Compile Data Set for Download or QSAR

Found 83 hits Enz. Inhib. hit(s) with all data for entry = 50002515   

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
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459608 (CHEBI:90441 | CHEMBL3276621) Show SMILES ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl Show InChI InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	56	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 ALDH1A2				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459608 (CHEBI:90441 | CHEMBL3276621) Show SMILES ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl Show InChI InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	261	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 ALDH1A3				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459608 (CHEBI:90441 | CHEMBL3276621) Show SMILES ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl Show InChI InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	285	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 ALDH1A1				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459601 (CHEMBL4217738) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O |(15.24,-30.22,;16.57,-30.99,;17.9,-30.22,;19.24,-30.99,;19.24,-32.53,;17.9,-33.3,;16.57,-32.52,;15.24,-33.28,;15.24,-34.82,;16.58,-35.59,;16.57,-37.13,;17.91,-37.91,;17.9,-39.45,;19.23,-40.22,;20.57,-39.45,;20.56,-37.9,;21.9,-37.13,;19.23,-37.14,;13.91,-35.59,;12.59,-34.82,;11.12,-35.31,;10.21,-34.07,;11.11,-32.82,;12.58,-33.28,;13.91,-32.51,;13.92,-30.96,)| Show InChI InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	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 Non-competitive inhibition of human recombinant ALDH1A1 assessed as reduction of NAD(P)H formation using varying levels of NAD+				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (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 antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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 School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459603 (CHEMBL4213331) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O Show InChI InChI=1S/C19H15FN4OS/c1-23-17-16(11-21-23)18(25)24(15-8-3-2-4-9-15)19(22-17)26-12-13-6-5-7-14(20)10-13/h2-11H,12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459588 (CHEMBL4210115) Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	80	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459603 (CHEMBL4213331) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O Show InChI InChI=1S/C19H15FN4OS/c1-23-17-16(11-21-23)18(25)24(15-8-3-2-4-9-15)19(22-17)26-12-13-6-5-7-14(20)10-13/h2-11H,12H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459609 (CHEMBL4214000) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O |(34.53,-16.4,;35.86,-17.17,;37.19,-16.4,;38.53,-17.18,;38.53,-18.72,;37.19,-19.48,;35.86,-18.71,;34.53,-19.47,;34.53,-21.01,;35.86,-21.78,;37.2,-21.01,;38.53,-21.78,;38.52,-23.32,;39.85,-24.09,;41.19,-23.32,;41.19,-21.78,;42.52,-21,;39.86,-21.01,;33.2,-21.77,;31.87,-21.01,;30.41,-21.48,;29.5,-20.24,;27.96,-20.24,;27.19,-18.9,;27.19,-17.37,;25.86,-18.14,;30.41,-18.99,;31.87,-19.47,;33.2,-18.69,;33.2,-17.15,)| Show InChI InChI=1S/C23H21FN4OS/c1-15-5-2-3-8-20(15)28-22(29)19-13-27(12-16-9-10-16)26-21(19)25-23(28)30-14-17-6-4-7-18(24)11-17/h2-8,11,13,16H,9-10,12,14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459592 (CHEMBL4205957) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1F)c2=O |(31.01,-41.64,;31.49,-40.17,;30.58,-38.93,;31.49,-37.68,;32.95,-38.16,;32.95,-39.7,;34.28,-40.46,;35.61,-39.7,;36.95,-40.47,;38.28,-39.7,;39.61,-40.47,;39.61,-42.01,;40.94,-42.78,;42.27,-42.01,;42.27,-40.47,;43.6,-39.69,;40.94,-39.7,;35.61,-38.16,;36.94,-37.4,;38.27,-38.17,;39.61,-37.41,;39.61,-35.87,;38.27,-35.09,;36.94,-35.86,;35.61,-35.09,;34.28,-37.38,;34.28,-35.84,)| Show InChI InChI=1S/C19H14F2N4OS/c1-24-17-14(10-22-24)18(26)25(16-8-3-2-7-15(16)21)19(23-17)27-11-12-5-4-6-13(20)9-12/h2-10H,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	110	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459588 (CHEMBL4210115) Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	120	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459613 (CHEMBL4214509) Show SMILES Cn1cc2c(n1)nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O Show InChI InChI=1S/C19H15FN4OS/c1-23-11-16-17(22-23)21-19(26-12-13-6-5-7-14(20)10-13)24(18(16)25)15-8-3-2-4-9-15/h2-11H,12H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459602 (CHEMBL4216790) Show SMILES Fc1cccc(CSc2nc3n(ncc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-24-19-18(10-23-26(19)17-11-28-12-17)20(27)25(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459612 (CHEMBL4205216) Show SMILES Fc1cccc(CSc2nc3nn(CC4CC4)cc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4OS/c23-17-6-4-5-16(11-17)14-29-22-24-20-19(13-26(25-20)12-15-9-10-15)21(28)27(22)18-7-2-1-3-8-18/h1-8,11,13,15H,9-10,12,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459593 (CHEMBL4217452) Show SMILES Fc1cccc(CSc2nc3nn(CC4COC4)cc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4O2S/c23-17-6-4-5-15(9-17)14-30-22-24-20-19(11-26(25-20)10-16-12-29-13-16)21(28)27(22)18-7-2-1-3-8-18/h1-9,11,16H,10,12-14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459603 (CHEMBL4213331) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O Show InChI InChI=1S/C19H15FN4OS/c1-23-17-16(11-21-23)18(25)24(15-8-3-2-4-9-15)19(22-17)26-12-13-6-5-7-14(20)10-13/h2-11H,12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	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 recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459612 (CHEMBL4205216) Show SMILES Fc1cccc(CSc2nc3nn(CC4CC4)cc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4OS/c23-17-6-4-5-16(11-17)14-29-22-24-20-19(13-26(25-20)12-15-9-10-15)21(28)27(22)18-7-2-1-3-8-18/h1-8,11,13,15H,9-10,12,14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459602 (CHEMBL4216790) Show SMILES Fc1cccc(CSc2nc3n(ncc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-24-19-18(10-23-26(19)17-11-28-12-17)20(27)25(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459585 (CHEMBL4204754) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(CC3CC3)ncc2c1=O |(39.75,-33.17,;41.08,-33.94,;42.41,-33.17,;43.75,-33.95,;43.75,-35.49,;42.41,-36.25,;41.08,-35.48,;39.75,-36.24,;39.75,-37.78,;41.08,-38.55,;42.42,-37.78,;43.75,-38.55,;43.74,-40.09,;45.08,-40.86,;46.41,-40.09,;46.41,-38.55,;47.74,-37.77,;45.08,-37.78,;38.42,-38.54,;37.09,-37.78,;35.63,-38.25,;35.15,-39.72,;33.65,-40.04,;32.19,-39.57,;32.51,-41.08,;34.72,-37.01,;35.63,-35.76,;37.09,-36.24,;38.42,-35.46,;38.42,-33.92,)| Show InChI InChI=1S/C23H21FN4OS/c1-15-5-2-3-8-20(15)28-22(29)19-12-25-27(13-16-9-10-16)21(19)26-23(28)30-14-17-6-4-7-18(24)11-17/h2-8,11-12,16H,9-10,13-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459599 (CHEMBL4213859) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(CCc1ccccc1)c2=O Show InChI InChI=1S/C21H19FN4OS/c1-25-19-18(13-23-25)20(27)26(11-10-15-6-3-2-4-7-15)21(24-19)28-14-16-8-5-9-17(22)12-16/h2-9,12-13H,10-11,14H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459604 (CHEMBL4209599) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3COC3)cc2c1=O |(59.32,-3.98,;60.66,-4.75,;61.99,-3.98,;63.33,-4.76,;63.32,-6.3,;61.99,-7.06,;60.66,-6.28,;59.33,-7.05,;59.33,-8.59,;60.66,-9.36,;61.99,-8.59,;63.33,-9.36,;63.32,-10.9,;64.65,-11.67,;65.99,-10.9,;65.98,-9.35,;67.32,-8.58,;64.65,-8.59,;58,-9.35,;56.67,-8.59,;55.2,-9.06,;54.3,-7.82,;52.76,-7.82,;51.99,-6.48,;52.39,-4.99,;50.9,-4.59,;50.51,-6.08,;55.2,-6.57,;56.67,-7.05,;58,-6.27,;58,-4.73,)| Show InChI InChI=1S/C23H21FN4O2S/c1-15-5-2-3-8-20(15)28-22(29)19-11-27(10-17-12-30-13-17)26-21(19)25-23(28)31-14-16-6-4-7-18(24)9-16/h2-9,11,17H,10,12-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459602 (CHEMBL4216790) Show SMILES Fc1cccc(CSc2nc3n(ncc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-24-19-18(10-23-26(19)17-11-28-12-17)20(27)25(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	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 recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459613 (CHEMBL4214509) Show SMILES Cn1cc2c(n1)nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O Show InChI InChI=1S/C19H15FN4OS/c1-23-11-16-17(22-23)21-19(26-12-13-6-5-7-14(20)10-13)24(18(16)25)15-8-3-2-4-9-15/h2-11H,12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459588 (CHEMBL4210115) Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	250	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 recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459589 (CHEMBL4205844) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1Cl)c2=O |(9.29,-39,;9.77,-37.54,;8.86,-36.29,;9.77,-35.05,;11.23,-35.52,;11.23,-37.06,;12.56,-37.82,;13.89,-37.06,;15.22,-37.83,;16.56,-37.07,;17.89,-37.84,;17.88,-39.37,;19.21,-40.15,;20.55,-39.38,;20.55,-37.83,;21.88,-37.06,;19.21,-37.07,;13.89,-35.52,;15.22,-34.76,;16.55,-35.54,;17.89,-34.77,;17.89,-33.23,;16.55,-32.46,;15.22,-33.23,;13.89,-32.46,;12.56,-34.74,;12.56,-33.2,)| Show InChI InChI=1S/C19H14ClFN4OS/c1-24-17-14(10-22-24)18(26)25(16-8-3-2-7-15(16)20)19(23-17)27-11-12-5-4-6-13(21)9-12/h2-10H,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	250	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459606 (CHEMBL4208443) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(ncc2c1=O)C1COC1 |(60.2,-1.36,;61.53,-2.13,;62.86,-1.36,;64.2,-2.13,;64.2,-3.68,;62.86,-4.44,;61.53,-3.66,;60.2,-4.43,;60.2,-5.97,;61.53,-6.74,;62.87,-5.97,;64.2,-6.74,;64.19,-8.28,;65.52,-9.05,;66.86,-8.28,;66.86,-6.73,;68.19,-5.96,;65.52,-5.97,;58.87,-6.73,;57.54,-5.97,;56.08,-6.44,;55.17,-5.2,;56.08,-3.95,;57.54,-4.43,;58.87,-3.65,;58.87,-2.11,;55.59,-7.9,;54.22,-8.6,;54.92,-9.98,;56.29,-9.28,)| Show InChI InChI=1S/C22H19FN4O2S/c1-14-5-2-3-8-19(14)26-21(28)18-10-24-27(17-11-29-12-17)20(18)25-22(26)30-13-15-6-4-7-16(23)9-15/h2-10,17H,11-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459593 (CHEMBL4217452) Show SMILES Fc1cccc(CSc2nc3nn(CC4COC4)cc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4O2S/c23-17-6-4-5-15(9-17)14-30-22-24-20-19(11-26(25-20)10-16-12-29-13-16)21(28)27(22)18-7-2-1-3-8-18/h1-9,11,16H,10,12-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459611 (CHEMBL4218404) Show SMILES Fc1cccc(CSc2nc3n(CC4COC4)ncc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4O2S/c23-17-6-4-5-15(9-17)14-30-22-25-20-19(10-24-26(20)11-16-12-29-13-16)21(28)27(22)18-7-2-1-3-8-18/h1-10,16H,11-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	340	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459613 (CHEMBL4214509) Show SMILES Cn1cc2c(n1)nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O Show InChI InChI=1S/C19H15FN4OS/c1-23-11-16-17(22-23)21-19(26-12-13-6-5-7-14(20)10-13)24(18(16)25)15-8-3-2-4-9-15/h2-11H,12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	340	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 recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459586 (CHEMBL4217294) Show SMILES Fc1cccc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C18H13FN4OS/c19-13-6-4-5-12(9-13)11-25-18-21-16-15(10-20-22-16)17(24)23(18)14-7-2-1-3-8-14/h1-10H,11H2,(H,20,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	390	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459605 (CHEMBL4218270) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(CC3COC3)ncc2c1=O |(62.53,-16.64,;63.86,-17.41,;65.19,-16.64,;66.53,-17.41,;66.53,-18.95,;65.19,-19.72,;63.86,-18.94,;62.53,-19.7,;62.53,-21.24,;63.87,-22.01,;65.2,-21.25,;66.53,-22.02,;66.53,-23.55,;67.86,-24.33,;69.19,-23.56,;69.19,-22.01,;70.52,-21.24,;67.86,-21.24,;61.2,-22,;59.88,-21.24,;58.41,-21.72,;57.93,-23.18,;56.43,-23.5,;55.15,-22.66,;54.31,-23.95,;55.6,-24.79,;57.51,-20.47,;58.41,-19.23,;59.88,-19.7,;61.2,-18.92,;61.2,-17.38,)| Show InChI InChI=1S/C23H21FN4O2S/c1-15-5-2-3-8-20(15)28-22(29)19-10-25-27(11-17-12-30-13-17)21(19)26-23(28)31-14-16-6-4-7-18(24)9-16/h2-10,17H,11-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	420	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459587 (CHEMBL4218920) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(cc2c1=O)C1COC1 |(35.62,-31.14,;36.95,-31.91,;38.28,-31.14,;39.62,-31.91,;39.62,-33.46,;38.28,-34.22,;36.95,-33.44,;35.62,-34.21,;35.62,-35.75,;36.95,-36.52,;38.29,-35.75,;39.62,-36.52,;39.61,-38.06,;40.94,-38.83,;42.28,-38.06,;42.28,-36.51,;43.61,-35.74,;40.94,-35.75,;34.29,-36.51,;32.96,-35.75,;31.5,-36.22,;30.59,-34.98,;31.5,-33.73,;32.96,-34.21,;34.29,-33.43,;34.29,-31.89,;29.05,-34.97,;27.96,-33.89,;26.88,-34.97,;27.97,-36.06,)| Show InChI InChI=1S/C22H19FN4O2S/c1-14-5-2-3-8-19(14)27-21(28)18-10-26(17-11-29-12-17)25-20(18)24-22(27)30-13-15-6-4-7-16(23)9-15/h2-10,17H,11-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	440	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459586 (CHEMBL4217294) Show SMILES Fc1cccc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C18H13FN4OS/c19-13-6-4-5-12(9-13)11-25-18-21-16-15(10-20-22-16)17(24)23(18)14-7-2-1-3-8-14/h1-10H,11H2,(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459593 (CHEMBL4217452) Show SMILES Fc1cccc(CSc2nc3nn(CC4COC4)cc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4O2S/c23-17-6-4-5-15(9-17)14-30-22-24-20-19(11-26(25-20)10-16-12-29-13-16)21(28)27(22)18-7-2-1-3-8-18/h1-9,11,16H,10,12-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	480	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 recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459584 (CHEMBL4205099) Show SMILES Fc1cccc(CSc2nc3n(CC4CC4)ncc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4OS/c23-17-6-4-5-16(11-17)14-29-22-25-20-19(12-24-26(20)13-15-9-10-15)21(28)27(22)18-7-2-1-3-8-18/h1-8,11-12,15H,9-10,13-14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	550	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459595 (CHEMBL4210318) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1cccc(Cl)c1)c2=O Show InChI InChI=1S/C19H14ClFN4OS/c1-24-17-16(10-22-24)18(26)25(15-7-3-5-13(20)9-15)19(23-17)27-11-12-4-2-6-14(21)8-12/h2-10H,11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	560	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 recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459584 (CHEMBL4205099) Show SMILES Fc1cccc(CSc2nc3n(CC4CC4)ncc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4OS/c23-17-6-4-5-16(11-17)14-29-22-25-20-19(12-24-26(20)13-15-9-10-15)21(28)27(22)18-7-2-1-3-8-18/h1-8,11-12,15H,9-10,13-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	560	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459611 (CHEMBL4218404) Show SMILES Fc1cccc(CSc2nc3n(CC4COC4)ncc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C22H19FN4O2S/c23-17-6-4-5-15(9-17)14-30-22-25-20-19(10-24-26(20)11-16-12-29-13-16)21(28)27(22)18-7-2-1-3-8-18/h1-10,16H,11-14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	610	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459607 (CHEMBL4204451) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O |(40.22,-16.39,;41.55,-17.16,;42.88,-16.39,;44.22,-17.16,;44.21,-18.7,;42.88,-19.47,;41.55,-18.69,;40.22,-19.45,;40.22,-20.99,;41.55,-21.76,;42.89,-21,;44.22,-21.77,;44.21,-23.3,;45.54,-24.08,;46.88,-23.31,;46.88,-21.76,;48.21,-20.99,;45.54,-21,;38.89,-21.76,;37.56,-20.99,;36.1,-21.47,;35.62,-22.93,;35.19,-20.22,;36.1,-18.98,;37.56,-19.45,;38.89,-18.67,;38.89,-17.13,)| Show InChI InChI=1S/C20H17FN4OS/c1-13-6-3-4-9-17(13)25-19(26)16-11-22-24(2)18(16)23-20(25)27-12-14-7-5-8-15(21)10-14/h3-11H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	660	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459610 (CHEMBL4206667) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(C)cc2c1=O |(35.29,-3.34,;36.62,-4.11,;37.95,-3.34,;39.29,-4.12,;39.28,-5.66,;37.95,-6.42,;36.62,-5.65,;35.29,-6.41,;35.29,-7.95,;36.62,-8.72,;37.95,-7.95,;39.29,-8.73,;39.28,-10.26,;40.61,-11.03,;41.95,-10.26,;41.94,-8.72,;43.28,-7.94,;40.61,-7.95,;33.96,-8.71,;32.63,-7.95,;31.16,-8.43,;30.26,-7.18,;28.72,-7.18,;31.16,-5.93,;32.63,-6.41,;33.96,-5.63,;33.96,-4.09,)| Show InChI InChI=1S/C20H17FN4OS/c1-13-6-3-4-9-17(13)25-19(26)16-11-24(2)23-18(16)22-20(25)27-12-14-7-5-8-15(21)10-14/h3-11H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	670	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459586 (CHEMBL4217294) Show SMILES Fc1cccc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)c1 Show InChI InChI=1S/C18H13FN4OS/c19-13-6-4-5-12(9-13)11-25-18-21-16-15(10-20-22-16)17(24)23(18)14-7-2-1-3-8-14/h1-10H,11H2,(H,20,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	670	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 recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459591 (CHEMBL4209261) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(Cc1ccccc1)c2=O Show InChI InChI=1S/C20H17FN4OS/c1-24-18-17(11-22-24)19(26)25(12-14-6-3-2-4-7-14)20(23-18)27-13-15-8-5-9-16(21)10-15/h2-11H,12-13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	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 recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459583 (CHEMBL4205427) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccc(Cl)cc1)c2=O Show InChI InChI=1S/C19H14ClFN4OS/c1-24-17-16(10-22-24)18(26)25(15-7-5-13(20)6-8-15)19(23-17)27-11-12-3-2-4-14(21)9-12/h2-10H,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	750	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459594 (CHEMBL4213258) Show SMILES COc1ccc(cc1)-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O Show InChI InChI=1S/C20H17FN4O2S/c1-24-18-17(11-22-24)19(26)25(15-6-8-16(27-2)9-7-15)20(23-18)28-12-13-4-3-5-14(21)10-13/h3-11H,12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	780	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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459591 (CHEMBL4209261) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(Cc1ccccc1)c2=O Show InChI InChI=1S/C20H17FN4OS/c1-24-18-17(11-22-24)19(26)25(12-14-6-3-2-4-7-14)20(23-18)27-13-15-8-5-9-16(21)10-15/h2-11H,12-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	890	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50459599 (CHEMBL4213859) Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(CCc1ccccc1)c2=O Show InChI InChI=1S/C21H19FN4OS/c1-25-19-18(13-23-25)20(27)26(11-10-15-6-3-2-4-7-15)21(24-19)28-14-16-8-5-9-17(22)12-16/h2-9,12-13H,10-11,14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	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 recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459601 (CHEMBL4217738) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O |(15.24,-30.22,;16.57,-30.99,;17.9,-30.22,;19.24,-30.99,;19.24,-32.53,;17.9,-33.3,;16.57,-32.52,;15.24,-33.28,;15.24,-34.82,;16.58,-35.59,;16.57,-37.13,;17.91,-37.91,;17.9,-39.45,;19.23,-40.22,;20.57,-39.45,;20.56,-37.9,;21.9,-37.13,;19.23,-37.14,;13.91,-35.59,;12.59,-34.82,;11.12,-35.31,;10.21,-34.07,;11.11,-32.82,;12.58,-33.28,;13.91,-32.51,;13.92,-30.96,)| Show InChI InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459601 (CHEMBL4217738) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O |(15.24,-30.22,;16.57,-30.99,;17.9,-30.22,;19.24,-30.99,;19.24,-32.53,;17.9,-33.3,;16.57,-32.52,;15.24,-33.28,;15.24,-34.82,;16.58,-35.59,;16.57,-37.13,;17.91,-37.91,;17.9,-39.45,;19.23,-40.22,;20.57,-39.45,;20.56,-37.9,;21.9,-37.13,;19.23,-37.14,;13.91,-35.59,;12.59,-34.82,;11.12,-35.31,;10.21,-34.07,;11.11,-32.82,;12.58,-33.28,;13.91,-32.51,;13.92,-30.96,)| Show InChI InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	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				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50459596 (CHEMBL4210829) Show SMILES COc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O |(55.24,-3.39,;55.24,-4.93,;56.57,-5.7,;57.9,-4.93,;59.24,-5.7,;59.24,-7.25,;57.9,-8.01,;56.57,-7.23,;55.24,-8,;55.24,-9.54,;56.58,-10.31,;57.91,-9.54,;59.24,-10.31,;59.24,-11.85,;60.57,-12.62,;61.9,-11.85,;61.9,-10.3,;63.23,-9.53,;60.57,-9.54,;53.91,-10.3,;52.59,-9.54,;51.12,-10.01,;50.64,-11.48,;50.21,-8.77,;51.12,-7.52,;52.59,-8,;53.91,-7.22,;53.91,-5.68,)| Show InChI InChI=1S/C20H17FN4O2S/c1-24-18-15(11-22-24)19(26)25(16-8-3-4-9-17(16)27-2)20(23-18)28-12-13-6-5-7-14(21)10-13/h3-11H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	970	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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50459609 (CHEMBL4214000) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O |(34.53,-16.4,;35.86,-17.17,;37.19,-16.4,;38.53,-17.18,;38.53,-18.72,;37.19,-19.48,;35.86,-18.71,;34.53,-19.47,;34.53,-21.01,;35.86,-21.78,;37.2,-21.01,;38.53,-21.78,;38.52,-23.32,;39.85,-24.09,;41.19,-23.32,;41.19,-21.78,;42.52,-21,;39.86,-21.01,;33.2,-21.77,;31.87,-21.01,;30.41,-21.48,;29.5,-20.24,;27.96,-20.24,;27.19,-18.9,;27.19,-17.37,;25.86,-18.14,;30.41,-18.99,;31.87,-19.47,;33.2,-18.69,;33.2,-17.15,)| Show InChI InChI=1S/C23H21FN4OS/c1-15-5-2-3-8-20(15)28-22(29)19-13-27(12-16-9-10-16)26-21(19)25-23(28)30-14-17-6-4-7-18(24)11-17/h2-8,11,13,16H,9-10,12,14H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	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 School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
					More data for this Ligand-Target Pair

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