BDBM50360400 CHEMBL1933871

SMILES: COc1cc(\C=C(/C#N)c2nc3ccccc3[nH]2)cc(Cl)c1O

InChI Key: InChIKey=GHHOYYXAWAZILT-IZZDOVSWSA-N

Data: 2 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 2 hits for monomerid = 50360400   

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
Antrax lethal toxin (Bacillus anthracis)	BDBM50360400 (CHEMBL1933871) Show SMILES COc1cc(\C=C(/C#N)c2nc3ccccc3[nH]2)cc(Cl)c1O Show InChI InChI=1S/C17H12ClN3O2/c1-23-15-8-10(7-12(18)16(15)22)6-11(9-19)17-20-13-4-2-3-5-14(13)21-17/h2-8,22H,1H3,(H,20,21)/b11-6+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Microbiotix, Inc. Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay				Bioorg Med Chem 19: 7338-48 (2011) Article DOI: 10.1016/j.bmc.2011.10.062 BindingDB Entry DOI: 10.7270/Q2FF3SS3
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50360400 (CHEMBL1933871) Show SMILES COc1cc(\C=C(/C#N)c2nc3ccccc3[nH]2)cc(Cl)c1O Show InChI InChI=1S/C17H12ClN3O2/c1-23-15-8-10(7-12(18)16(15)22)6-11(9-19)17-20-13-4-2-3-5-14(13)21-17/h2-8,22H,1H3,(H,20,21)/b11-6+	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	5.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Microbiotix, Inc. Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay				Bioorg Med Chem 19: 7338-48 (2011) Article DOI: 10.1016/j.bmc.2011.10.062 BindingDB Entry DOI: 10.7270/Q2FF3SS3
					More data for this Ligand-Target Pair