Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 368.4 BDBM50002365

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))	BDBM50002365 (CHEMBL3233632) Show SMILES CN1CCN(CC1)c1cccc(NC(=O)n2sc3ccccc3c2=O)c1 Show InChI InChI=1S/C19H20N4O2S/c1-21-9-11-22(12-10-21)15-6-4-5-14(13-15)20-19(25)23-18(24)16-7-2-3-8-17(16)26-23/h2-8,13H,9-12H2,1H3,(H,20,25)	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	76	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))	BDBM50002365 (CHEMBL3233632) Show SMILES CN1CCN(CC1)c1cccc(NC(=O)n2sc3ccccc3c2=O)c1 Show InChI InChI=1S/C19H20N4O2S/c1-21-9-11-22(12-10-21)15-6-4-5-14(13-15)20-19(25)23-18(24)16-7-2-3-8-17(16)26-23/h2-8,13H,9-12H2,1H3,(H,20,25)	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	181	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