BDBM50102099 CHEMBL3330094

SMILES: CCN(CC)Cc1ccc2nc(NC(=O)N\N=C\c3ccc(OCc4ccc(Cl)cc4)cc3O)sc2c1

InChI Key: InChIKey=LTPCDICQVYDOOP-WKULSOCRSA-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 = 50102099   

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))	BDBM50102099 (CHEMBL3330094) Show SMILES CCN(CC)Cc1ccc2nc(NC(=O)N\N=C\c3ccc(OCc4ccc(Cl)cc4)cc3O)sc2c1 Show InChI InChI=1S/C27H28ClN5O3S/c1-3-33(4-2)16-19-7-12-23-25(13-19)37-27(30-23)31-26(35)32-29-15-20-8-11-22(14-24(20)34)36-17-18-5-9-21(28)10-6-18/h5-15,34H,3-4,16-17H2,1-2H3,(H2,30,31,32,35)/b29-15+	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	4.96E+3	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