Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50013657'   

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)	BDBM50013657 (CHEMBL3264498) 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)N(C)C)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C42H63ClN4O4/c1-26(10-8-18-44-19-9-20-45-36-16-21-46-37-24-30(43)11-12-32(36)37)33-13-14-34-40-35(25-39(42(33,34)5)51-28(3)49)41(4)17-15-31(47(6)7)22-29(41)23-38(40)50-27(2)48/h11-12,16,21,24,26,29,31,33-35,38-40,44H,8-10,13-15,17-20,22-23,25H2,1-7H3,(H,45,46)/t26-,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 Similars	Article PubMed	n/a	n/a	1.34E+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
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