BDBM50448794 CHEMBL3128216

SMILES: COc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc34)CC2)c1

InChI Key: InChIKey=XKJMTDFVCRGNJY-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50448794   

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 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50448794 (CHEMBL3128216) Show SMILES COc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc34)CC2)c1 Show InChI InChI=1S/C21H23N3O3/c1-27-17-6-4-5-16(13-17)14-22-9-11-23(12-10-22)15-24-19-8-3-2-7-18(19)20(25)21(24)26/h2-8,13H,9-12,14-15H2,1H3	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	3.40E+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 3A1 (ALDH3A1) (Homo sapiens (Human))	BDBM50448794 (CHEMBL3128216) Show SMILES COc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc34)CC2)c1 Show InChI InChI=1S/C21H23N3O3/c1-27-17-6-4-5-16(13-17)14-22-9-11-23(12-10-22)15-24-19-8-3-2-7-18(19)20(25)21(24)26/h2-8,13H,9-12,14-15H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+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 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