BDBM50076553 CHEMBL1538964

SMILES: CC(C)CCn1c(CN2CCOCC2)nc2n(C)c(=O)n(C)c(=O)c12

InChI Key: InChIKey=RWDUJGFYBUYWIE-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 = 50076553   

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))	BDBM50076553 (CHEMBL1538964) Show SMILES CC(C)CCn1c(CN2CCOCC2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C17H27N5O3/c1-12(2)5-6-22-13(11-21-7-9-25-10-8-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3	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	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				J Med Chem 58: 1964-75 (2015) Article DOI: 10.1021/jm501900s BindingDB Entry DOI: 10.7270/Q22V2HTK
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial (Homo sapiens (Human))	BDBM50076553 (CHEMBL1538964) Show SMILES CC(C)CCn1c(CN2CCOCC2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C17H27N5O3/c1-12(2)5-6-22-13(11-21-7-9-25-10-8-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3	UniProtKB/SwissProt 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 Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1B1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				J Med Chem 58: 1964-75 (2015) Article DOI: 10.1021/jm501900s BindingDB Entry DOI: 10.7270/Q22V2HTK
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM50076553 (CHEMBL1538964) Show SMILES CC(C)CCn1c(CN2CCOCC2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C17H27N5O3/c1-12(2)5-6-22-13(11-21-7-9-25-10-8-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3	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 Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH2 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis s...				J Med Chem 58: 1964-75 (2015) Article DOI: 10.1021/jm501900s BindingDB Entry DOI: 10.7270/Q22V2HTK
					More data for this Ligand-Target Pair