Compile Data Set for Download or QSAR

Found 74 hits of ic50 data for polymerid = 5884   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aldehyde dehydrogenase 1A1 (ALDH1A1) (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 AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	20	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 ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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))	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 GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	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 ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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))	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 GoogleScholar AffyNet	Purchase 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 ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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))	BDBM50076742 (CHEBI:86194 | CHEMBL3416563) Show SMILES CCN(CC)c1ccc(C=O)cc1 Show InChI InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	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 GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	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 ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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))	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 GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	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 ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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))	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 GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	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 ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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))	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 GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	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 ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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))	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 AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM50076555 (CHEMBL3416557) Show SMILES Cc1cccc(Cn2c(CN3CCN(CC3)C(=O)c3ccco3)nc3n(C)c(=O)n(C)c(=O)c23)c1 Show InChI InChI=1S/C25H28N6O4/c1-17-6-4-7-18(14-17)15-31-20(26-22-21(31)24(33)28(3)25(34)27(22)2)16-29-9-11-30(12-10-29)23(32)19-8-5-13-35-19/h4-8,13-14H,9-12,15-16H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM50076742 (CHEBI:86194 | CHEMBL3416563) Show SMILES CCN(CC)c1ccc(C=O)cc1 Show InChI InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	520	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 G458N mutant using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vi...				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))	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 GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	570	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 ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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))	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 GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	580	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 ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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))	BDBM50445562 (CHEMBL3102994) Show SMILES Cc1cc(c(C)n1-c1ccc(Cl)c(Cl)c1)-c1nnc2CCCCCn12 Show InChI InChI=1S/C19H20Cl2N4/c1-12-10-15(19-23-22-18-6-4-3-5-9-24(18)19)13(2)25(12)14-7-8-16(20)17(21)11-14/h7-8,10-11H,3-6,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	607	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 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay				Bioorg Med Chem Lett 24: 630-5 (2014) Article DOI: 10.1016/j.bmcl.2013.11.081 BindingDB Entry DOI: 10.7270/Q28G8N6H
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM223459 (US9320722, CD7) Show SMILES CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc12 Show InChI InChI=1S/C19H18N2O5/c1-2-26-17(23)12-21-15-9-4-3-7-13(15)19(25,18(21)24)11-16(22)14-8-5-6-10-20-14/h3-10,25H,2,11-12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	700	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
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 AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	720	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 ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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 AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM223460 (US9320722, CD8) Show SMILES CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc12 Show InChI InChI=1S/C19H18N2O5/c1-2-26-17(23)12-21-15-6-4-3-5-14(15)19(25,18(21)24)11-16(22)13-7-9-20-10-8-13/h3-10,25H,2,11-12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	800	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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50076551 (CHEMBL3416555) Show SMILES CC(C)CCn1c(CN2CCC(C)CC2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C19H31N5O2/c1-13(2)6-11-24-15(12-23-9-7-14(3)8-10-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	920	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM50076743 (CHEMBL1527610) Show SMILES COc1ccc(cc1OC)C(=O)CSC#N Show InChI InChI=1S/C11H11NO3S/c1-14-10-4-3-8(5-11(10)15-2)9(13)6-16-7-12/h3-5H,6H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM50445514 (CHEMBL3103040) Show SMILES COc1ccc(cc1)-n1cnc2cc(ccc12)C(=O)N1CCCCC1 Show InChI InChI=1S/C20H21N3O2/c1-25-17-8-6-16(7-9-17)23-14-21-18-13-15(5-10-19(18)23)20(24)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.36E+3	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 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay				Bioorg Med Chem Lett 24: 630-5 (2014) Article DOI: 10.1016/j.bmcl.2013.11.081 BindingDB Entry DOI: 10.7270/Q28G8N6H
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50445557 (CHEMBL3102998) Show SMILES Cc1cc(c(C)n1-c1cccc(c1)C(F)(F)F)-c1nnc2CCCCCn12 Show InChI InChI=1S/C20H21F3N4/c1-13-11-17(19-25-24-18-9-4-3-5-10-26(18)19)14(2)27(13)16-8-6-7-15(12-16)20(21,22)23/h6-8,11-12H,3-5,9-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.52E+3	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 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay				Bioorg Med Chem Lett 24: 630-5 (2014) Article DOI: 10.1016/j.bmcl.2013.11.081 BindingDB Entry DOI: 10.7270/Q28G8N6H
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50445521 (CHEMBL3103033) Show SMILES Clc1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CCCCC1 Show InChI InChI=1S/C19H18ClN3O/c20-15-5-4-6-16(12-15)23-13-21-17-11-14(7-8-18(17)23)19(24)22-9-2-1-3-10-22/h4-8,11-13H,1-3,9-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.92E+3	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 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay				Bioorg Med Chem Lett 24: 630-5 (2014) Article DOI: 10.1016/j.bmcl.2013.11.081 BindingDB Entry DOI: 10.7270/Q28G8N6H
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50445534 (CHEMBL3103021) Show SMILES Cc1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CCCC(C)(C)C1 Show InChI InChI=1S/C22H25N3O/c1-16-6-4-7-18(12-16)25-15-23-19-13-17(8-9-20(19)25)21(26)24-11-5-10-22(2,3)14-24/h4,6-9,12-13,15H,5,10-11,14H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.92E+3	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 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay				Bioorg Med Chem Lett 24: 630-5 (2014) Article DOI: 10.1016/j.bmcl.2013.11.081 BindingDB Entry DOI: 10.7270/Q28G8N6H
					More data for this Ligand-Target Pair
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 AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	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 GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+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 ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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))	BDBM50076670 (CHEMBL3416559) Show SMILES Cc1ccc(Cn2c(CN3CCN(CC3)c3ccccc3)nc3n(C)c(=O)n(C)c(=O)c23)cc1 Show InChI InChI=1S/C26H30N6O2/c1-19-9-11-20(12-10-19)17-32-22(27-24-23(32)25(33)29(3)26(34)28(24)2)18-30-13-15-31(16-14-30)21-7-5-4-6-8-21/h4-12H,13-18H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM50445555 (CHEMBL3103000) Show SMILES Cc1cc(c(C)n1-c1ccc(C)cc1)-c1nnc2CCCCCn12 Show InChI InChI=1S/C20H24N4/c1-14-8-10-17(11-9-14)24-15(2)13-18(16(24)3)20-22-21-19-7-5-4-6-12-23(19)20/h8-11,13H,4-7,12H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.42E+3	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 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay				Bioorg Med Chem Lett 24: 630-5 (2014) Article DOI: 10.1016/j.bmcl.2013.11.081 BindingDB Entry DOI: 10.7270/Q28G8N6H
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50445519 (CHEMBL3103035) Show SMILES FC(F)(F)c1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CCCCC1 Show InChI InChI=1S/C20H18F3N3O/c21-20(22,23)15-5-4-6-16(12-15)26-13-24-17-11-14(7-8-18(17)26)19(27)25-9-2-1-3-10-25/h4-8,11-13H,1-3,9-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.42E+3	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 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay				Bioorg Med Chem Lett 24: 630-5 (2014) Article DOI: 10.1016/j.bmcl.2013.11.081 BindingDB Entry DOI: 10.7270/Q28G8N6H
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50076743 (CHEMBL1527610) Show SMILES COc1ccc(cc1OC)C(=O)CSC#N Show InChI InChI=1S/C11H11NO3S/c1-14-10-4-3-8(5-11(10)15-2)9(13)6-16-7-12/h3-5H,6H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 G458N mutant using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vi...				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))	BDBM50076552 (CHEMBL1311611) Show SMILES CC(C)CCn1c(CN(C)Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C21H29N5O2/c1-15(2)11-12-26-17(14-23(3)13-16-9-7-6-8-10-16)22-19-18(26)20(27)25(5)21(28)24(19)4/h6-10,15H,11-14H2,1-5H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM50448798 (CHEMBL3128217) Show SMILES Fc1ccccc1CN1CCN(CN2C(=O)C(=O)c3ccccc23)CC1 Show InChI InChI=1S/C20H20FN3O2/c21-17-7-3-1-5-15(17)13-22-9-11-23(12-10-22)14-24-18-8-4-2-6-16(18)19(25)20(24)26/h1-8H,9-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				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))	BDBM223461 (US9320722, CD10) Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(O)C(=O)c1cccs1 Show InChI InChI=1S/C13H13NO4S2/c1-9-4-6-10(7-5-9)20(17,18)14-13(16)12(15)11-3-2-8-19-11/h2-8,13-14,16H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.00E+3	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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM223463 (US9320722, CD12) Show SMILES OC(NC(=O)c1ccncc1)C(=O)c1cccs1 Show InChI InChI=1S/C12H10N2O3S/c15-10(9-2-1-7-18-9)12(17)14-11(16)8-3-5-13-6-4-8/h1-7,12,17H,(H,14,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.20E+3	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
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 AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM50445561 (CHEMBL3102995) Show SMILES Cc1cc(c(C)n1-c1cccc(Cl)c1)-c1nnc2CCCCCn12 Show InChI InChI=1S/C19H21ClN4/c1-13-11-17(14(2)24(13)16-8-6-7-15(20)12-16)19-22-21-18-9-4-3-5-10-23(18)19/h6-8,11-12H,3-5,9-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.82E+3	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 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay				Bioorg Med Chem Lett 24: 630-5 (2014) Article DOI: 10.1016/j.bmcl.2013.11.081 BindingDB Entry DOI: 10.7270/Q28G8N6H
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50076502 (CHEMBL1524501) Show SMILES CCCCn1c(Oc2ccc(cc2)C(=O)OC)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C19H22N4O5/c1-5-6-11-23-14-15(21(2)19(26)22(3)16(14)24)20-18(23)28-13-9-7-12(8-10-13)17(25)27-4/h7-10H,5-6,11H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM50076553 (CHEMBL1538964) Show SMILES CC(C)CCn1c(CN2CCOCC2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C17H27N5O3/c1-12(2)5-6-22-13(11-21-7-9-25-10-8-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM223462 (US9320722, CD11) Show SMILES OC(NC(=O)c1cccnc1)C(=O)c1cccs1 Show InChI InChI=1S/C12H10N2O3S/c15-10(9-4-2-6-18-9)12(17)14-11(16)8-3-1-5-13-7-8/h1-7,12,17H,(H,14,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.90E+3	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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50076719 (CHEMBL1504752) Show SMILES CCN1CCN(Cc2nc3n(C)c(=O)n(C)c(=O)c3n2CC(=O)c2ccccc2)CC1 Show InChI InChI=1S/C22H28N6O3/c1-4-26-10-12-27(13-11-26)15-18-23-20-19(21(30)25(3)22(31)24(20)2)28(18)14-17(29)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM223465 (US9320722, CD13) Show SMILES CCn1c(cs\c1=N\c1ccccc1)-c1ccc(OC)c(F)c1 Show InChI InChI=1S/C18H17FN2OS/c1-3-21-16(13-9-10-17(22-2)15(19)11-13)12-23-18(21)20-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/b20-18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.30E+3	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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM223464 (US9320722, CD3) Show SMILES O=C1Nc2ccccc2C11Oc2ccccc2C2CC(=NN12)c1ccccc1 Show InChI InChI=1S/C23H17N3O2/c27-22-23(17-11-5-6-12-18(17)24-22)26-20(16-10-4-7-13-21(16)28-23)14-19(25-26)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.50E+3	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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50445554 (CHEMBL3103001) Show SMILES Cc1cc(c(C)n1-c1cccc(c1)C#N)-c1nnc2CCCCCn12 Show InChI InChI=1S/C20H21N5/c1-14-11-18(20-23-22-19-9-4-3-5-10-24(19)20)15(2)25(14)17-8-6-7-16(12-17)13-21/h6-8,11-12H,3-5,9-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.81E+3	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 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay				Bioorg Med Chem Lett 24: 630-5 (2014) Article DOI: 10.1016/j.bmcl.2013.11.081 BindingDB Entry DOI: 10.7270/Q28G8N6H
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM223458 (US9320722, CD5) Show SMILES CCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1 Show InChI InChI=1S/C20H18N4O3S/c1-3-28-20-22-18-16(23-24-20)14-6-4-5-7-15(14)21-19(27-18)17(25)12-8-10-13(26-2)11-9-12/h4-11,19,21H,3H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.20E+3	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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM109224 (CB29 (derivative 14) | US9320722, 14) Show SMILES CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C20H26N4O5S/c1-5-23(6-2)30(28,29)17-11-12-18(19(13-17)24(26)27)21-15-7-9-16(10-8-15)22-20(25)14(3)4/h7-14,21H,5-6H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.30E+3	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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM109224 (CB29 (derivative 14) | US9320722, 14) Show SMILES CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C20H26N4O5S/c1-5-23(6-2)30(28,29)17-11-12-18(19(13-17)24(26)27)21-15-7-9-16(10-8-15)22-20(25)14(3)4/h7-14,21H,5-6H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8.30E+3	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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50076556 (CHEMBL3416558) Show SMILES CCC1CCCCN1Cc1nc2n(C)c(=O)n(C)c(=O)c2n1Cc1cccc(C)c1 Show InChI InChI=1S/C23H31N5O2/c1-5-18-11-6-7-12-27(18)15-19-24-21-20(22(29)26(4)23(30)25(21)3)28(19)14-17-10-8-9-16(2)13-17/h8-10,13,18H,5-7,11-12,14-15H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				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))	BDBM223466 (US9320722, CD14) Show SMILES CCCC1C(C#N)=C(NC(C)=C1C(C)=O)SCC(=O)c1ccc(Br)cc1 Show InChI InChI=1S/C20H21BrN2O2S/c1-4-5-16-17(10-22)20(23-12(2)19(16)13(3)24)26-11-18(25)14-6-8-15(21)9-7-14/h6-9,16,23H,4-5,11H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.04E+4	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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM223452 (US9320722, 13) Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(NC(=O)CC(C)C)cc2)c(c1)[N+](O)=O Show InChI InChI=1S/C18H22N4O5S/c1-12(2)10-18(23)21-14-6-4-13(5-7-14)20-16-9-8-15(28(26,27)19-3)11-17(16)22(24)25/h4-9,11-12,19-20H,10H2,1-3H3,(H-,21,23,24,25)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.16E+4	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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM109223 (CB29 (derivative 13)) Show SMILES CNS(=O)(=O)c1ccc(Nc2ccc(NC(=O)CC(C)C)cc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C18H22N4O5S/c1-12(2)10-18(23)21-14-6-4-13(5-7-14)20-16-9-8-15(28(26,27)19-3)11-17(16)22(24)25/h4-9,11-12,19-20H,10H2,1-3H3,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.16E+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

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