BDBM50429171 CHEMBL2336714

SMILES: ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Cl)cc1

InChI Key: InChIKey=ONPVMOALGKWBBR-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 = 50429171   

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)	BDBM50429171 (CHEMBL2336714) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Cl)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C18H22ClNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	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 Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429171 (CHEMBL2336714) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Cl)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C18H22ClNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	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 Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair