Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 303.3 BDBM50040335

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))	BDBM50040335 (CHEMBL3360060) Show SMILES O=C(CCCc1cccs1)n1sc2ccccc2c1=O Show InChI InChI=1S/C15H13NO2S2/c17-14(9-3-5-11-6-4-10-19-11)16-15(18)12-7-1-2-8-13(12)20-16/h1-2,4,6-8,10H,3,5,9H2	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	115	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))	BDBM50040335 (CHEMBL3360060) Show SMILES O=C(CCCc1cccs1)n1sc2ccccc2c1=O Show InChI InChI=1S/C15H13NO2S2/c17-14(9-3-5-11-6-4-10-19-11)16-15(18)12-7-1-2-8-13(12)20-16/h1-2,4,6-8,10H,3,5,9H2	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	127	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