMBL32856)
Show SMILES COc1cc(OC)c(C(=O)\C=C\c2cccc(c2)[N+]([O-])=O)c(OC)c1
Show InChI InChI=1S/C18H17NO6/c1-23-14-10-16(24-2)18(17(11-14)25-3)15(20)8-7-12-5-4-6-13(9-12)19(21)22/h4-11H,1-3H3/b8-7+
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n/an/a 1.28E+4n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
In vitro inhibition of NADPH-reduced TrxR (unknown origin) after 2 hrs incubation by microplate reader


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase 1 (TrxR)


(Homo sapiens (Human))
BDBM50426071
PNG
(CHEMBL406050 | US9018255, PX-12)
Show SMILES CCC(C)SSc1ncc[nH]1
Show InChI InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)
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n/an/a 1.54E+4n/an/an/an/an/an/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...


US Patent US9018255 (2015)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1 (TrxR)


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Biochemie-Zentrum der Universit£t Heidelberg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TrxR1 at pH 7.4


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase 3


(Homo sapiens)
BDBM50384998
PNG
(XANTHOHUMOL)
Show SMILES COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
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n/an/a>4.00E+4n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Inhibition of TrxR in human HeLa cells assessed as depletion of cellular thiol after 48 hrs


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Homo sapiens-Homo sapiens (Human))
BDBM50182128
PNG
(4-nitrobenzo[c][1,2,5]thiadiazole | CHEMBL383084)
Show SMILES [O-][N+](=O)c1cccc2nsnc12
Show InChI InChI=1S/C6H3N3O2S/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
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n/an/a 5.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human TrxR


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Homo sapiens-Homo sapiens (Human))
BDBM50182121
PNG
(4,5-dinitrobenzo[d][1,3]dioxole | CHEMBL206829)
Show SMILES [O-][N+](=O)c1ccc2OCOc2c1[N+]([O-])=O
Show InChI InChI=1S/C7H4N2O6/c10-8(11)4-1-2-5-7(15-3-14-5)6(4)9(12)13/h1-2H,3H2
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n/an/a 8.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human TrxR


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Homo sapiens-Homo sapiens (Human))
BDBM50182129
PNG
(5-nitrobenzo[c][1,2,5]thiadiazole | CHEMBL206713)
Show SMILES [O-][N+](=O)c1ccc2nsnc2c1
Show InChI InChI=1S/C6H3N3O2S/c10-9(11)4-1-2-5-6(3-4)8-12-7-5/h1-3H
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n/an/a 9.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human TrxR


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Homo sapiens-Homo sapiens (Human))
BDBM50068343
PNG
(2-Chloro-1,3-dinitro-5-trifluoromethyl-benzene | 2...)
Show SMILES [O-][N+](=O)c1cc(cc(c1Cl)[N+]([O-])=O)C(F)(F)F
Show InChI InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
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n/an/a 1.00E+5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human TrxR


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Homo sapiens-Homo sapiens (Human))
BDBM50182124
PNG
(6,7-dinitroquinoxaline | CHEMBL380953)
Show SMILES [O-][N+](=O)c1cc2nccnc2cc1[N+]([O-])=O
Show InChI InChI=1S/C8H4N4O4/c13-11(14)7-3-5-6(10-2-1-9-5)4-8(7)12(15)16/h1-4H
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n/an/a 1.40E+5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human TrxR


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Homo sapiens-Homo sapiens (Human))
BDBM50182125
PNG
(CHEMBL204687 | bis(2-nitro-4-(trifluoromethyl)phen...)
Show SMILES [O-][N+](=O)c1cc(ccc1Sc1ccc(cc1[N+]([O-])=O)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C14H6F6N2O4S/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H
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n/an/a>1.50E+5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human TrxR


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Homo sapiens-Homo sapiens (Human))
BDBM50023678
PNG
(5-Nitrobenzo[D][1,3]Dioxole | CHEMBL379408)
Show SMILES [O-][N+](=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human TrxR


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Homo sapiens-Homo sapiens (Human))
BDBM50182126
PNG
(1,3-dinitro-5-(trifluoromethyl)benzene | CHEMBL380...)
Show SMILES [O-][N+](=O)c1cc(cc(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human TrxR


Citation and Details
More data for this
Ligand-Target Pair
Thioredoxin reductase


(Homo sapiens-Homo sapiens (Human))
BDBM50182127
PNG
(6-nitroquinoxaline | CHEMBL380630 | TCMDC-123943)
Show SMILES [O-][N+](=O)c1ccc2nccnc2c1
Show InChI InChI=1S/C8H5N3O2/c12-11(13)6-1-2-7-8(5-6)10-4-3-9-7/h1-5H
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human TrxR


Citation and Details
More data for this
Ligand-Target Pair