Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 7153   

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
Amine oxidase (Homo sapiens (Human))	BDBM50060898 (5,8-Dihydroxy-[1,4]naphthoquinone | 5,8-dihydroxy-...) Show SMILES Oc1ccc(O)c2C(=O)C=CC(=O)c12 |c:9| Show InChI InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	860	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase (Homo sapiens (Human))	BDBM178090 (5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)nap...) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6](-[#8])-[#6]-1=[#6]-[#6](=O)-c2c(-[#8])ccc(-[#8])c2-[#6]-1=O |t:7| Show InChI InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase (Homo sapiens (Human))	BDBM50012070 (5-Hydroxy-2-methyl-[1,4]naphthoquinone | 5-hydroxy...) Show SMILES CC1=CC(=O)c2c(O)cccc2C1=O |t:1| Show InChI InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM178090 (5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)nap...) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6](-[#8])-[#6]-1=[#6]-[#6](=O)-c2c(-[#8])ccc(-[#8])c2-[#6]-1=O |t:7| Show InChI InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM24777 (5-hydroxy-1,4-dihydronaphthalene-1,4-dione | 5-hyd...) Show SMILES Oc1cccc2C(=O)C=CC(=O)c12 |c:8| Show InChI InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.71E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM24774 (2,3-dichloro-1,4-dihydronaphthalene-1,4-dione | 2,...) Show SMILES ClC1=C(Cl)C(=O)c2ccccc2C1=O |c:1| Show InChI InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase (Homo sapiens (Human))	BDBM24774 (2,3-dichloro-1,4-dihydronaphthalene-1,4-dione | 2,...) Show SMILES ClC1=C(Cl)C(=O)c2ccccc2C1=O |c:1| Show InChI InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	2.61E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase (Homo sapiens (Human))	BDBM24778 (2-methyl-1,4-dihydronaphthalene-1,4-dione | 2-meth...) Show SMILES CC1=CC(=O)c2ccccc2C1=O |t:1| Show InChI InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase (Homo sapiens (Human))	BDBM178089 (2-chloro-3-(4-hydroxybutoxy)-1,4-dihydronaphthalen...) Show SMILES OCCCCOC1=C(Cl)C(=O)c2ccccc2C1=O |c:6| Show InChI InChI=1S/C14H13ClO4/c15-11-12(17)9-5-1-2-6-10(9)13(18)14(11)19-8-4-3-7-16/h1-2,5-6,16H,3-4,7-8H2	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50060898 (5,8-Dihydroxy-[1,4]naphthoquinone | 5,8-dihydroxy-...) Show SMILES Oc1ccc(O)c2C(=O)C=CC(=O)c12 |c:9| Show InChI InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.19E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM24776 (1,4-Naphthoquinone | 1,4-Naphthoquinone (5a) | 1,4...) Show SMILES O=C1C=CC(=O)c2ccccc12 |c:2| Show InChI InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.43E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase (Homo sapiens (Human))	BDBM178088 (2-chloro-3-hydroxy-1,4-dihydronaphthalene-1,4-dion...) Show SMILES OC1=C(Cl)C(=O)c2ccccc2C1=O |c:1| Show InChI InChI=1S/C10H5ClO3/c11-7-8(12)5-3-1-2-4-6(5)9(13)10(7)14/h1-4,14H	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase (Homo sapiens (Human))	BDBM24777 (5-hydroxy-1,4-dihydronaphthalene-1,4-dione | 5-hyd...) Show SMILES Oc1cccc2C(=O)C=CC(=O)c12 |c:8| Show InChI InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.36E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50012070 (5-Hydroxy-2-methyl-[1,4]naphthoquinone | 5-hydroxy...) Show SMILES CC1=CC(=O)c2c(O)cccc2C1=O |t:1| Show InChI InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM178089 (2-chloro-3-(4-hydroxybutoxy)-1,4-dihydronaphthalen...) Show SMILES OCCCCOC1=C(Cl)C(=O)c2ccccc2C1=O |c:6| Show InChI InChI=1S/C14H13ClO4/c15-11-12(17)9-5-1-2-6-10(9)13(18)14(11)19-8-4-3-7-16/h1-2,5-6,16H,3-4,7-8H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase (Homo sapiens (Human))	BDBM24776 (1,4-Naphthoquinone | 1,4-Naphthoquinone (5a) | 1,4...) Show SMILES O=C1C=CC(=O)c2ccccc12 |c:2| Show InChI InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM24778 (2-methyl-1,4-dihydronaphthalene-1,4-dione | 2-meth...) Show SMILES CC1=CC(=O)c2ccccc2C1=O |t:1| Show InChI InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.02E+4	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase (Homo sapiens (Human))	BDBM178087 (2-(chloromethyl)-3-methyl-1,4-dihydronaphthalene-1...) Show SMILES CC1=C(CCl)C(=O)c2ccccc2C1=O |c:1| Show InChI InChI=1S/C12H9ClO2/c1-7-10(6-13)12(15)9-5-3-2-4-8(9)11(7)14/h2-5H,6H2,1H3	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.08E+4	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM24775 (2-methoxy-1,4-dihydronaphthalene-1,4-dione | 2-met...) Show SMILES COC1=CC(=O)c2ccccc2C1=O |t:2| Show InChI InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair
Amine oxidase (Homo sapiens (Human))	BDBM24775 (2-methoxy-1,4-dihydronaphthalene-1,4-dione | 2-met...) Show SMILES COC1=CC(=O)c2ccccc2C1=O |t:2| Show InChI InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
North-West University					Assay Description The protocol for measuring IC50 values for the inhibition of MAO-A and MAO-B has been reported in detail in a recent publication (26). The recombinan...				Chem Biol Drug Des 87: 737-46 (2016) Article DOI: 10.1111/cbdd.12708 BindingDB Entry DOI: 10.7270/Q2MG7N84
					More data for this Ligand-Target Pair