Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50067697'   

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)	BDBM50067697 (7-chloro-N-(3-(3-(7-chloroquinolin-4-ylamino)propy...) Show SMILES Clc1ccc2c(NCCCNCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1 Show InChI InChI=1S/C24H25Cl2N5/c25-17-3-5-19-21(7-13-30-23(19)15-17)28-11-1-9-27-10-2-12-29-22-8-14-31-24-16-18(26)4-6-20(22)24/h3-8,13-16,27H,1-2,9-12H2,(H,28,30)(H,29,31)	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	26	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain				J Med Chem 56: 5860-71 (2014) Article DOI: 10.1021/jm4006077 BindingDB Entry DOI: 10.7270/Q2QF8V8K
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50067697 (7-chloro-N-(3-(3-(7-chloroquinolin-4-ylamino)propy...) Show SMILES Clc1ccc2c(NCCCNCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1 Show InChI InChI=1S/C24H25Cl2N5/c25-17-3-5-19-21(7-13-30-23(19)15-17)28-11-1-9-27-10-2-12-29-22-8-14-31-24-16-18(26)4-6-20(22)24/h3-8,13-16,27H,1-2,9-12H2,(H,28,30)(H,29,31)	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	1.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute at Frederick Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay				Bioorg Med Chem Lett 19: 5811-3 (2009) Article DOI: 10.1016/j.bmcl.2009.01.111 BindingDB Entry DOI: 10.7270/Q2988720
					More data for this Ligand-Target Pair