BDBM50447113 CHEMBL3112923

SMILES: Cc1cc(Cl)ccc1NC(c1cccnc1)c1ccc2cccnc2c1O

InChI Key: InChIKey=XFPJCYOPVIHOJB-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 = 50447113   

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)	BDBM50447113 (CHEMBL3112923) Show SMILES Cc1cc(Cl)ccc1NC(c1cccnc1)c1ccc2cccnc2c1O Show InChI InChI=1S/C22H18ClN3O/c1-14-12-17(23)7-9-19(14)26-20(16-5-2-10-24-13-16)18-8-6-15-4-3-11-25-21(15)22(18)27/h2-13,20,26-27H,1H3	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	2.30E+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