Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 482.5 BDBM50456304

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

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))	BDBM50456304 (CHEMBL4217482) Show SMILES Cc1cc(F)cc2c(N3CCC4(CC3)OCCO4)c(cnc12)C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C26H31FN4O4/c1-17-14-19(27)15-20-22(17)28-16-21(23(20)29-6-4-26(5-7-29)34-12-13-35-26)25(33)31-10-8-30(9-11-31)24(32)18-2-3-18/h14-16,18H,2-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	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))	BDBM50456304 (CHEMBL4217482) Show SMILES Cc1cc(F)cc2c(N3CCC4(CC3)OCCO4)c(cnc12)C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C26H31FN4O4/c1-17-14-19(27)15-20-22(17)28-16-21(23(20)29-6-4-26(5-7-29)34-12-13-35-26)25(33)31-10-8-30(9-11-31)24(32)18-2-3-18/h14-16,18H,2-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.93E+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 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