Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50384951'   

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
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384951 (CHEMBL2037387) Show SMILES Clc1ccc2c(NCCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1 Show InChI InChI=1S/C44H44Cl2N6S/c45-35-13-15-37-39(19-25-51-41(37)27-35)49-23-3-1-21-47-29-31-5-9-33(10-6-31)43-17-18-44(53-43)34-11-7-32(8-12-34)30-48-22-2-4-24-50-40-20-26-52-42-28-36(46)14-16-38(40)42/h5-20,25-28,47-48H,1-4,21-24,29-30H2,(H,49,51)(H,50,52)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	535	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis				Eur J Med Chem 53: 374-9 (2012) Article DOI: 10.1016/j.ejmech.2012.03.043 BindingDB Entry DOI: 10.7270/Q2TB17ZB
					More data for this Ligand-Target Pair