BDBM50448792 CHEMBL3128212

SMILES: Brc1ccc2N(CN3CCN(Cc4ccc5OCOc5c4)CC3)C(=O)C(=O)c2c1

InChI Key: InChIKey=JUFWGKXXYTUEDA-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50448792   

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 3A1 (ALDH3A1) (Homo sapiens (Human))	BDBM50448792 (CHEMBL3128212) Show SMILES Brc1ccc2N(CN3CCN(Cc4ccc5OCOc5c4)CC3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C21H20BrN3O4/c22-15-2-3-17-16(10-15)20(26)21(27)25(17)12-24-7-5-23(6-8-24)11-14-1-4-18-19(9-14)29-13-28-18/h1-4,9-10H,5-8,11-13H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...				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))	BDBM50448792 (CHEMBL3128212) Show SMILES Brc1ccc2N(CN3CCN(Cc4ccc5OCOc5c4)CC3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C21H20BrN3O4/c22-15-2-3-17-16(10-15)20(26)21(27)25(17)12-24-7-5-23(6-8-24)11-14-1-4-18-19(9-14)29-13-28-18/h1-4,9-10H,5-8,11-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+4	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, mitochondrial (Homo sapiens (Human))	BDBM50448792 (CHEMBL3128212) Show SMILES Brc1ccc2N(CN3CCN(Cc4ccc5OCOc5c4)CC3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C21H20BrN3O4/c22-15-2-3-17-16(10-15)20(26)21(27)25(17)12-24-7-5-23(6-8-24)11-14-1-4-18-19(9-14)29-13-28-18/h1-4,9-10H,5-8,11-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	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 ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				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