BDBM50445591 CHEMBL3103462

SMILES: Fc1ccc(CCNC(=O)CC(CC(=O)NOC(=O)NCc2ccccc2)c2ccc(Cl)cc2Cl)cc1

InChI Key: InChIKey=CWIGEINKIDQKCK-UHFFFAOYSA-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 = 50445591   

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
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445591 (CHEMBL3103462) Show SMILES Fc1ccc(CCNC(=O)CC(CC(=O)NOC(=O)NCc2ccccc2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C27H26Cl2FN3O4/c28-21-8-11-23(24(29)16-21)20(14-25(34)31-13-12-18-6-9-22(30)10-7-18)15-26(35)33-37-27(36)32-17-19-4-2-1-3-5-19/h1-11,16,20H,12-15,17H2,(H,31,34)(H,32,36)(H,33,35)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
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