Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50429181'   

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)	BDBM50429181 (CHEMBL2336708) Show SMILES OCC12CC3CC(C1)CC(CC(=O)NO)(C3)C2 |TLB:7:2:5.6.8:15,10:9:5:3.7.2,1:2:5:8.9.15,1:2:5.6.8:15,THB:7:6:15:3.2.16,16:2:5:8.9.15,16:9:5:3.7.2| Show InChI InChI=1S/C13H21NO3/c15-8-13-4-9-1-10(5-13)3-12(2-9,7-13)6-11(16)14-17/h9-10,15,17H,1-8H2,(H,14,16)	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	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
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