Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 9946   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Thioredoxin reductase 1, cytoplasmic (Homo sapiens (Human))	BDBM501863 (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	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.854	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic (Homo sapiens (Human))	BDBM501865 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.99	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic (Homo sapiens (Human))	BDBM501860 (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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic (Homo sapiens (Human))	BDBM501866 (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	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic (Homo sapiens (Human))	BDBM501864 (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	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10.8	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic (Homo sapiens (Human))	BDBM501860 (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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	26.8	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic (Homo sapiens (Human))	BDBM501861 (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	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	56.9	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic (Homo sapiens (Human))	BDBM501862 (US11028067, Example 3) Show SMILES CN(C)c1ccc(c(n1)S(=O)(=O)c1ccccn1)[N+]([O-])=O Show InChI InChI=1S/C12H12N4O4S/c1-15(2)10-7-6-9(16(17)18)12(14-10)21(19,20)11-5-3-4-8-13-11/h3-8H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	558	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Glutathione reductase, mitochondrial (Homo sapiens (Human))	BDBM501861 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.89E+3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Glutathione reductase, mitochondrial (Homo sapiens (Human))	BDBM501863 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.12E+4	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Glutathione reductase, mitochondrial (Homo sapiens (Human))	BDBM501860 (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.42E+4	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Glutathione reductase, mitochondrial (Homo sapiens (Human))	BDBM501865 (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)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+8	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Glutathione reductase, mitochondrial (Homo sapiens (Human))	BDBM501862 (US11028067, Example 3) Show SMILES CN(C)c1ccc(c(n1)S(=O)(=O)c1ccccn1)[N+]([O-])=O Show InChI InChI=1S/C12H12N4O4S/c1-15(2)10-7-6-9(16(17)18)12(14-10)21(19,20)11-5-3-4-8-13-11/h3-8H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+8	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Glutathione reductase, mitochondrial (Homo sapiens (Human))	BDBM501866 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+8	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair
Glutathione reductase, mitochondrial (Homo sapiens (Human))	BDBM501864 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+8	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2Q81H65
					More data for this Ligand-Target Pair