Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50339144'   

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)	BDBM50339144 (CHEMBL1688560 | rac-7-((2-fluorophenyl)(pyridin-3-...) Show SMILES Oc1c(ccc2cccnc12)C(Nc1cccnc1)c1ccccc1F Show InChI InChI=1S/C21H16FN3O/c22-18-8-2-1-7-16(18)20(25-15-6-4-11-23-13-15)17-10-9-14-5-3-12-24-19(14)21(17)26/h1-13,20,25-26H	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
U.S. Army Medical Research Institute of Infectious Diseases Curated by ChEMBL					Assay Description Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A (1 to 425) light chain after 5 mins by HPLC-based assay				Antimicrob Agents Chemother 53: 3478-86 (2009) Article DOI: 10.1128/AAC.00141-09 BindingDB Entry DOI: 10.7270/Q2N29X7X
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50339144 (CHEMBL1688560 | rac-7-((2-fluorophenyl)(pyridin-3-...) Show SMILES Oc1c(ccc2cccnc12)C(Nc1cccnc1)c1ccccc1F Show InChI InChI=1S/C21H16FN3O/c22-18-8-2-1-7-16(18)20(25-15-6-4-11-23-13-15)17-10-9-14-5-3-12-24-19(14)21(17)26/h1-13,20,25-26H	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
U.S. Army Medical Research Institute of Infectious Diseases Curated by ChEMBL					Assay Description Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) ...				Bioorg Med Chem Lett 27: 675-678 (2017) Article DOI: 10.1016/j.bmcl.2016.11.019 BindingDB Entry DOI: 10.7270/Q2NP26PM
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50339144 (CHEMBL1688560 | rac-7-((2-fluorophenyl)(pyridin-3-...) Show SMILES Oc1c(ccc2cccnc12)C(Nc1cccnc1)c1ccccc1F Show InChI InChI=1S/C21H16FN3O/c22-18-8-2-1-7-16(18)20(25-15-6-4-11-23-13-15)17-10-9-14-5-3-12-24-19(14)21(17)26/h1-13,20,25-26H	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
U.S. Army Medical Research Institute of Infectious Diseases Curated by ChEMBL					Assay Description Inhibition of protease activity of recombinant full-length Clostridium botulinum BoNT/A light chain after 5 mins by HPLC-based assay				Antimicrob Agents Chemother 53: 3478-86 (2009) Article DOI: 10.1128/AAC.00141-09 BindingDB Entry DOI: 10.7270/Q2N29X7X
					More data for this Ligand-Target Pair