Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 6797   

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
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50156669 (4,5,6,7-TETRABROMO-BENZIMIDAZOLE | 4,5,6,7-tetrabr...) Show SMILES Brc1c(Br)c(Br)c2[nH]cnc2c1Br Show InChI InChI=1S/C7H2Br4N2/c8-2-3(9)5(11)7-6(4(2)10)12-1-13-7/h1H,(H,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	79.4	n/a	n/a	n/a	n/a	n/a	n/a
University of Western Ontario					Assay Description To determine the IC50 value of each inhibitor, reactions were initiated by addition of 154 pM NQO2 to a reaction buffer containing 150 μM SCDP a...				Biochemistry 54: 47-59 (2015) Article DOI: 10.1021/bi500959t BindingDB Entry DOI: 10.7270/Q2BV7FC9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50156670 (2-(dimethylamino)-4,5,6,7-tetrabromo-1H-benzimidaz...) Show SMILES CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 Show InChI InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	484	n/a	n/a	n/a	n/a	n/a	n/a
University of Western Ontario					Assay Description To determine the IC50 value of each inhibitor, reactions were initiated by addition of 154 pM NQO2 to a reaction buffer containing 150 μM SCDP a...				Biochemistry 54: 47-59 (2015) Article DOI: 10.1021/bi500959t BindingDB Entry DOI: 10.7270/Q2BV7FC9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM11323 (4,5,6,7-tetrabromo-1H-1,2,3-benzotriazole | 4,5,6,...) Show SMILES Brc1c(Br)c(Br)c2[nH]nnc2c1Br Show InChI InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	1.28E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Western Ontario					Assay Description To determine the IC50 value of each inhibitor, reactions were initiated by addition of 154 pM NQO2 to a reaction buffer containing 150 μM SCDP a...				Biochemistry 54: 47-59 (2015) Article DOI: 10.1021/bi500959t BindingDB Entry DOI: 10.7270/Q2BV7FC9
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50156669 (4,5,6,7-TETRABROMO-BENZIMIDAZOLE | 4,5,6,7-tetrabr...) Show SMILES Brc1c(Br)c(Br)c2[nH]cnc2c1Br Show InChI InChI=1S/C7H2Br4N2/c8-2-3(9)5(11)7-6(4(2)10)12-1-13-7/h1H,(H,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	18.1	n/a	n/a	n/a	n/a	n/a
University of Western Ontario					Assay Description To assess direct binding of inhibitors to oxidized NQO2 (NQO2ox), fluorescence quenching of FAD was monitored with an excitation wavelength of 350 nm...				Biochemistry 54: 47-59 (2015) Article DOI: 10.1021/bi500959t BindingDB Entry DOI: 10.7270/Q2BV7FC9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM11323 (4,5,6,7-tetrabromo-1H-1,2,3-benzotriazole | 4,5,6,...) Show SMILES Brc1c(Br)c(Br)c2[nH]nnc2c1Br Show InChI InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	7.11E+3	n/a	n/a	n/a	n/a	n/a
University of Western Ontario					Assay Description To assess direct binding of inhibitors to oxidized NQO2 (NQO2ox), fluorescence quenching of FAD was monitored with an excitation wavelength of 350 nm...				Biochemistry 54: 47-59 (2015) Article DOI: 10.1021/bi500959t BindingDB Entry DOI: 10.7270/Q2BV7FC9
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50156670 (2-(dimethylamino)-4,5,6,7-tetrabromo-1H-benzimidaz...) Show SMILES CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 Show InChI InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	36.4	n/a	n/a	n/a	n/a	n/a
University of Western Ontario					Assay Description To assess direct binding of inhibitors to oxidized NQO2 (NQO2ox), fluorescence quenching of FAD was monitored with an excitation wavelength of 350 nm...				Biochemistry 54: 47-59 (2015) Article DOI: 10.1021/bi500959t BindingDB Entry DOI: 10.7270/Q2BV7FC9
					More data for this Ligand-Target Pair				3D Structure (crystal)