BDBM50447129 CHEMBL589706::SJ000129322

SMILES: Cc1ccnc(NC(c2ccc(cc2)[N+]([O-])=O)c2ccc3cccnc3c2O)c1

InChI Key: InChIKey=WRUZNTSXJKBYPR-UHFFFAOYSA-N

Data: 1 IC50

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 = 50447129   

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)	BDBM50447129 (CHEMBL589706 | SJ000129322) Show SMILES Cc1ccnc(NC(c2ccc(cc2)[N+]([O-])=O)c2ccc3cccnc3c2O)c1 Show InChI InChI=1S/C22H18N4O3/c1-14-10-12-23-19(13-14)25-20(16-4-7-17(8-5-16)26(28)29)18-9-6-15-3-2-11-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair