BDBM50445592 CHEMBL3103461

SMILES: Clc1ccc(C(CC(=O)NOC(=O)NCc2ccccc2)CC(=O)Nc2ccc(Br)cc2)c(Cl)c1

InChI Key: InChIKey=SJYJYZMMTFHJKC-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 = 50445592   

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)	BDBM50445592 (CHEMBL3103461) Show SMILES Clc1ccc(C(CC(=O)NOC(=O)NCc2ccccc2)CC(=O)Nc2ccc(Br)cc2)c(Cl)c1 Show InChI InChI=1S/C25H22BrCl2N3O4/c26-18-6-9-20(10-7-18)30-23(32)12-17(21-11-8-19(27)14-22(21)28)13-24(33)31-35-25(34)29-15-16-4-2-1-3-5-16/h1-11,14,17H,12-13,15H2,(H,29,34)(H,30,32)(H,31,33)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.98E+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
					More data for this Ligand-Target Pair