BDBM50447131 CHEMBL3112906

SMILES: CN(C)c1ccc(cc1)C(Nc1cc(C)ccn1)c1ccc2ccc(C)nc2c1O

InChI Key: InChIKey=QYAJBOGTVUKEEW-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 = 50447131   

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)	BDBM50447131 (CHEMBL3112906) Show SMILES CN(C)c1ccc(cc1)C(Nc1cc(C)ccn1)c1ccc2ccc(C)nc2c1O Show InChI InChI=1S/C25H26N4O/c1-16-13-14-26-22(15-16)28-23(18-7-10-20(11-8-18)29(3)4)21-12-9-19-6-5-17(2)27-24(19)25(21)30/h5-15,23,30H,1-4H3,(H,26,28)	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	2.50E+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