Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50013668'   

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)	BDBM50013668 (CHEMBL3264171) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C42H60ClN3O6/c1-25(9-7-17-44-18-8-19-45-36-15-20-46-37-23-30(43)10-11-32(36)37)33-12-13-34-40-35(24-39(42(33,34)6)52-28(4)49)41(5)16-14-31(50-26(2)47)21-29(41)22-38(40)51-27(3)48/h10-11,15,20,23,25,29,31,33-35,38-40,44H,7-9,12-14,16-19,21-22,24H2,1-6H3,(H,45,46)/t25-,29+,31-,33-,34+,35+,38-,39+,40+,41+,42-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013668 (CHEMBL3264171) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C42H60ClN3O6/c1-25(9-7-17-44-18-8-19-45-36-15-20-46-37-23-30(43)10-11-32(36)37)33-12-13-34-40-35(24-39(42(33,34)6)52-28(4)49)41(5)16-14-31(50-26(2)47)21-29(41)22-38(40)51-27(3)48/h10-11,15,20,23,25,29,31,33-35,38-40,44H,7-9,12-14,16-19,21-22,24H2,1-6H3,(H,45,46)/t25-,29+,31-,33-,34+,35+,38-,39+,40+,41+,42-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.28E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair