BDBM50447126 CHEMBL3112910

SMILES: COc1ccc(cc1)C(Nc1ccccn1)c1ccc2ccc(C)nc2c1O

InChI Key: InChIKey=AHNAFZFKKQYFAI-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 = 50447126   

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)	BDBM50447126 (CHEMBL3112910) Show SMILES COc1ccc(cc1)C(Nc1ccccn1)c1ccc2ccc(C)nc2c1O Show InChI InChI=1S/C23H21N3O2/c1-15-6-7-17-10-13-19(23(27)22(17)25-15)21(26-20-5-3-4-14-24-20)16-8-11-18(28-2)12-9-16/h3-14,21,27H,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	1.90E+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