Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Quinone oxidoreductase'   

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
Quinone oxidoreductase (Homo sapiens)	BDBM50459706 (CHEMBL4214264) Show SMILES Oc1cccc(F)c1-c1c(Cl)cc2c(ncnc2c1F)N1CCN(CC1)C(=O)C=C |(15.91,-23.99,;14.37,-23.99,;13.61,-22.65,;12.06,-22.66,;11.29,-23.99,;12.07,-25.31,;11.29,-26.64,;13.61,-25.32,;14.37,-26.64,;15.91,-26.64,;16.68,-25.31,;16.68,-27.97,;15.91,-29.32,;16.67,-30.65,;15.91,-31.97,;14.36,-31.97,;13.6,-30.64,;14.37,-29.31,;13.6,-27.98,;12.05,-27.98,;18.21,-30.64,;18.98,-31.98,;20.51,-31.99,;21.3,-30.65,;20.52,-29.31,;18.98,-29.3,;22.84,-30.66,;23.61,-29.32,;23.6,-32,;25.15,-32,)| Show InChI InChI=1S/C21H17ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-5,10-11,29H,1,6-9H2	PDB NCI pathway Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.44E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent binding affinity to CRYZ at Cys45 residue in human NCI-H358 cells assessed as reduction of log2 H/L ratio for tryptic peptide VHACGVNPVETYIR...				Citation and Details Article DOI: 10.1021/acsmedchemlett.8b00110 BindingDB Entry DOI: 10.7270/Q2RV0SDZ
					More data for this Ligand-Target Pair
Quinone oxidoreductase (Homo sapiens)	BDBM50505033 (CHEMBL4518887) Show SMILES [O-][N+](=O)c1ccc2CNP(=O)(Oc2c1)N(CCCl)CCCl Show InChI InChI=1S/C11H14Cl2N3O4P/c12-3-5-15(6-4-13)21(19)14-8-9-1-2-10(16(17)18)7-11(9)20-21/h1-2,7H,3-6,8H2,(H,14,19)	PDB NCI pathway Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of human Quinone oxidoreductase				J Med Chem 62: 2851-2893 (2019) Article DOI: 10.1021/acs.jmedchem.8b00147 BindingDB Entry DOI: 10.7270/Q2ZP49CC
					More data for this Ligand-Target Pair
Quinone oxidoreductase (Homo sapiens)	BDBM50505034 (CHEMBL213994) Show SMILES [O-][N+](=O)c1ccc(cc1)C1CCOP(=O)(N1)N(CCCl)CCCl Show InChI InChI=1S/C13H18Cl2N3O4P/c14-6-8-17(9-7-15)23(21)16-13(5-10-22-23)11-1-3-12(4-2-11)18(19)20/h1-4,13H,5-10H2,(H,16,21)	PDB NCI pathway Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of human Quinone oxidoreductase				J Med Chem 62: 2851-2893 (2019) Article DOI: 10.1021/acs.jmedchem.8b00147 BindingDB Entry DOI: 10.7270/Q2ZP49CC
					More data for this Ligand-Target Pair
Quinone oxidoreductase (Mus musculus)	BDBM50204916 (8-hydroxy-3-methyl-9-oxo-9H-xanthene-1-carboxylic ...) Show SMILES Cc1cc(C(O)=O)c2c(c1)oc1cccc(O)c1c2=O Show InChI InChI=1S/C15H10O5/c1-7-5-8(15(18)19)12-11(6-7)20-10-4-2-3-9(16)13(10)14(12)17/h2-6,16H,1H3,(H,18,19)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells				J Nat Prod 70: 353-60 (2007) Article DOI: 10.1021/np060505o BindingDB Entry DOI: 10.7270/Q2930STQ
					More data for this Ligand-Target Pair
Quinone oxidoreductase (Mus musculus)	BDBM50204915 ((1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-...) Show SMILES C[C@H]1C[C@H](O)[C@@H]2C(=O)c3c(O)cccc3O[C@]2(C)[C@H]1O Show InChI InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells				J Nat Prod 70: 353-60 (2007) Article DOI: 10.1021/np060505o BindingDB Entry DOI: 10.7270/Q2930STQ
					More data for this Ligand-Target Pair
Quinone oxidoreductase (Mus musculus)	BDBM50204912 ((1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-6-methoxy-3,4a...) Show SMILES COc1cc(O)c2C(=O)[C@H]3[C@@H](O)C[C@H](C)[C@H](O)[C@@]3(C)Oc2c1 Show InChI InChI=1S/C16H20O6/c1-7-4-10(18)13-14(19)12-9(17)5-8(21-3)6-11(12)22-16(13,2)15(7)20/h5-7,10,13,15,17-18,20H,4H2,1-3H3/t7-,10-,13+,15-,16-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells				J Nat Prod 70: 353-60 (2007) Article DOI: 10.1021/np060505o BindingDB Entry DOI: 10.7270/Q2930STQ
					More data for this Ligand-Target Pair
Quinone oxidoreductase (Mus musculus)	BDBM50204913 (2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic...) Show SMILES Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(c1)C(O)=O Show InChI InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells				J Nat Prod 70: 353-60 (2007) Article DOI: 10.1021/np060505o BindingDB Entry DOI: 10.7270/Q2930STQ
					More data for this Ligand-Target Pair
Quinone oxidoreductase (Mus musculus)	BDBM50204914 ((1S,3S,4S,4a,9aS)-1,3,4,8-tetrahydroxy-4a,6-dimeth...) Show SMILES Cc1cc(O)c2C(=O)[C@H]3[C@@H](O)C[C@H](O)[C@H](O)[C@@]3(C)Oc2c1 Show InChI InChI=1S/C15H18O6/c1-6-3-7(16)11-10(4-6)21-15(2)12(13(11)19)8(17)5-9(18)14(15)20/h3-4,8-9,12,14,16-18,20H,5H2,1-2H3/t8-,9-,12+,14-,15-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Induction of NAD(P)H:quinone reductase in mouse Hepa 1c1c7 cells				J Nat Prod 70: 353-60 (2007) Article DOI: 10.1021/np060505o BindingDB Entry DOI: 10.7270/Q2930STQ
					More data for this Ligand-Target Pair