Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50013667'   

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)	BDBM50013667 (CHEMBL450398) 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)CCCNCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C41H58ClN3O6/c1-24(8-7-16-43-18-19-45-35-14-17-44-36-22-29(42)9-10-31(35)36)32-11-12-33-39-34(23-38(41(32,33)6)51-27(4)48)40(5)15-13-30(49-25(2)46)20-28(40)21-37(39)50-26(3)47/h9-10,14,17,22,24,28,30,32-34,37-39,43H,7-8,11-13,15-16,18-21,23H2,1-6H3,(H,44,45)/t24-,28+,30-,32-,33+,34+,37-,38+,39+,40+,41-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.99E+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)	BDBM50013667 (CHEMBL450398) 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)CCCNCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C41H58ClN3O6/c1-24(8-7-16-43-18-19-45-35-14-17-44-36-22-29(42)9-10-31(35)36)32-11-12-33-39-34(23-38(41(32,33)6)51-27(4)48)40(5)15-13-30(49-25(2)46)20-28(40)21-37(39)50-26(3)47/h9-10,14,17,22,24,28,30,32-34,37-39,43H,7-8,11-13,15-16,18-21,23H2,1-6H3,(H,44,45)/t24-,28+,30-,32-,33+,34+,37-,38+,39+,40+,41-/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	3.80E+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