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PubMed code 25016371

Compile data set for download or QSAR
Found 13 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 glutathione reductase


(Schistosoma mansoni)
BDBM50049873
PNG
(CHEMBL3322287)
Show SMILES NC(=O)c1c(no[n+]1[O-])C(=O)N1CC2N(CCc3ccccc23)C(=O)C1
Show InChI InChI=1S/C16H15N5O5/c17-15(23)14-13(18-26-21(14)25)16(24)19-7-11-10-4-2-1-3-9(10)5-6-20(11)12(22)8-19/h1-4,11H,5-8H2,(H2,17,23)
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PubMed
n/an/a 10n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50049868
PNG
(CHEMBL3322292)
Show SMILES NC(=O)c1c(COc2ccc3CCN4C(CN(CC4=O)C(=O)C4CCCCC4)c3c2)no[n+]1[O-]
Show InChI InChI=1S/C23H27N5O6/c24-22(30)21-18(25-34-28(21)32)13-33-16-7-6-14-8-9-27-19(17(14)10-16)11-26(12-20(27)29)23(31)15-4-2-1-3-5-15/h6-7,10,15,19H,1-5,8-9,11-13H2,(H2,24,30)
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n/an/a 83n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50049874
PNG
(CHEMBL3322286)
Show SMILES COC(=O)c1c(no[n+]1[O-])C(=O)N1CC2N(CCc3ccccc23)C(=O)C1
Show InChI InChI=1S/C17H16N4O6/c1-26-17(24)15-14(18-27-21(15)25)16(23)19-8-12-11-5-3-2-4-10(11)6-7-20(12)13(22)9-19/h2-5,12H,6-9H2,1H3
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n/an/a 148n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50049872
PNG
(CHEMBL3322288)
Show SMILES [O-][n+]1onc(C(=O)N2CC3N(CCc4ccccc34)C(=O)C2)c1C#N
Show InChI InChI=1S/C16H13N5O4/c17-7-12-15(18-25-21(12)24)16(23)19-8-13-11-4-2-1-3-10(11)5-6-20(13)14(22)9-19/h1-4,13H,5-6,8-9H2
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n/an/a 316n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50049867
PNG
(CHEMBL3322293)
Show SMILES [O-][n+]1onc(COc2ccc3CCN4C(CN(CC4=O)C(=O)C4CCCCC4)c3c2)c1C#N
Show InChI InChI=1S/C23H25N5O5/c24-11-20-19(25-33-28(20)31)14-32-17-7-6-15-8-9-27-21(18(15)10-17)12-26(13-22(27)29)23(30)16-4-2-1-3-5-16/h6-7,10,16,21H,1-5,8-9,12-14H2
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n/an/a 350n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50038412
PNG
(2-Oxy-4-phenyl-furazan-3-carbonitrile | 3-cyano-4-...)
Show SMILES [O-][n+]1onc(c1C#N)-c1ccccc1
Show InChI InChI=1S/C9H5N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H
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Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50049864
PNG
(CHEMBL3322356)
Show SMILES [O-][n+]1onc(OCCCOc2ccc3CCN4C(CN(CC4=O)C(=O)C4CCCCC4)c3c2)c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H34N4O8S/c35-27-20-32(29(36)22-8-3-1-4-9-22)19-26-25-18-23(13-12-21(25)14-15-33(26)27)40-16-7-17-41-28-30(34(37)42-31-28)43(38,39)24-10-5-2-6-11-24/h2,5-6,10-13,18,22,26H,1,3-4,7-9,14-17,19-20H2
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n/an/a 8.50E+3n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50049863
PNG
(CHEMBL3322357)
Show SMILES O=C(C1CCCCC1)N1CC2N(CCc3ccc(OCCCOc4nonc4S(=O)(=O)c4ccccc4)cc23)C(=O)C1
Show InChI InChI=1S/C30H34N4O7S/c35-27-20-33(30(36)22-8-3-1-4-9-22)19-26-25-18-23(13-12-21(25)14-15-34(26)27)39-16-7-17-40-28-29(32-41-31-28)42(37,38)24-10-5-2-6-11-24/h2,5-6,10-13,18,22,26H,1,3-4,7-9,14-17,19-20H2
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50049871
PNG
(CHEMBL3322289)
Show SMILES COC(=O)c1nonc1C(=O)N1CC2N(CCc3ccccc23)C(=O)C1
Show InChI InChI=1S/C17H16N4O5/c1-25-17(24)15-14(18-26-19-15)16(23)20-8-12-11-5-3-2-4-10(11)6-7-21(12)13(22)9-20/h2-5,12H,6-9H2,1H3
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50049869
PNG
(CHEMBL3322291)
Show SMILES O=C(N1CC2N(CCc3ccccc23)C(=O)C1)c1nonc1C#N
Show InChI InChI=1S/C16H13N5O3/c17-7-12-15(19-24-18-12)16(23)20-8-13-11-4-2-1-3-10(11)5-6-21(13)14(22)9-20/h1-4,13H,5-6,8-9H2
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50049870
PNG
(CHEMBL3322290)
Show SMILES NC(=O)c1nonc1C(=O)N1CC2N(CCc3ccccc23)C(=O)C1
Show InChI InChI=1S/C16H15N5O4/c17-15(23)13-14(19-25-18-13)16(24)20-7-11-10-4-2-1-3-9(10)5-6-21(11)12(22)8-20/h1-4,11H,5-8H2,(H2,17,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50049865
PNG
(CHEMBL3322355)
Show SMILES O=C(C1CCCCC1)N1CC2N(CCc3ccc(OCc4nonc4C#N)cc23)C(=O)C1
Show InChI InChI=1S/C23H25N5O4/c24-11-19-20(26-32-25-19)14-31-17-7-6-15-8-9-28-21(18(15)10-17)12-27(13-22(28)29)23(30)16-4-2-1-3-5-16/h6-7,10,16,21H,1-5,8-9,12-14H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
Thioredoxin glutathione reductase


(Schistosoma mansoni)
BDBM50049866
PNG
(CHEMBL3322294)
Show SMILES NC(=O)c1nonc1COc1ccc2CCN3C(CN(CC3=O)C(=O)C3CCCCC3)c2c1
Show InChI InChI=1S/C23H27N5O5/c24-22(30)21-18(25-33-26-21)13-32-16-7-6-14-8-9-28-19(17(14)10-16)11-27(12-20(28)29)23(31)15-4-2-1-3-5-15/h6-7,10,15,19H,1-5,8-9,11-13H2,(H2,24,30)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universit£ of Torino

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni recombinant thioredoxin glutathione reductase assessed as 5-thio-2nitrobezoic acid formation after 3 mins


Eur J Med Chem 84: 135-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.007
BindingDB Entry DOI: 10.7270/Q21G0NW8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%