BDBM50447154 CHEMBL3112886

SMILES: Cc1cccc(NC(c2ccc3ccc(C)nc3c2O)c2ccccc2[N+]([O-])=O)n1

InChI Key: InChIKey=HCXGCAWPVBLUSN-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 = 50447154   

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)	BDBM50447154 (CHEMBL3112886) Show SMILES Cc1cccc(NC(c2ccc3ccc(C)nc3c2O)c2ccccc2[N+]([O-])=O)n1 Show InChI InChI=1S/C23H20N4O3/c1-14-6-5-9-20(24-14)26-22(17-7-3-4-8-19(17)27(29)30)18-13-12-16-11-10-15(2)25-21(16)23(18)28/h3-13,22,28H,1-2H3,(H,24,26)	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	1.07E+4	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