Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 327.3 BDBM50040331

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))	BDBM50040331 (CHEMBL3360056) Show SMILES COc1ccc(CCCC(=O)n2sc3ccccc3c2=O)cc1 Show InChI InChI=1S/C18H17NO3S/c1-22-14-11-9-13(10-12-14)5-4-8-17(20)19-18(21)15-6-2-3-7-16(15)23-19/h2-3,6-7,9-12H,4-5,8H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	75	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
Caspase-3 (Homo sapiens (Human))	BDBM50040331 (CHEMBL3360056) Show SMILES COc1ccc(CCCC(=O)n2sc3ccccc3c2=O)cc1 Show InChI InChI=1S/C18H17NO3S/c1-22-14-11-9-13(10-12-14)5-4-8-17(20)19-18(21)15-6-2-3-7-16(15)23-19/h2-3,6-7,9-12H,4-5,8H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	390	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