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Compile Data Set for Download or QSAR

Found 220 hits Enz. Inhib. hit(s) with Target = 'Thioredoxin reductase 1, cytoplasmic'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thioredoxin reductase 1, cytoplasmic


(Rattus norvegicus)
BDBM50333880
PNG
(CHEMBL1614664 | Hypericin | Pseudohypericin)
Show SMILES Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O
Show InChI InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3
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Article
PubMed
1.90E+3n/an/an/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Mixed-type inhibition of rat liver cytosolic TrxR1 by Lineweaver-Burk plot analysis


Bioorg Med Chem 19: 631-41 (2011)


Article DOI: 10.1016/j.bmc.2010.10.045
BindingDB Entry DOI: 10.7270/Q25D8S4N
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Rattus norvegicus)
BDBM50333880
PNG
(CHEMBL1614664 | Hypericin | Pseudohypericin)
Show SMILES Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O
Show InChI InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3
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8.10E+3n/an/an/an/an/an/an/an/a



University of Padova

Curated by ChEMBL


Assay Description
Mixed-type inhibition of rat liver cytosolic TrxR1 at protein-substrate complex by Lineweaver-Burk plot analysis


Bioorg Med Chem 19: 631-41 (2011)


Article DOI: 10.1016/j.bmc.2010.10.045
BindingDB Entry DOI: 10.7270/Q25D8S4N
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM501863
PNG
(US11028067, Example 4)
Show SMILES COc1ccc(c(n1)S(=O)(=O)c1ccncc1)[N+]([O-])=O
Show InChI InChI=1S/C11H9N3O5S/c1-19-10-3-2-9(14(15)16)11(13-10)20(17,18)8-4-6-12-7-5-8/h2-7H,1H3
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US Patent
n/an/a 0.854n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11028067 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522169
PNG
(US11161815, Example 25)
Show SMILES COc1ccc(c(n1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H11F3N2O6S/c1-24-12-7-6-11(19(20)21)13(18-12)26(22,23)8-9-2-4-10(5-3-9)25-14(15,16)17/h2-7H,8H2,1H3
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n/an/a 1.03n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522162
PNG
(US11161815, Example 18)
Show SMILES COc1ccc(c(n1)S(=O)(=O)CCN1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H19N3O5S/c1-21-12-6-5-11(16(17)18)13(14-12)22(19,20)10-9-15-7-3-2-4-8-15/h5-6H,2-4,7-10H2,1H3
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n/an/a 1.52n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM531217
PNG
(US11208384, Example 1)
Show SMILES COc1ccc(c(n1)S(=O)c1ccc(Cl)cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H9ClN2O4S/c1-19-11-7-6-10(15(16)17)12(14-11)20(18)9-4-2-8(13)3-5-9/h2-7H,1H3
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n/an/a 3.16n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11208384 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM501865
PNG
(US11028067, Example 6)
Show SMILES COc1ccc(c(n1)S(=O)(=O)c1ncc[nH]1)[N+]([O-])=O
Show InChI InChI=1S/C9H8N4O5S/c1-18-7-3-2-6(13(14)15)8(12-7)19(16,17)9-10-4-5-11-9/h2-5H,1H3,(H,10,11)
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n/an/a 3.99n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11028067 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522165
PNG
(US11161815, Example 21)
Show SMILES COc1ccc(c(n1)S(=O)(=O)Cc1ccc(Cl)cc1)[N+]([O-])=O
Show InChI InChI=1S/C13H11ClN2O5S/c1-21-12-7-6-11(16(17)18)13(15-12)22(19,20)8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
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n/an/a 4.35n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522166
PNG
(US11161815, Example 22)
Show SMILES COc1ccc(c(n1)S(=O)(=O)Cc1ccc(F)cc1)[N+]([O-])=O
Show InChI InChI=1S/C13H11FN2O5S/c1-21-12-7-6-11(16(17)18)13(15-12)22(19,20)8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
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n/an/a 5.05n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM501860
PNG
(US11028067, Example 1 | US11028067, Example 8)
Show SMILES COc1ccc(c(n1)S(=O)(=O)c1ccccn1)[N+]([O-])=O
Show InChI InChI=1S/C11H9N3O5S/c1-19-9-6-5-8(14(15)16)11(13-9)20(17,18)10-4-2-3-7-12-10/h2-7H,1H3
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n/an/a 5.5n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11028067 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522173
PNG
(US11161815, Example 29)
Show SMILES COc1ccc(c(n1)S(=O)(=O)Cc1ccco1)[N+]([O-])=O
Show InChI InChI=1S/C11H10N2O6S/c1-18-10-5-4-9(13(14)15)11(12-10)20(16,17)7-8-3-2-6-19-8/h2-6H,7H2,1H3
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n/an/a 6.78n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM501866
PNG
(US11028067, Example 7)
Show SMILES COc1ccc(c(n1)S(=O)(=O)c1nc(C)cs1)[N+]([O-])=O
Show InChI InChI=1S/C10H9N3O5S2/c1-6-5-19-10(11-6)20(16,17)9-7(13(14)15)3-4-8(12-9)18-2/h3-5H,1-2H3
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n/an/a 6.90n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11028067 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522164
PNG
(US11161815, Example 20)
Show SMILES COc1ccc(c(n1)S(=O)(=O)Cc1cccc(Cl)c1)[N+]([O-])=O
Show InChI InChI=1S/C13H11ClN2O5S/c1-21-12-6-5-11(16(17)18)13(15-12)22(19,20)8-9-3-2-4-10(14)7-9/h2-7H,8H2,1H3
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n/an/a 7.16n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522171
PNG
(US11161815, Example 27)
Show SMILES COc1ccc(c(n1)S(=O)(=O)CCCc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C15H16N2O5S/c1-22-14-10-9-13(17(18)19)15(16-14)23(20,21)11-5-8-12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11H2,1H3
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n/an/a 7.33n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522163
PNG
(US11161815, Example 19)
Show SMILES COc1ccc(c(n1)S(=O)(=O)Cc1ccccc1Cl)[N+]([O-])=O
Show InChI InChI=1S/C13H11ClN2O5S/c1-21-12-7-6-11(16(17)18)13(15-12)22(19,20)8-9-4-2-3-5-10(9)14/h2-7H,8H2,1H3
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n/an/a 7.60n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM501864
PNG
(US11028067, Example 5)
Show SMILES COc1ccc(c(n1)S(=O)(=O)c1ncccn1)[N+]([O-])=O
Show InChI InChI=1S/C10H8N4O5S/c1-19-8-4-3-7(14(15)16)9(13-8)20(17,18)10-11-5-2-6-12-10/h2-6H,1H3
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n/an/a 10.8n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11028067 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522156
PNG
(US11161815, Example 12)
Show SMILES CCCCCCCCS(=O)(=O)c1nc(OC)ccc1[N+]([O-])=O
Show InChI InChI=1S/C14H22N2O5S/c1-3-4-5-6-7-8-11-22(19,20)14-12(16(17)18)9-10-13(15-14)21-2/h9-10H,3-8,11H2,1-2H3
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n/an/a 12.3n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522167
PNG
(US11161815, Example 23)
Show SMILES COc1ccc(c(n1)S(=O)(=O)Cc1ccc(C)cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H14N2O5S/c1-10-3-5-11(6-4-10)9-22(19,20)14-12(16(17)18)7-8-13(15-14)21-2/h3-8H,9H2,1-2H3
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n/an/a 14.5n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522145
PNG
(US11161815, Example 1)
Show SMILES COc1ccc(c(n1)S(=O)(=O)Cc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-20-12-8-7-11(15(16)17)13(14-12)21(18,19)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
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n/an/a 18.2n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522170
PNG
(US11161815, Example 26)
Show SMILES COc1ccc(c(n1)S(=O)(=O)CCc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C14H14N2O5S/c1-21-13-8-7-12(16(17)18)14(15-13)22(19,20)10-9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3
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n/an/a 18.8n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522172
PNG
(US11161815, Example 28)
Show SMILES COc1ccc(c(n1)S(=O)(=O)CCOc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C14H14N2O6S/c1-21-13-8-7-12(16(17)18)14(15-13)23(19,20)10-9-22-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3
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n/an/a 20.3n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522168
PNG
(US11161815, Example 24)
Show SMILES COc1ccc(CS(=O)(=O)c2nc(OC)ccc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C14H14N2O6S/c1-21-11-5-3-10(4-6-11)9-23(19,20)14-12(16(17)18)7-8-13(15-14)22-2/h3-8H,9H2,1-2H3
PDB

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n/an/a 25.3n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM501860
PNG
(US11028067, Example 1 | US11028067, Example 8)
Show SMILES COc1ccc(c(n1)S(=O)(=O)c1ccccn1)[N+]([O-])=O
Show InChI InChI=1S/C11H9N3O5S/c1-19-9-6-5-8(14(15)16)11(13-9)20(17,18)10-4-2-3-7-12-10/h2-7H,1H3
PDB

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n/an/a 26.8n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11028067 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM524190
PNG
(US11168069, Example 3)
Show SMILES COc1ccc(c(n1)S(=O)(=O)C1CCOCC1)[N+]([O-])=O
Show InChI InChI=1S/C11H14N2O6S/c1-18-10-3-2-9(13(14)15)11(12-10)20(16,17)8-4-6-19-7-5-8/h2-3,8H,4-7H2,1H3
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n/an/a 39.1n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11168069 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522148
PNG
(US11161815, Example 4)
Show SMILES [O-][N+](=O)c1ccc(Cl)nc1S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C12H9ClN2O4S/c13-11-7-6-10(15(16)17)12(14-11)20(18,19)8-9-4-2-1-3-5-9/h1-7H,8H2
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n/an/a 39.2n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522150
PNG
(US11161815, Example 6)
Show SMILES CCCCCCS(=O)(=O)c1nc(Cl)ccc1[N+]([O-])=O
Show InChI InChI=1S/C11H15ClN2O4S/c1-2-3-4-5-8-19(17,18)11-9(14(15)16)6-7-10(12)13-11/h6-7H,2-5,8H2,1H3
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n/an/a 56n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM501861
PNG
(US11028067, Example 2)
Show SMILES [O-][N+](=O)c1ccc(Cl)nc1S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C10H6ClN3O4S/c11-8-5-4-7(14(15)16)10(13-8)19(17,18)9-3-1-2-6-12-9/h1-6H
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n/an/a 56.9n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11028067 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522160
PNG
(US11161815, Example 16)
Show SMILES COC(=O)CCS(=O)(=O)c1nc(OC)ccc1[N+]([O-])=O
Show InChI InChI=1S/C10H12N2O7S/c1-18-8-4-3-7(12(14)15)10(11-8)20(16,17)6-5-9(13)19-2/h3-4H,5-6H2,1-2H3
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n/an/a 60.6n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522174
PNG
(US11161815, Example 30)
Show SMILES COc1ccc(c(n1)S(=O)(=O)CCc1cnccn1)[N+]([O-])=O
Show InChI InChI=1S/C12H12N4O5S/c1-21-11-3-2-10(16(17)18)12(15-11)22(19,20)7-4-9-8-13-5-6-14-9/h2-3,5-6,8H,4,7H2,1H3
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n/an/a 66.9n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522176
PNG
(US11161815, Example 32)
Show SMILES COc1ccc(c(n1)S(=O)Cc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O4S/c1-19-12-8-7-11(15(16)17)13(14-12)20(18)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
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n/an/a 76.5n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM524188
PNG
(US11168069, Example 1)
Show SMILES COc1ccc(c(n1)S(=O)(=O)C1CCOC1C)[N+]([O-])=O
Show InChI InChI=1S/C11H14N2O6S/c1-7-9(5-6-19-7)20(16,17)11-8(13(14)15)3-4-10(12-11)18-2/h3-4,7,9H,5-6H2,1-2H3
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n/an/a 93n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11168069 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522158
PNG
(US11161815, Example 14)
Show SMILES COc1ccc(c(n1)S(=O)(=O)CCCCC(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H13F3N2O5S/c1-21-9-5-4-8(16(17)18)10(15-9)22(19,20)7-3-2-6-11(12,13)14/h4-5H,2-3,6-7H2,1H3
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n/an/a 96.9n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522161
PNG
(US11161815, Example 17)
Show SMILES COc1ccc(c(n1)S(=O)(=O)CCCO)[N+]([O-])=O
Show InChI InChI=1S/C9H12N2O6S/c1-17-8-4-3-7(11(13)14)9(10-8)18(15,16)6-2-5-12/h3-4,12H,2,5-6H2,1H3
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n/an/a 103n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522159
PNG
(US11161815, Example 15)
Show SMILES COc1ccc(c(n1)S(=O)(=O)CCNC(C)=O)[N+]([O-])=O
Show InChI InChI=1S/C10H13N3O6S/c1-7(14)11-5-6-20(17,18)10-8(13(15)16)3-4-9(12-10)19-2/h3-4H,5-6H2,1-2H3,(H,11,14)
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n/an/a 122n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522154
PNG
(US11161815, Example 10)
Show SMILES CCS(=O)(=O)c1nc(OC)ccc1[N+]([O-])=O
Show InChI InChI=1S/C8H10N2O5S/c1-3-16(13,14)8-6(10(11)12)4-5-7(9-8)15-2/h4-5H,3H2,1-2H3
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n/an/a 124n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Rattus norvegicus)
BDBM50385274
PNG
(CHEMBL2035489)
Show SMILES COc1ccc2[se]n(CCn3[se]c4ccc(OC)cc4c3=O)c(=O)c2c1
Show InChI InChI=1S/C18H16N2O4Se2/c1-23-11-3-5-15-13(9-11)17(21)19(25-15)7-8-20-18(22)14-10-12(24-2)4-6-16(14)26-20/h3-6,9-10H,7-8H2,1-2H3
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n/an/a 130n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay


Bioorg Med Chem 20: 3816-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.033
BindingDB Entry DOI: 10.7270/Q2V69KND
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522175
PNG
(US11161815, Example 31)
Show SMILES CCS(=O)c1nc(OC)ccc1N(O)=O
Show InChI InChI=1S/C8H11N2O4S/c1-3-15(13)8-6(10(11)12)4-5-7(9-8)14-2/h4-5H,3H2,1-2H3,(H,11,12)
PDB

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n/an/a 131n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522157
PNG
(US11161815, Example 13)
Show SMILES COc1ccc(c(n1)S(=O)(=O)C1CC1)[N+]([O-])=O
Show InChI InChI=1S/C9H10N2O5S/c1-16-8-5-4-7(11(12)13)9(10-8)17(14,15)6-2-3-6/h4-6H,2-3H2,1H3
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n/an/a 160n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522149
PNG
(US11161815, Example 5)
Show SMILES [O-][N+](=O)c1ccc(Cl)nc1S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C10H11ClN2O4S/c11-9-6-5-8(13(14)15)10(12-9)18(16,17)7-3-1-2-4-7/h5-7H,1-4H2
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n/an/a 181n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522152
PNG
(US11161815, Example 8)
Show SMILES CN(C)c1ccc(c(n1)S(=O)(=O)C1CCCC1)[N+]([O-])=O
Show InChI InChI=1S/C12H17N3O4S/c1-14(2)11-8-7-10(15(16)17)12(13-11)20(18,19)9-5-3-4-6-9/h7-9H,3-6H2,1-2H3
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n/an/a 188n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Rattus norvegicus)
BDBM50551265
PNG
(CHEMBL4792536)
Show SMILES CN(CCOC(=O)\C=C\C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccc(F)c(F)c1
Show InChI InChI=1S/C25H27F3N2O4/c1-25(2,3)29-24(33)23(17-7-10-19(27)20(28)15-17)30(4)13-14-34-22(32)12-11-21(31)16-5-8-18(26)9-6-16/h5-12,15,23H,13-14H2,1-4H3,(H,29,33)/b12-11+
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n/an/a 190n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by color...


Eur J Med Chem 191: (2020)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM50547498
PNG
(CHEMBL4755909)
Show SMILES CN(C)c1ccc(\C=C\C=C2/CCC=CC2=O)cc1
Show InChI InChI=1S/C17H19NO/c1-18(2)16-12-10-14(11-13-16)6-5-8-15-7-3-4-9-17(15)19/h4-6,8-13H,3,7H2,1-2H3/b6-5+,15-8+
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n/an/a 200n/an/an/an/an/an/a



Nantong University

Curated by ChEMBL


Assay Description
Inhibition of TrxR in human BEL-7402/5-FU cells by colorimetric assay


J Nat Prod 83: 3041-3049 (2020)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM50547497
PNG
(CHEMBL4757091)
Show SMILES COc1cc(\C=C\C=C2/CCC=CC2=O)ccc1O
Show InChI InChI=1S/C16H16O3/c1-19-16-11-12(9-10-15(16)18)5-4-7-13-6-2-3-8-14(13)17/h3-5,7-11,18H,2,6H2,1H3/b5-4+,13-7+
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n/an/a 200n/an/an/an/an/an/a



Nantong University

Curated by ChEMBL


Assay Description
Inhibition of TrxR in human BEL-7402/5-FU cells by colorimetric assay


J Nat Prod 83: 3041-3049 (2020)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522155
PNG
(US11161815, Example 11)
Show SMILES COc1ccc(c(n1)S(=O)(=O)C(C)C)[N+]([O-])=O
Show InChI InChI=1S/C9H12N2O5S/c1-6(2)17(14,15)9-7(11(12)13)4-5-8(10-9)16-3/h4-6H,1-3H3
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n/an/a 204n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Rattus norvegicus)
BDBM50127227
PNG
((R)-2,4,6-Trimethyl-deca-2,4-dienoic acid {(1S,5S,...)
Show SMILES CCCC[C@@H](C)C=C(C)C=C(C)C(=O)NC1=C[C@@](O)(\C=C\C=CC=CC(=O)NC2C(=O)CCC2=O)[C@@H]2O[C@@H]2C1=O
Show InChI InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,26,28-29,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7?,12-9?,15-10+,20-16?,21-17?/t19-,28-,29-,31+/m1/s1
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n/an/a 272n/an/an/an/an/an/a



Florida International University

Curated by ChEMBL


Assay Description
Inhibition of NADPH-reduced recombinant rat TrxR1 expressed in Escherichia coli harboring gor mutant assessed as suppression of DTNB reduction pretre...


ACS Med Chem Lett 9: 318-322 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00489
BindingDB Entry DOI: 10.7270/Q2CV4MFF
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522151
PNG
(US11161815, Example 7)
Show SMILES CN(C)c1ccc(c(n1)S(=O)(=O)Cc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C14H15N3O4S/c1-16(2)13-9-8-12(17(18)19)14(15-13)22(20,21)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
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n/an/a 276n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Rattus norvegicus)
BDBM50385288
PNG
(CHEMBL2034987)
Show SMILES Fc1ccc2[se]n(CCn3[se]c4ccc(F)cc4c3=O)c(=O)c2c1
Show InChI InChI=1S/C16H10F2N2O2Se2/c17-9-1-3-13-11(7-9)15(21)19(23-13)5-6-20-16(22)12-8-10(18)2-4-14(12)24-20/h1-4,7-8H,5-6H2
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Peking University

Curated by ChEMBL


Assay Description
Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay


Bioorg Med Chem 20: 3816-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.033
BindingDB Entry DOI: 10.7270/Q2V69KND
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Rattus norvegicus)
BDBM50385273
PNG
(CHEMBL2035491)
Show SMILES Oc1ccc2[se]n(CCn3[se]c4ccc(O)cc4c3=O)c(=O)c2c1
Show InChI InChI=1S/C16H12N2O4Se2/c19-9-1-3-13-11(7-9)15(21)17(23-13)5-6-18-16(22)12-8-10(20)2-4-14(12)24-18/h1-4,7-8,19-20H,5-6H2
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n/an/a 320n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay


Bioorg Med Chem 20: 3816-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.033
BindingDB Entry DOI: 10.7270/Q2V69KND
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))
BDBM522153
PNG
(US11161815, Example 9)
Show SMILES CCCCCCS(=O)(=O)c1nc(ccc1[N+]([O-])=O)N(C)C
Show InChI InChI=1S/C13H21N3O4S/c1-4-5-6-7-10-21(19,20)13-11(16(17)18)8-9-12(14-13)15(2)3/h8-9H,4-7,10H2,1-3H3
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n/an/a 333n/an/an/an/an/an/a



Oblique Therapeutics AB

US Patent


Assay Description
Small molecule inhibition of recombinant thioredoxin reductase 1 (TrxR1) and gluthathione reductase (GR) was examined in 96-well plate format. 30 nM ...


US Patent US11161815 (2021)

More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Rattus norvegicus)
BDBM50385303
PNG
(CHEMBL2035460 | US8592468, EbSe14)
Show SMILES O=c1n(CCn2[se]c3ccccc3c2=O)[se]c2ccccc12
Show InChI InChI=1S/C16H12N2O2Se2/c19-15-11-5-1-3-7-13(11)21-17(15)9-10-18-16(20)12-6-2-4-8-14(12)22-18/h1-8H,9-10H2
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n/an/a 350n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by DNTB assay


Bioorg Med Chem 20: 3816-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.033
BindingDB Entry DOI: 10.7270/Q2V69KND
More data for this
Ligand-Target Pair
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