BDBM50445596 CHEMBL3103447

SMILES: COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl

InChI Key: InChIKey=FLMVDWVXPOTTFQ-UHFFFAOYSA-N

Data: 1 KI  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 2 hits for monomerid = 50445596   

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)	BDBM50445596 (CHEMBL3103447) Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H17Cl2FN2O4/c1-27-16-9-12(21)3-5-15(16)22-17(24)6-10(7-18(25)23-26)13-4-2-11(19)8-14(13)20/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.00E+3	n/a	n/a	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 light chain (1 to 425 amino acids) by LC-MS analysis				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445596 (CHEMBL3103447) Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H17Cl2FN2O4/c1-27-16-9-12(21)3-5-15(16)22-17(24)6-10(7-18(25)23-26)13-4-2-11(19)8-14(13)20/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+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 light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair