Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A2 [1-425]' and Ligand = 'BDBM23299'   

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 A2 [1-425] (Clostridium botulinum)	BDBM23299 (4-amino-7-chloroquinoline (ACQ)-based compound, 4 ...) Show SMILES Clc1ccc2c(NCCCN(CCCNc3ccnc4cc(Cl)ccc34)CCCNc3ccnc4cc(Cl)ccc34)ccnc2c1 Show InChI InChI=1S/C36H36Cl3N7/c37-25-4-7-28-31(10-16-43-34(28)22-25)40-13-1-19-46(20-2-14-41-32-11-17-44-35-23-26(38)5-8-29(32)35)21-3-15-42-33-12-18-45-36-24-27(39)6-9-30(33)36/h4-12,16-18,22-24H,1-3,13-15,19-21H2,(H,40,43)(H,41,44)(H,42,45)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	7.3	22
National Cancer Institute at Frederick					Assay Description Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...				J Med Chem 50: 2127-36 (2007) Article DOI: 10.1021/jm061446e BindingDB Entry DOI: 10.7270/Q2VQ3105
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