Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 313.3 BDBM50040267

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))	BDBM50040267 (CHEMBL3360048) Show SMILES COc1ccc(CCC(=O)n2sc3ccccc3c2=O)cc1 Show InChI InChI=1S/C17H15NO3S/c1-21-13-9-6-12(7-10-13)8-11-16(19)18-17(20)14-4-2-3-5-15(14)22-18/h2-7,9-10H,8,11H2,1H3	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	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay				Bioorg Med Chem 22: 6735-45 (2015) Article DOI: 10.1016/j.bmc.2014.11.005 BindingDB Entry DOI: 10.7270/Q2FQ9Z6K
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50040267 (CHEMBL3360048) Show SMILES COc1ccc(CCC(=O)n2sc3ccccc3c2=O)cc1 Show InChI InChI=1S/C17H15NO3S/c1-21-13-9-6-12(7-10-13)8-11-16(19)18-17(20)14-4-2-3-5-15(14)22-18/h2-7,9-10H,8,11H2,1H3	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	52	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay				Bioorg Med Chem 22: 6735-45 (2015) Article DOI: 10.1016/j.bmc.2014.11.005 BindingDB Entry DOI: 10.7270/Q2FQ9Z6K
					More data for this Ligand-Target Pair