Compile Data Set for Download or QSAR

Found 191 hits with Last Name = 'grimley' and Initial = 'e'   

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
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567384 (CHEMBL4849586) Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1ccccn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50567363 (CHEMBL4876602) Show SMILES C[C@@H](Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567363 (CHEMBL4876602) Show SMILES C[C@@H](Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50567386 (CHEMBL4861872) Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1(C)COC1)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					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
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567385 (CHEMBL4846203) Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50567382 (CHEMBL4859904) Show SMILES CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567372 (CHEMBL4875157) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567383 (CHEMBL4847114) Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50567384 (CHEMBL4849586) Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1ccccn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50567363 (CHEMBL4876602) Show SMILES C[C@@H](Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 |r| Show InChI	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	70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50567362 (CHEMBL4848258) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					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
TBA					Assay Description Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair				3D Structure (crystal)
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
TBA					Assay Description Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					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)
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567382 (CHEMBL4859904) Show SMILES CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt 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
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567373 (CHEMBL4855442) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50567372 (CHEMBL4875157) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccn1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
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 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
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50567376 (CHEMBL4848831) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccc(O)c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50567386 (CHEMBL4861872) Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1(C)COC1)c1ccccc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50567374 (CHEMBL4849624) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cncnc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50567373 (CHEMBL4855442) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccnc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50567374 (CHEMBL4849624) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cncnc1 Show InChI	PDB UniProtKB/SwissProt 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
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					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
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567376 (CHEMBL4848831) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccc(O)c1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50567382 (CHEMBL4859904) Show SMILES CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1 Show InChI	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
TBA					Assay Description Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567378 (CHEMBL4846491) Show SMILES COc1cccc(c1)C(C)Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	108	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50567383 (CHEMBL4847114) Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	109	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50567383 (CHEMBL4847114) Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1ccccc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	109	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567362 (CHEMBL4848258) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567361 (CHEMBL4862833) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccc(F)c1 Show InChI	PDB UniProtKB/SwissProt 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
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					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))	BDBM50567377 (CHEMBL4874309) Show SMILES COc1ccccc1C(C)Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50567386 (CHEMBL4861872) Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1(C)COC1)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50567385 (CHEMBL4846203) Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1cccnc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	118	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50567366 (CHEMBL4876076) Show SMILES CCC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	119	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					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
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					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))	BDBM50567361 (CHEMBL4862833) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccc(F)c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	128	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50567367 (CHEMBL4863668) Show SMILES CC(C)C(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 Show InChI	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
TBA					Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					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
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50567362 (CHEMBL4848258) Show SMILES CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 Show InChI	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	130	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M
					More data for this Ligand-Target Pair				3D Structure (crystal)
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

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