BDBM50102103 CHEMBL3330161

SMILES: CCN(CC)Cc1ccc2nc(NC(=O)N\N=C\c3ccc(OCc4csc(Cc5ccc6OCOc6c5)n4)cc3O)sc2c1

InChI Key: InChIKey=YYSJEUAZTCHKMV-ROPCREHHSA-N

Data: 1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50102103   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM50102103 (CHEMBL3330161) Show SMILES CCN(CC)Cc1ccc2nc(NC(=O)N\N=C\c3ccc(OCc4csc(Cc5ccc6OCOc6c5)n4)cc3O)sc2c1 Show InChI InChI=1S/C32H32N6O5S2/c1-3-38(4-2)16-21-5-9-25-29(12-21)45-32(35-25)36-31(40)37-33-15-22-7-8-24(14-26(22)39)41-17-23-18-44-30(34-23)13-20-6-10-27-28(11-20)43-19-42-27/h5-12,14-15,18,39H,3-4,13,16-17,19H2,1-2H3,(H2,35,36,37,40)/b33-15+	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	250	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