Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 361.4 BDBM50002749

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))	BDBM50002749 (CHEMBL3233647) Show SMILES O=C(Cn1sc2ccccc2c1=O)Nc1ccc(cc1)-c1ccccn1 Show InChI InChI=1S/C20H15N3O2S/c24-19(13-23-20(25)16-5-1-2-7-18(16)26-23)22-15-10-8-14(9-11-15)17-6-3-4-12-21-17/h1-12H,13H2,(H,22,24)	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	501	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))	BDBM50002749 (CHEMBL3233647) Show SMILES O=C(Cn1sc2ccccc2c1=O)Nc1ccc(cc1)-c1ccccn1 Show InChI InChI=1S/C20H15N3O2S/c24-19(13-23-20(25)16-5-1-2-7-18(16)26-23)22-15-10-8-14(9-11-15)17-6-3-4-12-21-17/h1-12H,13H2,(H,22,24)	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	1.35E+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-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