Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50384441'   

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)	BDBM50384441 (CHEMBL2035503) Show SMILES Clc1ccc2c(NCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1 |t:35,64| Show InChI InChI=1S/C50H44Cl2N12O4/c51-35-5-7-39-41(9-11-53-43(39)27-35)55-13-19-61-47(65)33-21-31(45-57-15-16-58-45)23-37(25-33)63-49(67)29-1-2-30(4-3-29)50(68)64-38-24-32(46-59-17-18-60-46)22-34(26-38)48(66)62-20-14-56-42-10-12-54-44-28-36(52)6-8-40(42)44/h1-12,21-28H,13-20H2,(H,53,55)(H,54,56)(H,57,58)(H,59,60)(H,61,65)(H,62,66)(H,63,67)(H,64,68)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.12E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...				ACS Med Chem Lett 1: 301-305 (2010) Article DOI: 10.1021/ml100056v BindingDB Entry DOI: 10.7270/Q2G73FRR
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