Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50013675'   

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)	BDBM50013675 (CHEMBL3259867) 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)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C58H82Cl2N6O4/c1-38(15-14-27-61-26-10-6-7-12-29-63-50-23-31-65-52-35-42(59)16-18-45(50)52)47-20-21-48-56-49(37-55(58(47,48)5)70-40(3)68)57(4)25-22-44(33-41(57)34-54(56)69-39(2)67)62-28-11-8-9-13-30-64-51-24-32-66-53-36-43(60)17-19-46(51)53/h16-19,23-24,31-32,35-36,38,41,44,47-49,54-56,61-62H,6-15,20-22,25-30,33-34,37H2,1-5H3,(H,63,65)(H,64,66)/t38-,41+,44+,47-,48+,49+,54-,55+,56+,57+,58-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	389	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
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