Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 1A1' and Ligand = 'BDBM50456259'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456259 (CHEMBL4216229) Show SMILES CCC1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O)C#N Show InChI InChI=1S/C23H28FN5O3S/c1-3-23(16-25)6-8-27(9-7-23)21-18-14-17(24)4-5-20(18)26-15-19(21)22(30)28-10-12-29(13-11-28)33(2,31)32/h4-5,14-15H,3,6-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM50456259 (CHEMBL4216229) Show SMILES CCC1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O)C#N Show InChI InChI=1S/C23H28FN5O3S/c1-3-23(16-25)6-8-27(9-7-23)21-18-14-17(24)4-5-20(18)26-15-19(21)22(30)28-10-12-29(13-11-28)33(2,31)32/h4-5,14-15H,3,6-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	206	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair