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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Thioredoxin reductase (TrxR)' AND taxid = 83333   
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 (TrxR)


(Escherichia coli (strain K12))
BDBM50385299
PNG
(CHEMBL2035464 | US8592468, EbSe16)
Show SMILES O=c1n(CCCCCCn2[se]c3ccccc3c2=O)[se]c2ccccc12
Show InChI InChI=1S/C20H20N2O2Se2/c23-19-15-9-3-5-11-17(15)25-21(19)13-7-1-2-8-14-22-20(24)16-10-4-6-12-18(16)26-22/h3-6,9-12H,1-2,7-8,13-14H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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US Patent
10n/a 2.25E+3n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM50385302
PNG
(CHEMBL2035461 | US8592468, EbSe15)
Show SMILES O=c1n(CCCn2[se]c3ccccc3c2=O)[se]c2ccccc12
Show InChI InChI=1S/C17H14N2O2Se2/c20-16-12-6-1-3-8-14(12)22-18(16)10-5-11-19-17(21)13-7-2-4-9-15(13)23-19/h1-4,6-9H,5,10-11H2
PDB
MMDB

KEGG

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US Patent
40n/a 2.10E+3n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC sid
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US Patent
50n/a 2.00E+3n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM106948
PNG
(US8592468, EbSe12)
Show SMILES [O-][N+](=O)c1cccnc1-n1[se]c2ccccc2c1=O
Show InChI InChI=1S/C12H7N3O3Se/c16-12-8-4-1-2-6-10(8)19-14(12)11-9(15(17)18)5-3-7-13-11/h1-7H
PDB
MMDB

KEGG

UniProtKB/SwissProt

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UniChem
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US Patent
250n/a 3.00E+3n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM106941
PNG
(US8592468, EbSe8)
Show SMILES Cc1cc(Cl)ccc1-n1[se]c2ccccc2c1=O
Show InChI InChI=1S/C14H10ClNOSe/c1-9-8-10(15)6-7-12(9)16-14(17)11-4-2-3-5-13(11)18-16/h2-8H,1H3
PDB
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KEGG

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US Patent
250n/a 6.00E+3n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
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KEGG

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US Patent
300n/a 6.00E+3n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM106940
PNG
(US8592468, EbSe7)
Show SMILES Clc1ccc(cc1)-n1[se]c2ccccc2c1=O
Show InChI InChI=1S/C13H8ClNOSe/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H
PDB
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KEGG

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US Patent
550n/a 7.00E+3n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM106944
PNG
(US8592468, EbSe2)
Show SMILES O=c1[nH][se]c2ccccc12
Show InChI InChI=1S/C7H5NOSe/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
PDB
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KEGG

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1.00E+3n/a 1.50E+4n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM106942
PNG
(US8592468, EbSe9)
Show SMILES O=COc1ccccc1-n1[se]c2ccccc2c1=O
Show InChI InChI=1S/C14H9NO3Se/c16-9-18-12-7-3-2-6-11(12)15-14(17)10-5-1-4-8-13(10)19-15/h1-9H
PDB
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KEGG

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1.20E+3n/a 7.50E+3n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM106949
PNG
(US8592468, EbSe13)
Show SMILES O=c1n([se]c2ccccc12)-c1ccncc1
Show InChI InChI=1S/C12H8N2OSe/c15-12-10-3-1-2-4-11(10)16-14(12)9-5-7-13-8-6-9/h1-8H
PDB
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KEGG

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US Patent
1.50E+3n/a 3.00E+3n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM106943
PNG
(US8592468, EbSe10)
Show SMILES OC(=O)c1ccc(cc1)-n1[se]c2ccccc2c1=O
Show InChI InChI=1S/C14H9NO3Se/c16-13-11-3-1-2-4-12(11)19-15(13)10-7-5-9(6-8-10)14(17)18/h1-8H,(H,17,18)
PDB
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KEGG

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US Patent
n/an/a 1.50E+3n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM106946
PNG
(US8592468, EbSe4)
Show SMILES CC(C)(C)n1[se]c2ccccc2c1=O
Show InChI InChI=1S/C11H13NOSe/c1-11(2,3)12-10(13)8-6-4-5-7-9(8)14-12/h4-7H,1-3H3
PDB
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KEGG

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n/an/a 1.50E+4n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM106945
PNG
(US8592468, EbSe3)
Show SMILES Cn1[se]c2ccccc2c1=O
Show InChI InChI=1S/C8H7NOSe/c1-9-8(10)6-4-2-3-5-7(6)11-9/h2-5H,1H3
PDB
MMDB

KEGG

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UniChem
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n/an/a 1.50E+4n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

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


(Escherichia coli (strain K12))
BDBM106947
PNG
(US8592468, EbSe11)
Show SMILES Clc1ccc(nc1)-n1[se]c2ccccc2c1=O
Show InChI InChI=1S/C12H7ClN2OSe/c13-8-5-6-11(14-7-8)15-12(16)9-3-1-2-4-10(9)17-15/h1-7H
PDB
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n/an/a>4.00E+4n/an/an/an/an/an/a



Thioredoxin Systems AB

US Patent


Assay Description
All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB ...


US Patent US8592468 (2013)

More data for this
Ligand-Target Pair