BDBM50429172 CHEMBL2336713

SMILES: COc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2

InChI Key: InChIKey=PAOMPJTZWNBUGT-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 = 50429172   

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)	BDBM50429172 (CHEMBL2336713) Show SMILES COc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:15:14:11:22.9.8,5:8:11:20.14.13,THB:9:10:13:22.8.21,9:8:11.10.20:13,21:8:11:20.14.13,21:14:11:22.9.8| Show InChI InChI=1S/C19H25NO3/c1-23-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,12-19)11-17(21)20-22/h2-5,13-14,22H,6-12H2,1H3,(H,20,21)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	130	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)	BDBM50429172 (CHEMBL2336713) Show SMILES COc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:15:14:11:22.9.8,5:8:11:20.14.13,THB:9:10:13:22.8.21,9:8:11.10.20:13,21:8:11:20.14.13,21:14:11:22.9.8| Show InChI InChI=1S/C19H25NO3/c1-23-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,12-19)11-17(21)20-22/h2-5,13-14,22H,6-12H2,1H3,(H,20,21)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	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