Compile Data Set for Download or QSAR

Found 420 hits with Last Name = 'bryce' and Initial = 'ra'   

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
Thymidine phosphorylase (Homo sapiens (Human))	BDBM50121753 (1-(5-Chloro-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin...) Show SMILES NC1=[N+](Cc2[nH]c(=O)[nH]c(=O)c2Cl)CCC1 |c:1| Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against human thymidine phosphorylase				Bioorg Med Chem Lett 13: 3705-9 (2003) BindingDB Entry DOI: 10.7270/Q2SQ90ZZ
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20079 (5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,...) Show SMILES Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against thymidine phosphorylase				J Med Chem 48: 392-402 (2005) Article DOI: 10.1021/jm049494r BindingDB Entry DOI: 10.7270/Q2445N8K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20079 (5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,...) Show SMILES Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Manchester Curated by ChEMBL					Assay Description Inhibition of human recombinant thymidine phosphorylase by [3H]thymidine incorporation assay				Eur J Med Chem 43: 1248-60 (2008) Article DOI: 10.1016/j.ejmech.2007.07.015 BindingDB Entry DOI: 10.7270/Q2Z31ZDP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidine phosphorylase (Escherichia coli)	BDBM50122770 (6-Amino-5-bromo-1H-pyrimidine-2,4-dione | 6-Amino-...) Show SMILES Nc1[nH]c(=O)[nH]c(=O)c1Br Show InChI InChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against Escherichia coli thymidine phosphorylase				J Med Chem 48: 392-402 (2005) Article DOI: 10.1021/jm049494r BindingDB Entry DOI: 10.7270/Q2445N8K
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM50122770 (6-Amino-5-bromo-1H-pyrimidine-2,4-dione | 6-Amino-...) Show SMILES Nc1[nH]c(=O)[nH]c(=O)c1Br Show InChI InChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against Escherichia coli thymidine phosphorylase				Bioorg Med Chem Lett 13: 3705-9 (2003) BindingDB Entry DOI: 10.7270/Q2SQ90ZZ
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM50134399 (1,7-Dihydro-pyrrolo[2,3-d]pyrimidine-2,4-dione | 7...) Show SMILES O=c1[nH]c2[nH]ccc2c(=O)[nH]1 Show InChI InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Manchester Curated by ChEMBL					Assay Description Inhibition of bovine xanthine oxidase using hypoxanthine as a substrate				Eur J Med Chem 43: 1248-60 (2008) Article DOI: 10.1016/j.ejmech.2007.07.015 BindingDB Entry DOI: 10.7270/Q2Z31ZDP
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM50134399 (1,7-Dihydro-pyrrolo[2,3-d]pyrimidine-2,4-dione | 7...) Show SMILES O=c1[nH]c2[nH]ccc2c(=O)[nH]1 Show InChI InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	7.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Manchester Curated by ChEMBL					Assay Description Inhibition of bovine xanthine oxidase using xanthine as a substrate				Eur J Med Chem 43: 1248-60 (2008) Article DOI: 10.1016/j.ejmech.2007.07.015 BindingDB Entry DOI: 10.7270/Q2Z31ZDP
					More data for this Ligand-Target Pair
Trans-sialidase (Trypanosoma cruzi)	BDBM50118216 ((4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl di...) Show SMILES Cc1ncc(COP(O)(O)=O)c(C=O)c1O Show InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7.30E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trans-Sialidase				Bioorg Med Chem Lett 19: 589-96 (2009) Article DOI: 10.1016/j.bmcl.2008.12.065 BindingDB Entry DOI: 10.7270/Q2X92C7J
					More data for this Ligand-Target Pair
Trans-sialidase (Trypanosoma cruzi)	BDBM4706 ((2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-...) Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7| Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.23E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi trans-Sialidase				Bioorg Med Chem Lett 19: 589-96 (2009) Article DOI: 10.1016/j.bmcl.2008.12.065 BindingDB Entry DOI: 10.7270/Q2X92C7J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidine phosphorylase (Homo sapiens (Human))	BDBM50134398 (1-methyl-2,5-dioxo-4-pentylimidazolidine-4-carbald...) Show SMILES CCCCCC1(NC(=O)N(C)C1=O)C=NNC(N)=O |w:14.15| Show InChI InChI=1S/C11H19N5O3/c1-3-4-5-6-11(7-13-15-9(12)18)8(17)16(2)10(19)14-11/h7H,3-6H2,1-2H3,(H,14,19)(H3,12,15,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.25E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against Escherichia coli phosphorylase				Bioorg Med Chem Lett 13: 3705-9 (2003) BindingDB Entry DOI: 10.7270/Q2SQ90ZZ
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM50134398 (1-methyl-2,5-dioxo-4-pentylimidazolidine-4-carbald...) Show SMILES CCCCCC1(NC(=O)N(C)C1=O)C=NNC(N)=O |w:14.15| Show InChI InChI=1S/C11H19N5O3/c1-3-4-5-6-11(7-13-15-9(12)18)8(17)16(2)10(19)14-11/h7H,3-6H2,1-2H3,(H,14,19)(H3,12,15,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	2.50E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against Escherichia coli thymidine phosphorylase				Bioorg Med Chem Lett 13: 3705-9 (2003) BindingDB Entry DOI: 10.7270/Q2SQ90ZZ
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Mus musculus)	BDBM50134397 (5-Methyl-1H-pyrimidine-2,4-dione | CHEMBL993 | THY...) Show SMILES Cc1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	3.47E+8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against mouse liver thymidine phosphorylase at 0.15 mM thymidine substrate				Bioorg Med Chem Lett 13: 3705-9 (2003) BindingDB Entry DOI: 10.7270/Q2SQ90ZZ
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35536 (symmetric dicoumarol analogue, 12) Show SMILES Oc1c(Cc2c(O)c3ccc4ccccc4c3oc2=O)c(=O)oc2c1ccc1ccccc21 Show InChI InChI=1S/C27H16O6/c28-22-18-11-9-14-5-1-3-7-16(14)24(18)32-26(30)20(22)13-21-23(29)19-12-10-15-6-2-4-8-17(15)25(19)33-27(21)31/h1-12,28-29H,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.180	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35534 (symmetric dicoumarol analogue, 10) Show SMILES Cc1cc2oc(=O)c(Cc3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2cc1C Show InChI InChI=1S/C23H20O6/c1-10-5-14-18(7-12(10)3)28-22(26)16(20(14)24)9-17-21(25)15-6-11(2)13(4)8-19(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.410	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35537 (symmetric dicoumarol analogue, 13) Show SMILES Cc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C Show InChI InChI=1S/C23H20O6/c1-10-5-7-14-18(24)16(22(26)28-20(14)12(10)3)9-17-19(25)15-8-6-11(2)13(4)21(15)29-23(17)27/h5-8,24-25H,9H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.420	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35544 (4-hydroxy-2H-chromen-2-one core, 20) Show SMILES Oc1c(Cc2ccc3ccccc3c2)c(=O)oc2c1ccc1ccccc21 Show InChI InChI=1S/C24H16O3/c25-22-20-12-11-17-6-3-4-8-19(17)23(20)27-24(26)21(22)14-15-9-10-16-5-1-2-7-18(16)13-15/h1-13,25H,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35541 (4-hydroxy-2H-chromen-2-one core, 17) Show SMILES Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C Show InChI InChI=1S/C22H18O3/c1-13-9-18-20(10-14(13)2)25-22(24)19(21(18)23)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11,23H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...) Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12 Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	DrugBank MMDB Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35527 (symmetric dicoumarol analogue, 3) Show SMILES COc1cccc2oc(=O)c(Cc3c(O)c4c(OC)cccc4oc3=O)c(O)c12 Show InChI InChI=1S/C21H16O8/c1-26-12-5-3-7-14-16(12)18(22)10(20(24)28-14)9-11-19(23)17-13(27-2)6-4-8-15(17)29-21(11)25/h3-8,22-23H,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35531 (symmetric dicoumarol analogue, 7) Show SMILES Oc1c(Cc2c(O)c3ccc(F)cc3oc2=O)c(=O)oc2cc(F)ccc12 Show InChI InChI=1S/C19H10F2O6/c20-8-1-3-10-14(5-8)26-18(24)12(16(10)22)7-13-17(23)11-4-2-9(21)6-15(11)27-19(13)25/h1-6,22-23H,7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35530 (symmetric dicoumarol analogue, 6) Show SMILES Oc1c(Cc2c(O)c3cc(F)ccc3oc2=O)c(=O)oc2ccc(F)cc12 Show InChI InChI=1S/C19H10F2O6/c20-8-1-3-14-10(5-8)16(22)12(18(24)26-14)7-13-17(23)11-6-9(21)2-4-15(11)27-19(13)25/h1-6,22-23H,7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35533 (symmetric dicoumarol analogue, 9) Show SMILES Oc1c(Cc2c(O)c3cc(Br)cc(Br)c3oc2=O)c(=O)oc2c(Br)cc(Br)cc12 Show InChI InChI=1S/C19H8Br4O6/c20-6-1-8-14(24)10(18(26)28-16(8)12(22)3-6)5-11-15(25)9-2-7(21)4-13(23)17(9)29-19(11)27/h1-4,24-25H,5H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM50055714 (3-(4,7-dihydroxy-2-oxo-2H-3-chromenylmethyl)-4,7-d...) Show SMILES Oc1ccc2c(O)c(Cc3c(O)c4ccc(O)cc4oc3=O)c(=O)oc2c1 Show InChI InChI=1S/C19H12O8/c20-8-1-3-10-14(5-8)26-18(24)12(16(10)22)7-13-17(23)11-4-2-9(21)6-15(11)27-19(13)25/h1-6,20-23H,7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO1				J Med Chem 50: 6316-25 (2007) Article DOI: 10.1021/jm070472p BindingDB Entry DOI: 10.7270/Q2DV1JM1
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin | 3,3''''-...) Show SMILES Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12 Show InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid UniChem Similars	DrugBank MMDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO1				J Med Chem 50: 6316-25 (2007) Article DOI: 10.1021/jm070472p BindingDB Entry DOI: 10.7270/Q2DV1JM1
					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35529 (symmetric dicoumarol analogue, 5) Show SMILES COc1ccc2c(O)c(Cc3c(O)c4ccc(OC)cc4oc3=O)c(=O)oc2c1 Show InChI InChI=1S/C21H16O8/c1-26-10-3-5-12-16(7-10)28-20(24)14(18(12)22)9-15-19(23)13-6-4-11(27-2)8-17(13)29-21(15)25/h3-8,22-23H,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50317140 (5-(2-(diethylamino)ethylamino)-7-hydroxy-8,9-dimet...) Show SMILES CCN(CC)CCNc1ccc2ncn3c2c1c(=O)c1c(O)c(OC)c(OC)cc31 Show InChI InChI=1S/C22H26N4O4/c1-5-25(6-2)10-9-23-13-7-8-14-19-17(13)20(27)18-15(26(19)12-24-14)11-16(29-3)22(30-4)21(18)28/h7-8,11-12,23,28H,5-6,9-10H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
the University of Manchester and Manchester Cancer Research Center Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry				Bioorg Med Chem Lett 20: 2832-6 (2010) Article DOI: 10.1016/j.bmcl.2010.03.051 BindingDB Entry DOI: 10.7270/Q2FB533K
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35547 (4-hydroxy-2H-chromen-2-one core, 23) Show SMILES Oc1c(Cc2ccc3ccccc3c2)c(=O)oc2ccc3ccccc3c12 Show InChI InChI=1S/C24H16O3/c25-23-20(14-15-9-10-16-5-1-2-7-18(16)13-15)24(26)27-21-12-11-17-6-3-4-8-19(17)22(21)23/h1-13,25H,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35543 (4-hydroxy-2H-chromen-2-one core, 19) Show SMILES Oc1c(Cc2cccc3ccccc23)c(=O)oc2c1ccc1ccccc21 Show InChI InChI=1S/C24H16O3/c25-22-20-13-12-16-7-2-4-11-19(16)23(20)27-24(26)21(22)14-17-9-5-8-15-6-1-3-10-18(15)17/h1-13,25H,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35546 (4-hydroxy-2H-chromen-2-one core, 22) Show SMILES Oc1c(Cc2cccc3ccccc23)c(=O)oc2ccc3ccccc3c12 Show InChI InChI=1S/C24H16O3/c25-23-20(14-17-9-5-8-15-6-1-3-10-18(15)17)24(26)27-21-13-12-16-7-2-4-11-19(16)22(21)23/h1-13,25H,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35540 (4-hydroxy-2H-chromen-2-one core, 16) Show SMILES Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C Show InChI InChI=1S/C22H18O3/c1-13-10-18-20(11-14(13)2)25-22(24)19(21(18)23)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,23H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	7.70	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50008356 (5-(2-(diethylamino)ethylamino)-8-methoxy-1-methyl-...) Show SMILES CCN(CC)CCNc1ccc2nc(C)n3c2c1c(=O)c1cc(OC)ccc31 Show InChI InChI=1S/C22H26N4O2/c1-5-25(6-2)12-11-23-17-8-9-18-21-20(17)22(27)16-13-15(28-4)7-10-19(16)26(21)14(3)24-18/h7-10,13,23H,5-6,11-12H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
the University of Manchester and Manchester Cancer Research Center Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry				Bioorg Med Chem Lett 20: 2832-6 (2010) Article DOI: 10.1016/j.bmcl.2010.03.051 BindingDB Entry DOI: 10.7270/Q2FB533K
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35532 (symmetric dicoumarol analogue, 8) Show SMILES Oc1c(Cc2c(O)c3cc(Cl)ccc3oc2=O)c(=O)oc2ccc(Cl)cc12 Show InChI InChI=1S/C19H10Cl2O6/c20-8-1-3-14-10(5-8)16(22)12(18(24)26-14)7-13-17(23)11-6-9(21)2-4-15(11)27-19(13)25/h1-6,22-23H,7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35552 (4-hydroxy-2H-chromen-2-one core, 29) Show SMILES Cc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C Show InChI InChI=1S/C20H20O3/c1-11-5-6-15(7-12(11)2)10-17-19(21)16-8-13(3)14(4)9-18(16)23-20(17)22/h5-9,21H,10H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.90	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50515994 (CHEMBL4514167) Show SMILES COc1ccc2nc(C)cc(N\N=C\c3cccnc3)c2c1 Show InChI InChI=1S/C17H16N4O/c1-12-8-17(21-19-11-13-4-3-7-18-10-13)15-9-14(22-2)5-6-16(15)20-12/h3-11H,1-2H3,(H,20,21)/b19-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111649 BindingDB Entry DOI: 10.7270/Q2FT8QCK
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35528 (symmetric dicoumarol analogue, 4) Show SMILES COc1ccc2oc(=O)c(Cc3c(O)c4cc(OC)ccc4oc3=O)c(O)c2c1 Show InChI InChI=1S/C21H16O8/c1-26-10-3-5-16-12(7-10)18(22)14(20(24)28-16)9-15-19(23)13-8-11(27-2)4-6-17(13)29-21(15)25/h3-8,22-23H,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50515978 (CHEMBL1967497) Show SMILES COc1ccc2nc(C)cc(N\N=C\c3cccc(OC)c3O)c2c1 Show InChI InChI=1S/C19H19N3O3/c1-12-9-17(15-10-14(24-2)7-8-16(15)21-12)22-20-11-13-5-4-6-18(25-3)19(13)23/h4-11,23H,1-3H3,(H,21,22)/b20-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111649 BindingDB Entry DOI: 10.7270/Q2FT8QCK
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50354527 (CHEMBL1836819) Show SMILES COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn2c13 Show InChI InChI=1S/C19H20N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry				J Med Chem 54: 6597-611 (2011) Article DOI: 10.1021/jm200416e BindingDB Entry DOI: 10.7270/Q21Z44TH
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35526 (symmetric dicoumarol analogue, 2) Show SMILES Cc1ccc2oc(=O)c(Cc3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1 Show InChI InChI=1S/C21H16O6/c1-10-3-5-16-12(7-10)18(22)14(20(24)26-16)9-15-19(23)13-8-11(2)4-6-17(13)27-21(15)25/h3-8,22-23H,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35550 (4-hydroxy-2H-chromen-2-one core, 26) Show SMILES Oc1c(Cc2ccc3ccccc3c2)c(=O)oc2ccccc12 Show InChI InChI=1S/C20H14O3/c21-19-16-7-3-4-8-18(16)23-20(22)17(19)12-13-9-10-14-5-1-2-6-15(14)11-13/h1-11,21H,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50150962 (CHEMBL3770366) Show SMILES CC(O)=O.NC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C17H13N3O3.C2H4O2/c18-17(19)13-3-1-11(2-4-13)15-9-10-16(23-15)12-5-7-14(8-6-12)20(21)22;1-2(3)4/h1-10H,(H3,18,19);1H3,(H,3,4)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA				Eur J Med Chem 111: 33-45 (2016) Article DOI: 10.1016/j.ejmech.2016.01.022 BindingDB Entry DOI: 10.7270/Q2MG7RCQ
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50150963 (CHEMBL3770674) Show SMILES CC(O)=O.NC(=N)c1ccc(cc1)-c1ccc(o1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C17H13N3O3.C2H4O2/c18-17(19)12-6-4-11(5-7-12)15-8-9-16(23-15)13-2-1-3-14(10-13)20(21)22;1-2(3)4/h1-10H,(H3,18,19);1H3,(H,3,4)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA				Eur J Med Chem 111: 33-45 (2016) Article DOI: 10.1016/j.ejmech.2016.01.022 BindingDB Entry DOI: 10.7270/Q2MG7RCQ
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35548 (4-hydroxy-2H-chromen-2-one core, 24) Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccc3ccccc3c12 Show InChI InChI=1S/C20H14O3/c21-19-16(12-13-6-2-1-3-7-13)20(22)23-17-11-10-14-8-4-5-9-15(14)18(17)19/h1-11,21H,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50515995 (CHEMBL4435240) Show SMILES COc1ccc2nc(C)cc(N\N=C\Cc3ccccc3)c2c1 Show InChI InChI=1S/C19H19N3O/c1-14-12-19(17-13-16(23-2)8-9-18(17)21-14)22-20-11-10-15-6-4-3-5-7-15/h3-9,11-13H,10H2,1-2H3,(H,21,22)/b20-11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111649 BindingDB Entry DOI: 10.7270/Q2FT8QCK
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50008344 (5-(2-(diethylamino)ethylamino)-8-hydroxy-1-methyl-...) Show SMILES CCN(CC)CCNc1ccc2nc(C)n3c2c1c(=O)c1cc(O)ccc31 Show InChI InChI=1S/C21H24N4O2/c1-4-24(5-2)11-10-22-16-7-8-17-20-19(16)21(27)15-12-14(26)6-9-18(15)25(20)13(3)23-17/h6-9,12,22,26H,4-5,10-11H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
the University of Manchester and Manchester Cancer Research Center Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry				Bioorg Med Chem Lett 20: 2832-6 (2010) Article DOI: 10.1016/j.bmcl.2010.03.051 BindingDB Entry DOI: 10.7270/Q2FB533K
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50317138 (5-(2-(diethylamino)ethylamino)-7,10-dimethoxy-6H-i...) Show SMILES CCN(CC)CCNc1ccc2ncn3c2c1c(=O)c1c(OC)ccc(OC)c31 Show InChI InChI=1S/C22H26N4O3/c1-5-25(6-2)12-11-23-14-7-8-15-20-18(14)22(27)19-16(28-3)9-10-17(29-4)21(19)26(20)13-24-15/h7-10,13,23H,5-6,11-12H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
the University of Manchester and Manchester Cancer Research Center Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry				Bioorg Med Chem Lett 20: 2832-6 (2010) Article DOI: 10.1016/j.bmcl.2010.03.051 BindingDB Entry DOI: 10.7270/Q2FB533K
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM50515985 (CHEMBL1237241 | TCMDC-142036) Show SMILES COc1ccc2nc(C)cc(N\N=C\c3ccc(o3)[N+]([O-])=O)c2c1 Show InChI InChI=1S/C16H14N4O4/c1-10-7-15(13-8-11(23-2)3-5-14(13)18-10)19-17-9-12-4-6-16(24-12)20(21)22/h3-9H,1-2H3,(H,18,19)/b17-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111649 BindingDB Entry DOI: 10.7270/Q2FT8QCK
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM50122764 (2-Amino-1-(5-bromo-2,6-dioxo-1,2,3,6-tetrahydro-py...) Show SMILES Nc1[nH+]ccn1Cc1[nH]c(=O)[nH]c(=O)c1Br Show InChI InChI=1S/C8H8BrN5O2/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10/h1-2H,3H2,(H2,10,11)(H2,12,13,15,16)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against Escherichia coli thymidine phosphorylase				Bioorg Med Chem Lett 13: 3705-9 (2003) BindingDB Entry DOI: 10.7270/Q2SQ90ZZ
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM50122764 (2-Amino-1-(5-bromo-2,6-dioxo-1,2,3,6-tetrahydro-py...) Show SMILES Nc1[nH+]ccn1Cc1[nH]c(=O)[nH]c(=O)c1Br Show InChI InChI=1S/C8H8BrN5O2/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10/h1-2H,3H2,(H2,10,11)(H2,12,13,15,16)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory concentration against human thymidine phosphorylase				J Med Chem 48: 392-402 (2005) Article DOI: 10.1021/jm049494r BindingDB Entry DOI: 10.7270/Q2445N8K
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM50121753 (1-(5-Chloro-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin...) Show SMILES NC1=[N+](Cc2[nH]c(=O)[nH]c(=O)c2Cl)CCC1 |c:1| Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibitory activity against Escherichia coli thymidine phosphorylase				Bioorg Med Chem Lett 13: 3705-9 (2003) BindingDB Entry DOI: 10.7270/Q2SQ90ZZ
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM50122764 (2-Amino-1-(5-bromo-2,6-dioxo-1,2,3,6-tetrahydro-py...) Show SMILES Nc1[nH+]ccn1Cc1[nH]c(=O)[nH]c(=O)c1Br Show InChI InChI=1S/C8H8BrN5O2/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10/h1-2H,3H2,(H2,10,11)(H2,12,13,15,16)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
The University of Manchester Curated by ChEMBL					Assay Description Inhibition of human recombinant thymidine phosphorylase				Eur J Med Chem 43: 1248-60 (2008) Article DOI: 10.1016/j.ejmech.2007.07.015 BindingDB Entry DOI: 10.7270/Q2Z31ZDP
					More data for this Ligand-Target Pair

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