Compile Data Set for Download or QSAR

Found 493 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 (ALDH2) (Homo sapiens (Human))	BDBM50236899 (CHEMBL4099822) Show SMILES CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O Show InChI InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase (ALDH2) (Homo sapiens (Human))	BDBM50236900 (CHEMBL4072941) Show SMILES Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1) (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis in presence of 1.5 mM NADP+				J Med Chem 57: 449-61 (2014) Article DOI: 10.1021/jm401508p BindingDB Entry DOI: 10.7270/Q2VT1TKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase (ALDH2) (Homo sapiens (Human))	BDBM50236900 (CHEMBL4072941) Show SMILES Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50076550 (CHEMBL3416554) Show SMILES CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	96	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Non-competitive tight inhibition of recombinant human ALDH1A1 using 1000 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 8...				J Med Chem 58: 1964-75 (2015) Article DOI: 10.1021/jm501900s BindingDB Entry DOI: 10.7270/Q22V2HTK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1) (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Non-competitive inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis in presence of 100 to 500 uM NADP+				J Med Chem 57: 449-61 (2014) Article DOI: 10.1021/jm401508p BindingDB Entry DOI: 10.7270/Q2VT1TKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50236904 (CHEMBL1335126) Show SMILES Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C Show InChI InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Uncompetitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) using propionaldehyde as substrate in prese...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1) (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	200	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Indiana University Research and Technology Corporation US Patent					Assay Description IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...				US Patent US9320722 (2016) BindingDB Entry DOI: 10.7270/Q2V69HGB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1) (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	200	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Indiana University Research and Technology Corporation US Patent					Assay Description IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...				US Patent US9320722 (2016) BindingDB Entry DOI: 10.7270/Q2V69HGB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1) (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	200	n/a	n/a	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 wild-type ALDH3A1-mediated benzaldehyde oxidation				J Med Chem 57: 449-61 (2014) Article DOI: 10.1021/jm401508p BindingDB Entry DOI: 10.7270/Q2VT1TKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50076741 (CHEMBL3416562) Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1 Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Competitive inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 uM aceta...				J Med Chem 58: 1964-75 (2015) Article DOI: 10.1021/jm501900s BindingDB Entry DOI: 10.7270/Q22V2HTK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50076740 (CHEMBL1382328) Show SMILES Cn1c2nc(CN3CCC(CC3)C(N)=O)n(CCCc3ccccc3)c2c(=O)n(C)c1=O Show InChI InChI=1S/C23H30N6O3/c1-26-21-19(22(31)27(2)23(26)32)29(12-6-9-16-7-4-3-5-8-16)18(25-21)15-28-13-10-17(11-14-28)20(24)30/h3-5,7-8,17H,6,9-15H2,1-2H3,(H2,24,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Competitive tight inhibition of recombinant human ALDH1A1 using 1000 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 u...				J Med Chem 58: 1964-75 (2015) Article DOI: 10.1021/jm501900s BindingDB Entry DOI: 10.7270/Q22V2HTK
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (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 GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Noncompetitive/mixed type inhibition of human ALDH1A1 by Lineweaver-Burk plot analysis in presence of NAD+				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 (ALDH2) (Homo sapiens (Human))	BDBM50236901 (CHEMBL4061563) Show SMILES COC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1 Show InChI InChI=1/C14H14O5/c1-8-6-13(15)19-12-7-10(4-5-11(8)12)18-9(2)14(16)17-3/h4-7,9H,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1) (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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	380	n/a	n/a	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 ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis				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 (ALDH2) (Homo sapiens (Human))	BDBM50359990 (PRUNETIN) Show SMILES COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O Show InChI InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEBI KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH2				J Med Chem 51: 4482-7 (2008) Article DOI: 10.1021/jm800488j BindingDB Entry DOI: 10.7270/Q2QF8TRF
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1) (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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	500	n/a	n/a	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 ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+				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 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM30972 (8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...) Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Uncompetitive partial inhibition of recombinant human ALDH1A1 using 200 uM propionaldehyde as substrate by Lineweaver-Burk plot analysis in presence ...				J Med Chem 58: 1964-75 (2015) Article DOI: 10.1021/jm501900s BindingDB Entry DOI: 10.7270/Q22V2HTK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM30972 (8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...) Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Non-competitive partial inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to ...				J Med Chem 58: 1964-75 (2015) Article DOI: 10.1021/jm501900s BindingDB Entry DOI: 10.7270/Q22V2HTK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50078833 (4-Methyl-7-(diethylamino)coumarin | 7-(diethylamin...) Show SMILES CCN(CC)c1ccc2c(C)cc(=O)oc2c1 Show InChI InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEBI CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1) (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 GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of human ALDH1A1 using propionaldehyde as substrate by Lineweaver-Burk plot analysis				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 (ALDH2) (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 GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.00E+3	n/a	n/a	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 by Lineweaver-Burk plot analysis				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 (ALDH2) (Homo sapiens (Human))	BDBM50236904 (CHEMBL1335126) Show SMILES Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C Show InChI InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50078833 (4-Methyl-7-(diethylamino)coumarin | 7-(diethylamin...) Show SMILES CCN(CC)c1ccc2c(C)cc(=O)oc2c1 Show InChI InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEBI CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 3A1 (ALDH3A1) (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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.20E+3	n/a	n/a	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 ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis				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 (ALDH2) (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 GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.20E+3	n/a	n/a	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 by Lineweaver-Burk plot analysis in presence of NAD+				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 (ALDH2) (Homo sapiens (Human))	BDBM50236910 (CHEMBL4083412) Show SMILES C\C(=N/O)c1cc2cc(Br)ccc2oc1=O Show InChI InChI=1S/C11H8BrNO3/c1-6(13-15)9-5-7-4-8(12)2-3-10(7)16-11(9)14/h2-5,15H,1H3/b13-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1) (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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.00E+3	n/a	n/a	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 ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+				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 3A1 (ALDH3A1) (Homo sapiens (Human))	BDBM109210 (CB29) Show SMILES CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)S(C)(=O)=O)cc1 Show InChI InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.70E+3	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)					Assay Description To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...				Chembiochem 15: 701-712 (2014) Article DOI: 10.1002/cbic.201300625 BindingDB Entry DOI: 10.7270/Q2V986PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase (ALDH2) (Homo sapiens (Human))	BDBM50303403 (2-(4-methyl-2-oxo-2H-chromen-7-yloxy)acetonitrile ...) Show SMILES Cc1cc(=O)oc2cc(OCC#N)ccc12 Show InChI InChI=1S/C12H9NO3/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7H,5H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Mixed-type non-competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase act...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50303403 (2-(4-methyl-2-oxo-2H-chromen-7-yloxy)acetonitrile ...) Show SMILES Cc1cc(=O)oc2cc(OCC#N)ccc12 Show InChI InChI=1S/C12H9NO3/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7H,5H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2) (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 GoogleScholar	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of human ALDH2 using propionaldehyde as substrate by Lineweaver-Burk plot analysis				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 (ALDH2) (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 GoogleScholar	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Noncompetitive/mixed type inhibition of human ALDH2 by Lineweaver-Burk plot analysis in presence of NAD+				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 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50272239 (4-amino-4-methyl-pent-2-ynthioic acid S-methyl est...) Show SMILES CSC(=O)C#CC(C)(C)N Show InChI InChI=1S/C7H11NOS/c1-7(2,8)5-4-6(9)10-3/h8H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEBI CHEMBL PC cid PC sid UniChem	Article PubMed	2.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Inhibition of ALDH1 (unknown origin)				Eur J Med Chem 43: 906-16 (2008) Article DOI: 10.1016/j.ejmech.2007.06.004 BindingDB Entry DOI: 10.7270/Q2D79B60
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2) (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 GoogleScholar	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 (ALDH2) (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 GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article 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) Article DOI: 10.1021/jm990614i BindingDB Entry DOI: 10.7270/Q2GX49T8
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2) (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 GoogleScholar	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 (ALDH2) (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 GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article 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) Article DOI: 10.1021/jm990614i BindingDB Entry DOI: 10.7270/Q2GX49T8
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2) (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 GoogleScholar	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 (ALDH2) (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 GoogleScholar	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 (ALDH2) (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=1/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 GoogleScholar	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 (ALDH2) (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 GoogleScholar	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 (ALDH2) (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 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 GoogleScholar	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 (ALDH2) (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 GoogleScholar	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 (ALDH2) (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 GoogleScholar	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 (ALDH2) (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 GoogleScholar	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 (ALDH2) (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 GoogleScholar	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 (ALDH2) (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 GoogleScholar	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 (ALDH2) (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 GoogleScholar	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 (ALDH2) (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 GoogleScholar	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

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