Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 355.4 BDBM50002361

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
Caspase-7 (Homo sapiens (Human))	BDBM50002361 (CHEMBL3233629) Show SMILES O=C(Nc1cccc(c1)N1CCOCC1)n1sc2ccccc2c1=O Show InChI InChI=1S/C18H17N3O3S/c22-17-15-6-1-2-7-16(15)25-21(17)18(23)19-13-4-3-5-14(12-13)20-8-10-24-11-9-20/h1-7,12H,8-11H2,(H,19,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.40	n/a	n/a	n/a	n/a	n/a	n/a
Tianjin University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay				Bioorg Med Chem 22: 2416-26 (2014) Article DOI: 10.1016/j.bmc.2014.03.002 BindingDB Entry DOI: 10.7270/Q2J38V2W
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50002361 (CHEMBL3233629) Show SMILES O=C(Nc1cccc(c1)N1CCOCC1)n1sc2ccccc2c1=O Show InChI InChI=1S/C18H17N3O3S/c22-17-15-6-1-2-7-16(15)25-21(17)18(23)19-13-4-3-5-14(12-13)20-8-10-24-11-9-20/h1-7,12H,8-11H2,(H,19,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Tianjin University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay				Bioorg Med Chem 22: 2416-26 (2014) Article DOI: 10.1016/j.bmc.2014.03.002 BindingDB Entry DOI: 10.7270/Q2J38V2W
					More data for this Ligand-Target Pair