Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 353.4 BDBM50002737

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))	BDBM50002737 (CHEMBL3233634) Show SMILES O=C(Nc1ccc(cc1)N1CCCCC1)n1sc2ccccc2c1=O Show InChI InChI=1S/C19H19N3O2S/c23-18-16-6-2-3-7-17(16)25-22(18)19(24)20-14-8-10-15(11-9-14)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-13H2,(H,20,24)	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	72	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))	BDBM50002737 (CHEMBL3233634) Show SMILES O=C(Nc1ccc(cc1)N1CCCCC1)n1sc2ccccc2c1=O Show InChI InChI=1S/C19H19N3O2S/c23-18-16-6-2-3-7-17(16)25-22(18)19(24)20-14-8-10-15(11-9-14)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-13H2,(H,20,24)	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	98	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