Compile Data Set for Download or QSAR

Found 1235 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase'   

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))	BDBM118233 (US8673966, tert-butyl (1-(3-((3-(4-(methylsulfonam...) Show SMILES CN(C(=O)OC(C)(C)C)C1(CC1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O Show InChI InChI=1S/C31H33N3O7S/c1-30(2,3)41-29(37)33(4)31(14-15-31)28(36)34-17-21(18-34)7-6-20-8-13-24-26(16-20)40-19-25(27(24)35)22-9-11-23(12-10-22)32-42(5,38)39/h8-13,16,19,21,32H,14-15,17-18H2,1-5H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.30	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50093535 (11-(3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yloxy)u...) Show SMILES OC(=O)CCCCCCCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O Show InChI InChI=1S/C26H30O6/c27-20-12-10-19(11-13-20)23-18-32-24-17-21(14-15-22(24)26(23)30)31-16-8-6-4-2-1-3-5-7-9-25(28)29/h10-15,17-18,27H,1-9,16H2,(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of Hamster Liver mitochondrial ALDH-2				J Med Chem 43: 4169-79 (2000) BindingDB Entry DOI: 10.7270/Q2GX49T8
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118229 (US8673966, N-(4-(7-((1-(cyclobutanecarbonyl)azetid...) Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CN(C1)C(=O)C1CCC1 Show InChI InChI=1S/C26H24N2O5S/c1-34(31,32)27-21-10-8-19(9-11-21)23-16-33-24-13-17(7-12-22(24)25(23)29)5-6-18-14-28(15-18)26(30)20-3-2-4-20/h7-13,16,18,20,27H,2-4,14-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50093537 (10-(3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yloxy)d...) Show SMILES OC(=O)CCCCCCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O Show InChI InChI=1S/C25H28O6/c26-19-11-9-18(10-12-19)22-17-31-23-16-20(13-14-21(23)25(22)29)30-15-7-5-3-1-2-4-6-8-24(27)28/h9-14,16-17,26H,1-8,15H2,(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of Hamster Liver mitochondrial ALDH-2				J Med Chem 43: 4169-79 (2000) BindingDB Entry DOI: 10.7270/Q2GX49T8
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118196 (US8673966, N-(4-(7-((1-methyl-1H-imidazol-5-yl)eth...) Show SMILES Cn1cncc1C#Cc1ccc2c(c1)occ(-c1ccc(CNS(=O)=O)cc1)c2=O Show InChI InChI=1S/C22H17N3O4S/c1-25-14-23-12-18(25)8-4-15-5-9-19-21(10-15)29-13-20(22(19)26)17-6-2-16(3-7-17)11-24-30(27)28/h2-3,5-7,9-10,12-14,30H,11H2,1H3,(H,24,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<4.90	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456309 (CHEMBL4207222) Show SMILES COc1ccc2c(-c3ccc(cc3)C3(CC3)C#N)c(cnc2c1)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C26H26N4O4S/c1-34-20-7-8-21-23(15-20)28-16-22(25(31)29-11-13-30(14-12-29)35(2,32)33)24(21)18-3-5-19(6-4-18)26(17-27)9-10-26/h3-8,15-16H,9-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118209 (US8673966, N-(4-(7-((1-(cyclopropanecarbonyl)azeti...) Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CN(C1)C(=O)C1CC1 Show InChI InChI=1S/C25H22N2O5S/c1-33(30,31)26-20-9-7-18(8-10-20)22-15-32-23-12-16(4-11-21(23)24(22)28)2-3-17-13-27(14-17)25(29)19-5-6-19/h4,7-12,15,17,19,26H,5-6,13-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118232 (US8673966, tert-butyl 1-(3-((3-(4- (methylsulfonam...) Show SMILES CC(C)(C)OC(=O)NC1(CC1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O Show InChI InChI=1S/C30H31N3O7S/c1-29(2,3)40-28(36)31-30(13-14-30)27(35)33-16-20(17-33)6-5-19-7-12-23-25(15-19)39-18-24(26(23)34)21-8-10-22(11-9-21)32-41(4,37)38/h7-12,15,18,20,32H,13-14,16-17H2,1-4H3,(H,31,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118228 (US8673966, N-(4-(7-((1-(2,2-difluorocyclopropane- ...) Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CN(C1)C(=O)C1CC1(F)F Show InChI InChI=1S/C25H20F2N2O5S/c1-35(32,33)28-18-7-5-17(6-8-18)20-14-34-22-10-15(4-9-19(22)23(20)30)2-3-16-12-29(13-16)24(31)21-11-25(21,26)27/h4-10,14,16,21,28H,11-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118223 (US8673966, N-(4-(7-((1-(3-hydroxy-3-methylcyclobut...) Show SMILES CC1(O)CC(C1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O |(-6.69,8.43,;-5.89,7.12,;-5.08,8.43,;-6.98,6.03,;-5.89,4.94,;-4.8,6.03,;-5.89,3.4,;-7.22,2.63,;-4.55,2.63,;-4.15,1.14,;-2.67,1.54,;-3.07,3.03,;-1.33,.77,;;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;4,-.77,;2.67,,;5.33,,;6.67,-.77,;6.67,-2.31,;8,-3.08,;8,-4.62,;9.34,-5.39,;10.67,-4.62,;12,-5.39,;13.34,-4.62,;14.67,-3.85,;12.57,-3.29,;14.11,-5.95,;10.67,-3.08,;9.34,-2.31,;5.33,-3.08,;5.33,-4.62,)| Show InChI InChI=1S/C27H26N2O6S/c1-27(32)12-20(13-27)26(31)29-14-18(15-29)4-3-17-5-10-22-24(11-17)35-16-23(25(22)30)19-6-8-21(9-7-19)28-36(2,33)34/h5-11,16,18,20,28,32H,12-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456224 (CHEMBL4207514) Show SMILES CN(C)C(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C29H31FN6O2/c1-33(2)28(38)36-16-14-35(15-17-36)27(37)24-19-32-25-9-8-22(30)18-23(25)26(24)34-12-10-29(20-31,11-13-34)21-6-4-3-5-7-21/h3-9,18-19H,10-17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118230 (US8673966, N-(4-(7-((1-(1-methylcyclopropanecarbon...) Show SMILES CC1(CC1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O Show InChI InChI=1S/C26H24N2O5S/c1-26(11-12-26)25(30)28-14-18(15-28)4-3-17-5-10-21-23(13-17)33-16-22(24(21)29)19-6-8-20(9-7-19)27-34(2,31)32/h5-10,13,16,18,27H,11-12,14-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456249 (CHEMBL4212671) Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N Show InChI InChI=1S/C26H26FN5O3S/c1-30(2)36(34,35)32-13-11-31(12-14-32)25(33)22-16-29-23-8-7-20(27)15-21(23)24(22)18-3-5-19(6-4-18)26(17-28)9-10-26/h3-8,15-16H,9-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456228 (CHEMBL4215704) Show SMILES CC(C)(C#N)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C28H27FN4O2/c1-28(2,17-30)20-7-5-18(6-8-20)25-22-15-21(29)9-10-24(22)31-16-23(25)27(35)33-13-11-32(12-14-33)26(34)19-3-4-19/h5-10,15-16,19H,3-4,11-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456233 (CHEMBL4211904) Show SMILES Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(-c3ccc(cc3)C3(CC3)C#N)c2c1 Show InChI InChI=1S/C28H25FN4O2/c29-21-7-8-24-22(15-21)25(18-3-5-20(6-4-18)28(17-30)9-10-28)23(16-31-24)27(35)33-13-11-32(12-14-33)26(34)19-1-2-19/h3-8,15-16,19H,1-2,9-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118231 (US8673966, tert-butyl 1-(3-((3-(4-(methylsulfonami...) Show SMILES CC(C)(C)OC(=O)NC1(CCC1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O Show InChI InChI=1S/C31H33N3O7S/c1-30(2,3)41-29(37)32-31(14-5-15-31)28(36)34-17-21(18-34)7-6-20-8-13-24-26(16-20)40-19-25(27(24)35)22-9-11-23(12-10-22)33-42(4,38)39/h8-13,16,19,21,33H,5,14-15,17-18H2,1-4H3,(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118220 (US8673966, N-(4-(7-((1-(3,3-difluorocyclobutanecar...) Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CN(C1)C(=O)C1CC(F)(F)C1 Show InChI InChI=1S/C26H22F2N2O5S/c1-36(33,34)29-20-7-5-18(6-8-20)22-15-35-23-10-16(4-9-21(23)24(22)31)2-3-17-13-30(14-17)25(32)19-11-26(27,28)12-19/h4-10,15,17,19,29H,11-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118225 (US8673966, N-(4-(7-((1-(3-methyloxetane-3- carbony...) Show SMILES CC1(COC1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O Show InChI InChI=1S/C26H24N2O6S/c1-26(15-33-16-26)25(30)28-12-18(13-28)4-3-17-5-10-21-23(11-17)34-14-22(24(21)29)19-6-8-20(9-7-19)27-35(2,31)32/h5-11,14,18,27H,12-13,15-16H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118211 (US8673966, N-(4-(7-((1-(cyclopropanecarbonyl)piper...) Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C27H26N2O5S/c1-35(32,33)28-22-9-7-20(8-10-22)24-17-34-25-16-19(4-11-23(25)26(24)30)3-2-18-12-14-29(15-13-18)27(31)21-5-6-21/h4,7-11,16-18,21,28H,5-6,12-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.5	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456223 (CHEMBL4206892) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of paclitaxel-mediated cytotoxicity by measuring paclitaxel IC50 at 30 uM after...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456222 (CHEMBL4206272) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N Show InChI InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456223 (CHEMBL4206892) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456254 (CHEMBL4202680) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1F Show InChI InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-14-12-33(13-15-34)26(35)21-17-31-24-7-6-19(28)16-20(24)25(21)32-10-8-27(18-30,9-11-32)22-4-2-3-5-23(22)29/h2-7,16-17H,8-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118213 (US8673966, N-(4-(7-((1-isopropyl-1H-imidazol-5- yl...) Show SMILES CC(C)n1cncc1C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O Show InChI InChI=1S/C24H21N3O4S/c1-16(2)27-15-25-13-20(27)10-4-17-5-11-21-23(12-17)31-14-22(24(21)28)18-6-8-19(9-7-18)26-32(3,29)30/h5-9,11-16,26H,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456235 (CHEMBL4209722) Show SMILES COc1ccc2ncc(C(=O)N3CCN(CC3)S(C)(=O)=O)c(-c3ccc(cc3)C3(CC3)C#N)c2c1 Show InChI InChI=1S/C26H26N4O4S/c1-34-20-7-8-23-21(15-20)24(18-3-5-19(6-4-18)26(17-27)9-10-26)22(16-28-23)25(31)29-11-13-30(14-12-29)35(2,32)33/h3-8,15-16H,9-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456232 (CHEMBL4207617) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(Cl)cc2c1-c1ccc(cc1)C1(CC1)C#N Show InChI InChI=1S/C25H23ClN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456216 (CHEMBL4206606) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CCC1)C#N Show InChI InChI=1S/C26H25FN4O3S/c1-35(33,34)31-13-11-30(12-14-31)25(32)22-16-29-23-8-7-20(27)15-21(23)24(22)18-3-5-19(6-4-18)26(17-28)9-2-10-26/h3-8,15-16H,2,9-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456247 (CHEMBL4213848) Show SMILES Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC3)(C#N)c3ccccc3)c2c1 Show InChI InChI=1S/C30H30FN5O2/c31-23-8-9-26-24(18-23)27(34-12-10-30(20-32,11-13-34)22-4-2-1-3-5-22)25(19-33-26)29(38)36-16-14-35(15-17-36)28(37)21-6-7-21/h1-5,8-9,18-19,21H,6-7,10-17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118219 (US8673966, N-(4-(7-((1-(3-methoxypropanoyl)azetidi...) Show SMILES COCCC(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O Show InChI InChI=1S/C25H24N2O6S/c1-32-12-11-24(28)27-14-18(15-27)4-3-17-5-10-21-23(13-17)33-16-22(25(21)29)19-6-8-20(9-7-19)26-34(2,30)31/h5-10,13,16,18,26H,11-12,14-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456267 (CHEMBL4218688) Show SMILES CN(C)C(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N Show InChI InChI=1S/C27H26FN5O2/c1-31(2)26(35)33-13-11-32(12-14-33)25(34)22-16-30-23-8-7-20(28)15-21(23)24(22)18-3-5-19(6-4-18)27(17-29)9-10-27/h3-8,15-16H,9-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456265 (CHEMBL4212891) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2cc(F)c(F)cc2c1-c1ccc(cc1)C1(CC1)C#N Show InChI InChI=1S/C25H22F2N4O3S/c1-35(33,34)31-10-8-30(9-11-31)24(32)19-14-29-22-13-21(27)20(26)12-18(22)23(19)16-2-4-17(5-3-16)25(15-28)6-7-25/h2-5,12-14H,6-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456312 (CHEMBL4217115) Show SMILES CC(C)(C#N)c1ccc(c(F)c1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O |(35.43,.37,;34.1,-.41,;34.1,1.13,;32.77,.34,;31.42,1.11,;34.11,-1.96,;32.77,-2.73,;32.77,-4.28,;34.1,-5.03,;35.44,-4.27,;36.77,-5.04,;35.44,-2.73,;34.11,-6.57,;32.78,-7.34,;32.78,-8.89,;34.11,-9.66,;35.44,-8.88,;36.78,-9.65,;38.11,-8.87,;38.11,-7.32,;39.43,-6.54,;36.77,-6.56,;35.44,-7.34,;31.45,-6.57,;31.45,-5.03,;30.11,-7.34,;28.77,-6.56,;27.45,-7.32,;27.44,-8.86,;28.77,-9.64,;30.11,-8.87,;26.1,-9.63,;24.76,-8.85,;26.86,-10.96,;25.33,-10.95,)| Show InChI InChI=1S/C25H24F2N4O3S/c1-25(2,15-28)16-4-6-18(21(27)12-16)23-19-13-17(26)5-7-22(19)29-14-20(23)24(32)30-8-10-31(11-9-30)35(3,33)34/h4-7,12-14H,8-11H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118207 (US8673966, tert-butyl 3-((3-(4-(methylsulfonamido)...) Show SMILES CC(C)(C)OC(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O Show InChI InChI=1S/C26H26N2O6S/c1-26(2,3)34-25(30)28-14-18(15-28)6-5-17-7-12-21-23(13-17)33-16-22(24(21)29)19-8-10-20(11-9-19)27-35(4,31)32/h7-13,16,18,27H,14-15H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456217 (CHEMBL4214724) Show SMILES CC(C)(C#N)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O Show InChI InChI=1S/C25H25FN4O3S/c1-25(2,16-27)18-6-4-17(5-7-18)23-20-14-19(26)8-9-22(20)28-15-21(23)24(31)29-10-12-30(13-11-29)34(3,32)33/h4-9,14-15H,10-13H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456244 (CHEMBL4213604) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2c(F)cc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N Show InChI InChI=1S/C25H22F2N4O3S/c1-35(33,34)31-10-8-30(9-11-31)24(32)20-14-29-23-19(12-18(26)13-21(23)27)22(20)16-2-4-17(5-3-16)25(15-28)6-7-25/h2-5,12-14H,6-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50093531 (6-[3-(4-Hydroxy-phenyl)-4-oxo-4H-chromen-7-yloxy]-...) Show SMILES OC(=O)CCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O Show InChI InChI=1S/C21H20O6/c22-15-7-5-14(6-8-15)18-13-27-19-12-16(9-10-17(19)21(18)25)26-11-3-1-2-4-20(23)24/h5-10,12-13,22H,1-4,11H2,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of Hamster Liver mitochondrial ALDH-2				J Med Chem 43: 4169-79 (2000) BindingDB Entry DOI: 10.7270/Q2GX49T8
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118208 (US8673966, N-(4-(4-oxo-7-((2-oxo-1,2-dihydropyridi...) Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#Cc1cc[nH]c(=O)c1 Show InChI InChI=1S/C23H16N2O5S/c1-31(28,29)25-18-7-5-17(6-8-18)20-14-30-21-12-15(4-9-19(21)23(20)27)2-3-16-10-11-24-22(26)13-16/h4-14,25H,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM118216 (US8673966, cyclopentyl 3-((3-(4- (methylsulfonamid...) Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CN(C1)C(=O)OC1CCCC1 Show InChI InChI=1S/C27H26N2O6S/c1-36(32,33)28-21-11-9-20(10-12-21)24-17-34-25-14-18(8-13-23(25)26(24)30)6-7-19-15-29(16-19)27(31)35-22-4-2-3-5-22/h8-14,17,19,22,28H,2-5,15-16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50093534 (7-[3-(4-Hydroxy-phenyl)-4-oxo-4H-chromen-7-yloxy]-...) Show SMILES OC(=O)CCCCCCOc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O Show InChI InChI=1S/C22H22O6/c23-16-8-6-15(7-9-16)19-14-28-20-13-17(10-11-18(20)22(19)26)27-12-4-2-1-3-5-21(24)25/h6-11,13-14,23H,1-5,12H2,(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibition of Hamster Liver mitochondrial ALDH-2				J Med Chem 43: 4169-79 (2000) BindingDB Entry DOI: 10.7270/Q2GX49T8
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456223 (CHEMBL4206892) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.20	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of paclitaxel-mediated cytotoxicity by measuring paclitaxel IC50 at 20 uM after...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456328 (CHEMBL4210671) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C=O)c1ccccc1 Show InChI InChI=1S/C27H29FN4O4S/c1-37(35,36)32-15-13-31(14-16-32)26(34)23-18-29-24-8-7-21(28)17-22(24)25(23)30-11-9-27(19-33,10-12-30)20-5-3-2-4-6-20/h2-8,17-19H,9-16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456261 (CHEMBL4207953) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccsc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C25H27N5O3S2/c1-35(32,33)30-14-12-29(13-15-30)24(31)20-17-27-21-7-16-34-23(21)22(20)28-10-8-25(18-26,9-11-28)19-5-3-2-4-6-19/h2-7,16-17H,8-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (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	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456256 (CHEMBL4205368) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccc(F)cc1 Show InChI InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-14-12-33(13-15-34)26(35)23-17-31-24-7-6-21(29)16-22(24)25(23)32-10-8-27(18-30,9-11-32)19-2-4-20(28)5-3-19/h2-7,16-17H,8-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456250 (CHEMBL4215957) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2c(F)cc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-13-11-33(12-14-34)26(35)22-17-31-24-21(15-20(28)16-23(24)29)25(22)32-9-7-27(18-30,8-10-32)19-5-3-2-4-6-19/h2-6,15-17H,7-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456258 (CHEMBL4205805) Show SMILES CC(=O)C1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O)c1ccccc1 Show InChI InChI=1S/C28H31FN4O4S/c1-20(34)28(21-6-4-3-5-7-21)10-12-31(13-11-28)26-23-18-22(29)8-9-25(23)30-19-24(26)27(35)32-14-16-33(17-15-32)38(2,36)37/h3-9,18-19H,10-17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456259 (CHEMBL4216229) Show SMILES CCC1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O)C#N Show InChI InChI=1S/C23H28FN5O3S/c1-3-23(16-25)6-8-27(9-7-23)21-18-14-17(24)4-5-20(18)26-15-19(21)22(30)28-10-12-29(13-11-28)33(2,31)32/h4-5,14-15H,3,6-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456326 (CHEMBL4205051) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2cc(F)c(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-13-11-33(12-14-34)26(35)21-17-31-24-16-23(29)22(28)15-20(24)25(21)32-9-7-27(18-30,8-10-32)19-5-3-2-4-6-19/h2-6,15-17H,7-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456252 (CHEMBL4210811) Show SMILES O=C(C1CC1)N1CCN(CC1)C(=O)c1cnc2ccsc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C28H29N5O2S/c29-19-28(21-4-2-1-3-5-21)9-11-31(12-10-28)24-22(18-30-23-8-17-36-25(23)24)27(35)33-15-13-32(14-16-33)26(34)20-6-7-20/h1-5,8,17-18,20H,6-7,9-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456251 (CHEMBL4213304) Show SMILES COc1ccc2ncc(C(=O)N3CCN(CC3)S(C)(=O)=O)c(N3CCC(CC3)(C#N)c3ccccc3)c2c1 Show InChI InChI=1S/C28H31N5O4S/c1-37-22-8-9-25-23(18-22)26(31-12-10-28(20-29,11-13-31)21-6-4-3-5-7-21)24(19-30-25)27(34)32-14-16-33(17-15-32)38(2,35)36/h3-9,18-19H,10-17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair

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