Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 10243   

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))	BDBM522185 (US11161835, Compound Formula (Ih)) Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1C(=O)Nc1ccc(cc1C(F)(F)F)-c1cnn[nH]1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM458106 (US10752613, Compound Formula (Ii) | US11161835, Co...) Show SMILES Oc1cc([nH]n1)-c1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1 Show InChI InChI=1S/C14H11N5O5/c20-9-5-8(18-19-9)6-1-3-7(4-2-6)15-11(21)10-12(22)16-14(24)17-13(10)23/h1-5H,(H,15,21)(H2,18,19,20)(H3,16,17,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM522179 (US11161835, Compound Formula (Ib)) Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1C(=O)Nc1ccc(cc1)-c1nnc[nH]1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM50140241 (Allopurinol | Aloral | Aluline 100 | Aluline 300 |...) Show SMILES O=c1[nH]cnc2[nH]ncc12 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 MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM522184 (US11161835, Compound Formula (Ig)) Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1C(=O)Nc1ccc(-c2cnn[nH]2)c(c1)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM522181 (US11161835, Compound Formula (Id)) Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1C(=O)Nc1ccc(cc1)-c1[nH]nnc1C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM522174 (US11161815, Example 30) Show SMILES COc1ccc(c(n1)S(=O)(=O)CCc1cnccn1)[N+]([O-])=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM522180 (US11161835, Compound Formula (Ic)) Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1C(=O)Nc1ccc(cc1)-c1[nH]nnc1-c1ccccc1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.22E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM458102 (US10752613, Compound Formula (Ie) | US11161835, Co...) Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1C(=O)Nc1ccc(cc1)-c1nc(n[nH]1)C(F)(F)F Show InChI InChI=1S/C14H9F3N6O4/c15-14(16,17)12-19-8(22-23-12)5-1-3-6(4-2-5)18-9(24)7-10(25)20-13(27)21-11(7)26/h1-4H,(H,18,24)(H,19,22,23)(H3,20,21,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM458107 (US10752613, Compound Formula (Ij) | US11161835, Co...) Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1C(=O)Nc1ccc(cc1)-c1cn[nH]c1C(F)(F)F Show InChI InChI=1S/C15H10F3N5O4/c16-15(17,18)10-8(5-19-23-10)6-1-3-7(4-2-6)20-11(24)9-12(25)21-14(27)22-13(9)26/h1-5H,(H,19,23)(H,20,24)(H3,21,22,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM458110 (US10752613, Compound Formula (Im) | US11161835, Co...) Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1C(=O)Nc1ccc(cc1)-c1[nH]ncc1C(F)(F)F Show InChI InChI=1S/C15H10F3N5O4/c16-15(17,18)8-5-19-23-10(8)6-1-3-7(4-2-6)20-11(24)9-12(25)21-14(27)22-13(9)26/h1-5H,(H,19,23)(H,20,24)(H3,21,22,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM458109 (US10752613, Compound Formula (Il) | US11161835, Co...) Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1C(=O)Nc1ccc(cc1)-c1cc(n[nH]1)C(F)(F)F Show InChI InChI=1S/C15H10F3N5O4/c16-15(17,18)9-5-8(22-23-9)6-1-3-7(4-2-6)19-11(24)10-12(25)20-14(27)21-13(10)26/h1-5H,(H,19,24)(H,22,23)(H3,20,21,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.79E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM458108 (US10752613, Compound Formula (Ik) | US11161835, Co...) Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1C(=O)Nc1ccc(cc1)-n1cc(cn1)C(F)(F)F Show InChI InChI=1S/C15H10F3N5O4/c16-15(17,18)7-5-19-23(6-7)9-3-1-8(2-4-9)20-11(24)10-12(25)21-14(27)22-13(10)26/h1-6H,(H,20,24)(H3,21,22,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM458103 (US10752613, Compound Formula (If) | US11161835, Co...) Show SMILES Oc1[nH]c(=O)[nH]c(=O)c1C(=O)Nc1ccc(cc1)-c1cn[nH]c1 Show InChI InChI=1S/C14H11N5O4/c20-11(10-12(21)18-14(23)19-13(10)22)17-9-3-1-7(2-4-9)8-5-15-16-6-8/h1-6H,(H,15,16)(H,17,20)(H3,18,19,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM37953 (US10093631, Compound Lesinurad | US10336710, Lesin...) Show SMILES OC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 |(-2.97,1.02,;-1.83,-.01,;-2.15,-1.52,;-.36,.46,;-.04,1.97,;1.42,2.45,;1.9,3.91,;3.44,3.91,;3.91,2.45,;5.38,1.97,;2.67,1.54,;2.67,,;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;2.67,-4.62,;3.44,-5.95,;1.9,-5.95,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,)| Show InChI InChI=1S/C25H32N4O3/c1-18-13-14-19(2)21(16-18)29(17-24(31)27-20-8-3-4-9-20)25(32)12-7-11-23(30)28-22-10-5-6-15-26-22/h5-6,10,13-16,20H,3-4,7-9,11-12,17H2,1-2H3,(H,27,31)(H,26,28,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan MP: ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BG2S52
					More data for this Ligand-Target Pair