BDBM50384952 CHEMBL2037388

SMILES: Clc1ccc2c(NCCCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1

InChI Key: InChIKey=AQGPGQQOQJXOHE-UHFFFAOYSA-N

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50384952   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384952 (CHEMBL2037388) Show SMILES Clc1ccc2c(NCCCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1 Show InChI InChI=1S/C46H48Cl2N6S/c47-37-15-17-39-41(21-27-53-43(39)29-37)51-25-5-1-3-23-49-31-33-7-11-35(12-8-33)45-19-20-46(55-45)36-13-9-34(10-14-36)32-50-24-4-2-6-26-52-42-22-28-54-44-30-38(48)16-18-40(42)44/h7-22,27-30,49-50H,1-6,23-26,31-32H2,(H,51,53)(H,52,54)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	889	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis				Eur J Med Chem 53: 374-9 (2012) Article DOI: 10.1016/j.ejmech.2012.03.043 BindingDB Entry DOI: 10.7270/Q2TB17ZB
					More data for this Ligand-Target Pair