Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50045951   

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
Kynurenine 3-monooxygenase (Rattus norvegicus)	BDBM50061916 (3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analy...				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Mus musculus)	BDBM50061916 (3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS a...				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Homo sapiens (Human))	BDBM50061916 (3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Homo sapiens (Human))	BDBM50088520 (CHEMBL3526575) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN2CCCCC2)s1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C23H26N4O6S2/c1-32-19-10-9-18(14-20(19)33-2)35(30,31)25-23-24-22(16-7-6-8-17(13-16)27(28)29)21(34-23)15-26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of KMO (unknown origin)				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Rattus norvegicus)	BDBM50088520 (CHEMBL3526575) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN2CCCCC2)s1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C23H26N4O6S2/c1-32-19-10-9-18(14-20(19)33-2)35(30,31)25-23-24-22(16-7-6-8-17(13-16)27(28)29)21(34-23)15-26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analy...				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Rattus norvegicus)	BDBM50061916 (3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analy...				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Rattus norvegicus)	BDBM50088519 (CHEMBL3526743) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN)s1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C18H18N4O6S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)21-18-20-17(16(10-19)29-18)11-4-3-5-12(8-11)22(23)24/h3-9H,10,19H2,1-2H3,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analy...				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Homo sapiens (Human))	BDBM50088520 (CHEMBL3526575) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN2CCCCC2)s1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C23H26N4O6S2/c1-32-19-10-9-18(14-20(19)33-2)35(30,31)25-23-24-22(16-7-6-8-17(13-16)27(28)29)21(34-23)15-26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Rattus norvegicus)	BDBM50088518 (CHEMBL3526576) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CO)s1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C18H17N3O7S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)20-18-19-17(16(10-22)29-18)11-4-3-5-12(8-11)21(23)24/h3-9,22H,10H2,1-2H3,(H,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analy...				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Mus musculus)	BDBM50061916 (3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS a...				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Homo sapiens (Human))	BDBM50088519 (CHEMBL3526743) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN)s1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C18H18N4O6S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)21-18-20-17(16(10-19)29-18)11-4-3-5-12(8-11)22(23)24/h3-9H,10,19H2,1-2H3,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Mus musculus)	BDBM50088520 (CHEMBL3526575) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN2CCCCC2)s1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C23H26N4O6S2/c1-32-19-10-9-18(14-20(19)33-2)35(30,31)25-23-24-22(16-7-6-8-17(13-16)27(28)29)21(34-23)15-26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE 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
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS a...				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Mus musculus)	BDBM50088518 (CHEMBL3526576) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CO)s1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C18H17N3O7S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)20-18-19-17(16(10-22)29-18)11-4-3-5-12(8-11)21(23)24/h3-9,22H,10H2,1-2H3,(H,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS a...				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Mus musculus)	BDBM50088519 (CHEMBL3526743) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CN)s1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C18H18N4O6S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)21-18-20-17(16(10-19)29-18)11-4-3-5-12(8-11)22(23)24/h3-9H,10,19H2,1-2H3,(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS a...				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Homo sapiens (Human))	BDBM50061916 (3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis i...				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Homo sapiens (Human))	BDBM50088518 (CHEMBL3526576) Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(c(CO)s1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C18H17N3O7S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)20-18-19-17(16(10-22)29-18)11-4-3-5-12(8-11)21(23)24/h3-9,22H,10H2,1-2H3,(H,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management/CHDI Foundation Curated by ChEMBL					Assay Description Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis				Drug Metab Dispos 40: 2297-306 (2012) Article DOI: 10.1124/dmd.112.046532 BindingDB Entry DOI: 10.7270/Q2WW7KDQ
					More data for this Ligand-Target Pair