BDBM50048521 CHEMBL3309329

SMILES: ONCC12CC3CC(CC(C3)C1)C2

InChI Key: InChIKey=YDLXBNKWSSFETC-UHFFFAOYSA-N

Data: 1 KI  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 3 hits for monomerid = 50048521   

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)	BDBM50048521 (CHEMBL3309329) Show SMILES ONCC12CC3CC(CC(C3)C1)C2 |TLB:2:3:6:10.8.9,THB:8:7:4:10.9.11,8:9:6.7.12:4,11:9:6:12.3.4,11:3:6:10.8.9| Show InChI InChI=1S/C11H19NO/c13-12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,12-13H,1-7H2	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	460	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 neurotoxin serotype A light chain				Bioorg Med Chem 22: 3971-81 (2014) Article DOI: 10.1016/j.bmc.2014.06.004 BindingDB Entry DOI: 10.7270/Q20P11P8
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50048521 (CHEMBL3309329) Show SMILES ONCC12CC3CC(CC(C3)C1)C2 |TLB:2:3:6:10.8.9,THB:8:7:4:10.9.11,8:9:6.7.12:4,11:9:6:12.3.4,11:3:6:10.8.9| Show InChI InChI=1S/C11H19NO/c13-12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,12-13H,1-7H2	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	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as reduction in initial rates of BoNT/A LC act...				Bioorg Med Chem 22: 3971-81 (2014) Article DOI: 10.1016/j.bmc.2014.06.004 BindingDB Entry DOI: 10.7270/Q20P11P8
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50048521 (CHEMBL3309329) Show SMILES ONCC12CC3CC(CC(C3)C1)C2 |TLB:2:3:6:10.8.9,THB:8:7:4:10.9.11,8:9:6.7.12:4,11:9:6:12.3.4,11:3:6:10.8.9| Show InChI InChI=1S/C11H19NO/c13-12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,12-13H,1-7H2	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	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as reduction in benzoquinone-mediated BoNT/A i...				Bioorg Med Chem 22: 3971-81 (2014) Article DOI: 10.1016/j.bmc.2014.06.004 BindingDB Entry DOI: 10.7270/Q20P11P8
					More data for this Ligand-Target Pair