Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 559.6 BDBM50102102

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit 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))	BDBM50102102 (CHEMBL3357971) Show SMILES CC(C)(C)c1ccc(COc2ccc(\C=N\NC(=O)Nc3nc4ccc(cc4s3)N3CCOCC3)c(O)c2)cc1 Show InChI InChI=1S/C30H33N5O4S/c1-30(2,3)22-7-4-20(5-8-22)19-39-24-10-6-21(26(36)17-24)18-31-34-28(37)33-29-32-25-11-9-23(16-27(25)40-29)35-12-14-38-15-13-35/h4-11,16-18,36H,12-15,19H2,1-3H3,(H2,32,33,34,37)/b31-18+	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	n/a	n/a	1.82E+4	n/a	n/a	n/a	n/a
Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) Ministry of Education Curated by ChEMBL					Assay Description Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs				Eur J Med Chem 86: 257-69 (2014) Article DOI: 10.1016/j.ejmech.2014.08.058 BindingDB Entry DOI: 10.7270/Q2ZC84N9
					More data for this Ligand-Target Pair