BDBM50246979 CHEMBL4105611

SMILES: COCCN(CC1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1

InChI Key: InChIKey=NIHBOOKOQZGYSF-UHFFFAOYSA-N

Data: 5 IC50

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 5 hits for monomerid = 50246979   

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
Acetylcholinesterase (Mus musculus (mouse))	BDBM50246979 (CHEMBL4105611) Show SMILES COCCN(CC1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by E...				J Med Chem 61: 119-139 (2018) Article DOI: 10.1021/acs.jmedchem.7b01086 BindingDB Entry DOI: 10.7270/Q2S75JRJ
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM50246979 (CHEMBL4105611) Show SMILES COCCN(CC1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...				J Med Chem 61: 119-139 (2018) Article DOI: 10.1021/acs.jmedchem.7b01086 BindingDB Entry DOI: 10.7270/Q2S75JRJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50246979 (CHEMBL4105611) Show SMILES COCCN(CC1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human BChE using butyrylthiocholine as substrate measured after 300 secs by Ellman's method				J Med Chem 62: 9116-9140 (2019) Article DOI: 10.1021/acs.jmedchem.9b01012
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Mus musculus (mouse))	BDBM50246979 (CHEMBL4105611) Show SMILES COCCN(CC1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University W£rzburg Curated by ChEMBL					Assay Description Inhibition of mouse AChE using acetylthiocholine as substrate measured after 300 secs by Ellman's method				J Med Chem 62: 9116-9140 (2019) Article DOI: 10.1021/acs.jmedchem.9b01012
					More data for this Ligand-Target Pair
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50246979 (CHEMBL4105611) Show SMILES COCCN(CC1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Boston Curated by ChEMBL					Assay Description Inhibition of human recombinant BChE pre-incubated for 300 secs before substrate addition by Ellman's method				Bioorg Med Chem Lett 29: 2042-2050 (2019) Article DOI: 10.1016/j.bmcl.2019.06.041
					More data for this Ligand-Target Pair				3D Structure (crystal)