Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 369.4 BDBM50002745

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-3 (Homo sapiens (Human))	BDBM50002745 (CHEMBL3233645) Show SMILES O=C(Cn1sc2ccccc2c1=O)Nc1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C19H19N3O3S/c23-18(13-22-19(24)16-3-1-2-4-17(16)26-22)20-14-5-7-15(8-6-14)21-9-11-25-12-10-21/h1-8H,9-13H2,(H,20,23)	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	1.27E+3	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
Caspase-7 (Homo sapiens (Human))	BDBM50002745 (CHEMBL3233645) Show SMILES O=C(Cn1sc2ccccc2c1=O)Nc1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C19H19N3O3S/c23-18(13-22-19(24)16-3-1-2-4-17(16)26-22)20-14-5-7-15(8-6-14)21-9-11-25-12-10-21/h1-8H,9-13H2,(H,20,23)	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	1.00E+5	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