BDBM50361459 CHEMBL1938454

SMILES: O=C(CN1CCCCC1)NN1c2ccccc2Sc2ccccc12

InChI Key: InChIKey=ALVVXSSFOOYRDP-UHFFFAOYSA-N

Data: 2 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

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 = 50361459   

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
Butyrylcholinesterase (BuChE) (Equus caballus (Horse))	BDBM50361459 (CHEMBL1938454) Show SMILES O=C(CN1CCCCC1)NN1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C19H21N3OS/c23-19(14-21-12-6-1-7-13-21)20-22-15-8-2-4-10-17(15)24-18-11-5-3-9-16(18)22/h2-5,8-11H,1,6-7,12-14H2,(H,20,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of BuChE in horse serum using butyrylthiocholine as substrate by Ellman method				Eur J Med Chem 46: 2224-35 (2011) Article DOI: 10.1016/j.ejmech.2011.03.003 BindingDB Entry DOI: 10.7270/Q2X34XWC
					More data for this Ligand-Target Pair
FI18190p1 (Drosophila melanogaster)	BDBM50361459 (CHEMBL1938454) Show SMILES O=C(CN1CCCCC1)NN1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C19H21N3OS/c23-19(14-21-12-6-1-7-13-21)20-22-15-8-2-4-10-17(15)24-18-11-5-3-9-16(18)22/h2-5,8-11H,1,6-7,12-14H2,(H,20,23)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	7.10E+4	n/a	n/a	n/a	n/a	n/a
Biological Research Center Curated by ChEMBL					Assay Description Binding affinity to drosophila NCS1 expressed in Escherichia coli BL21 (DE3) by fluorescence emission assay				J Med Chem 61: 5910-5921 (2018) Article DOI: 10.1021/acs.jmedchem.8b00088 BindingDB Entry DOI: 10.7270/Q2WS8WSQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Bos taurus (bovine))	BDBM50361459 (CHEMBL1938454) Show SMILES O=C(CN1CCCCC1)NN1c2ccccc2Sc2ccccc12 Show InChI InChI=1S/C19H21N3OS/c23-19(14-21-12-6-1-7-13-21)20-22-15-8-2-4-10-17(15)24-18-11-5-3-9-16(18)22/h2-5,8-11H,1,6-7,12-14H2,(H,20,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica Curated by ChEMBL					Assay Description Inhibition of AChE in bovine erythrocytes using acetylthiocholine as substrate by Ellman method				Eur J Med Chem 46: 2224-35 (2011) Article DOI: 10.1016/j.ejmech.2011.03.003 BindingDB Entry DOI: 10.7270/Q2X34XWC
					More data for this Ligand-Target Pair