Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 10 entry = 50043947   

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
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50448802 (CHEMBL3128207) Show SMILES Brc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C16H12BrNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50448801 (CHEMBL3128203) Show SMILES Clc1ccc2N(C\C=C\c3ccccc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C17H12ClNO2/c18-13-8-9-15-14(11-13)16(20)17(21)19(15)10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2/b7-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50448803 (CHEMBL3128206) Show SMILES Clc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C16H12ClNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM47880 (1-(3-phenylpropyl)indole-2,3-dione | 1-(3-phenylpr...) Show SMILES O=C1N(CCCc2ccccc2)c2ccccc2C1=O Show InChI InChI=1S/C17H15NO2/c19-16-14-10-4-5-11-15(14)18(17(16)20)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50448806 (CHEMBL3128209) Show SMILES CCCCCN1C(=O)C(=O)c2ccccc12 Show InChI InChI=1S/C13H15NO2/c1-2-3-6-9-14-11-8-5-4-7-10(11)12(15)13(14)16/h4-5,7-8H,2-3,6,9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50133625 (1-Benzyl-5-chloro-1H-indole-2,3-dione | CHEMBL3366...) Show SMILES Clc1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C15H10ClNO2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50448805 (CHEMBL3128210) Show SMILES Brc1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C15H10BrNO2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50448790 (CHEMBL3128208) Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1 Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50448804 (CHEMBL3128205) Show SMILES O=C1N(CCc2ccccc2)c2ccccc2C1=O Show InChI InChI=1S/C16H13NO2/c18-15-13-8-4-5-9-14(13)17(16(15)19)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50448792 (CHEMBL3128212) Show SMILES Brc1ccc2N(CN3CCN(Cc4ccc5OCOc5c4)CC3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C21H20BrN3O4/c22-15-2-3-17-16(10-15)20(26)21(27)25(17)12-24-7-5-23(6-8-24)11-14-1-4-18-19(9-14)29-13-28-18/h1-4,9-10H,5-8,11-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM22841 (1-(morpholin-4-ylmethyl)-2,3-dihydro-1H-indole-2,3...) Show SMILES O=C1N(CN2CCOCC2)c2ccccc2C1=O Show InChI InChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50448799 (CHEMBL3128204) Show SMILES O=C1N(CN2CCN(Cc3ccccc3)CC2)c2ccccc2C1=O Show InChI InChI=1S/C20H21N3O2/c24-19-17-8-4-5-9-18(17)23(20(19)25)15-22-12-10-21(11-13-22)14-16-6-2-1-3-7-16/h1-9H,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM47902 (1-[(2E)-3-phenylprop-2-enyl]-1H-indole-2,3-dione |...) Show SMILES O=C1N(C\C=C\c2ccccc2)c2ccccc2C1=O Show InChI InChI=1S/C17H13NO2/c19-16-14-10-4-5-11-15(14)18(17(16)20)12-6-9-13-7-2-1-3-8-13/h1-11H,12H2/b9-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50448800 (CHEMBL467080) Show SMILES CN1CCN(CN2C(=O)C(=O)c3ccccc23)CC1 Show InChI InChI=1S/C14H17N3O2/c1-15-6-8-16(9-7-15)10-17-12-5-3-2-4-11(12)13(18)14(17)19/h2-5H,6-10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50448793 (CHEMBL3128211) Show SMILES O=C1N(CN2CCN(Cc3ccc4OCOc4c3)CC2)c2ccccc2C1=O Show InChI InChI=1S/C21H21N3O4/c25-20-16-3-1-2-4-17(16)24(21(20)26)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
					More data for this Ligand-Target Pair