Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50040926   

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
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402272 (CHEMBL2205509) Show SMILES CC(C)COc1ccc(cc1C#N)-c1cc(=O)[nH]c(N)n1 Show InChI InChI=1S/C15H16N4O2/c1-9(2)8-21-13-4-3-10(5-11(13)7-16)12-6-14(20)19-15(17)18-12/h3-6,9H,8H2,1-2H3,(H3,17,18,19,20)	PDB MMDB 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
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50320491 (2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE...) Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(O)=O Show InChI InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402273 (CHEMBL2205508) Show SMILES CC(C)COc1ccc(cc1[N+]([O-])=O)-c1cc(=O)[nH]c(N)n1 Show InChI InChI=1S/C14H16N4O4/c1-8(2)7-22-12-4-3-9(5-11(12)18(20)21)10-6-13(19)17-14(15)16-10/h3-6,8H,7H2,1-2H3,(H3,15,16,17,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402280 (CHEMBL2205501) Show SMILES Nc1nc(cc(=O)[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C16H13N3O/c17-16-18-14(10-15(20)19-16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H3,17,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402288 (CHEMBL2205498) Show SMILES CC(C)COc1ccc(cc1)-c1cc(=O)[nH]c(N)n1 Show InChI InChI=1S/C14H17N3O2/c1-9(2)8-19-11-5-3-10(4-6-11)12-7-13(18)17-14(15)16-12/h3-7,9H,8H2,1-2H3,(H3,15,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402274 (CHEMBL2205507) Show SMILES COc1cc(ccc1OCC(C)C)-c1cc(=O)[nH]c(N)n1 Show InChI InChI=1S/C15H19N3O3/c1-9(2)8-21-12-5-4-10(6-13(12)20-3)11-7-14(19)18-15(16)17-11/h4-7,9H,8H2,1-3H3,(H3,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	950	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402284 (CHEMBL2205495) Show SMILES CCCCSc1ccc(cc1)-c1cc(=O)[nH]c(N)n1 Show InChI InChI=1S/C14H17N3OS/c1-2-3-8-19-11-6-4-10(5-7-11)12-9-13(18)17-14(15)16-12/h4-7,9H,2-3,8H2,1H3,(H3,15,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.63E+3	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402275 (CHEMBL2205506) Show SMILES CC(C)COc1ccc(cc1C(N)=O)-c1cc(=O)[nH]c(N)n1 Show InChI InChI=1S/C15H18N4O3/c1-8(2)7-22-12-4-3-9(5-10(12)14(16)21)11-6-13(20)19-15(17)18-11/h3-6,8H,7H2,1-2H3,(H2,16,21)(H3,17,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402287 (CHEMBL2205497) Show SMILES CCCCOc1ccc(cc1)-c1cc(=O)[nH]c(N)n1 Show InChI InChI=1S/C14H17N3O2/c1-2-3-8-19-11-6-4-10(5-7-11)12-9-13(18)17-14(15)16-12/h4-7,9H,2-3,8H2,1H3,(H3,15,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402286 (CHEMBL2205496) Show SMILES CC(C)Sc1ccc(cc1)-c1cc(=O)[nH]c(N)n1 Show InChI InChI=1S/C13H15N3OS/c1-8(2)18-10-5-3-9(4-6-10)11-7-12(17)16-13(14)15-11/h3-8H,1-2H3,(H3,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.44E+3	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402278 (CHEMBL2205503) Show SMILES Nc1nc(cc(=O)[nH]1)-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C16H13N3O2/c17-16-18-14(10-15(20)19-16)11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-10H,(H3,17,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.47E+3	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402281 (CHEMBL2205502) Show SMILES Nc1nc(cc(=O)[nH]1)-c1ccc(Cc2ccccc2)cc1 Show InChI InChI=1S/C17H15N3O/c18-17-19-15(11-16(21)20-17)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H3,18,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM35440 (ALLOPURINOL | MLS000069453 | SMR000059083 | cid_20...) Show SMILES O=c1[nH]cnc2n[nH]cc12 Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.19E+3	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402283 (CHEMBL2205494) Show SMILES CC(C)Cc1ccc(cc1)-c1cc(=O)[nH]c(N)n1 Show InChI InChI=1S/C14H17N3O/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(18)17-14(15)16-12/h3-6,8-9H,7H2,1-2H3,(H3,15,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402276 (CHEMBL2205505) Show SMILES CC(C)COc1ccc(cc1N)-c1cc(=O)[nH]c(N)n1 Show InChI InChI=1S/C14H18N4O2/c1-8(2)7-20-12-4-3-9(5-10(12)15)11-6-13(19)18-14(16)17-11/h3-6,8H,7,15H2,1-2H3,(H3,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.72E+3	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402285 (CHEMBL2205499) Show SMILES Nc1nc(cc(=O)[nH]1)-c1ccc(OCCCO)cc1 Show InChI InChI=1S/C13H15N3O3/c14-13-15-11(8-12(18)16-13)9-2-4-10(5-3-9)19-7-1-6-17/h2-5,8,17H,1,6-7H2,(H3,14,15,16,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.24E+3	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402279 (CHEMBL2205500) Show SMILES Nc1nc(cc(=O)[nH]1)-c1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C14H16N4O2/c15-14-16-12(9-13(19)17-14)10-1-3-11(4-2-10)18-5-7-20-8-6-18/h1-4,9H,5-8H2,(H3,15,16,17,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.65E+4	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402277 (CHEMBL2205504) Show SMILES CC(C)COc1ccc(cc1OC(F)(F)F)-c1cc(=O)[nH]c(N)n1 Show InChI InChI=1S/C15H16F3N3O3/c1-8(2)7-23-11-4-3-9(5-12(11)24-15(16,17)18)10-6-13(22)21-14(19)20-10/h3-6,8H,7H2,1-2H3,(H3,19,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50402282 (CHEMBL2205493) Show SMILES Nc1nc(cc(=O)[nH]1)-c1ccc(O)cc1 Show InChI InChI=1S/C10H9N3O2/c11-10-12-8(5-9(15)13-10)6-1-3-7(14)4-2-6/h1-5,14H,(H3,11,12,13,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Piramal Healthcare Limited Curated by ChEMBL					Assay Description Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis				Bioorg Med Chem Lett 22: 7543-6 (2012) Article DOI: 10.1016/j.bmcl.2012.10.029 BindingDB Entry DOI: 10.7270/Q2445NNH
					More data for this Ligand-Target Pair