BDBM50044549 CHEMBL3314093

SMILES: COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC

InChI Key: InChIKey=CYNQBOTZAQCFGD-RRHRGVEJSA-N

Data: 3 Kd

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 = 50044549   

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 (Homo sapiens (Human))	BDBM50044549 (CHEMBL3314093) Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC |r| Show InChI InChI=1S/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a
Institut de Chimie des Substances Naturelles Curated by ChEMBL					Assay Description Binding affinity to acetylcholine esterase (unknown origin)				Bioorg Med Chem 22: 4474-89 (2014) Article DOI: 10.1016/j.bmc.2014.04.019 BindingDB Entry DOI: 10.7270/Q29K4CW0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50044549 (CHEMBL3314093) Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC |r| Show InChI InChI=1S/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.0330	n/a	n/a	n/a	n/a	n/a
University of Groningen Curated by ChEMBL					Assay Description Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis				J Med Chem 61: 9395-9409 (2018) Article DOI: 10.1021/acs.jmedchem.8b00266 BindingDB Entry DOI: 10.7270/Q2765J0C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50044549 (CHEMBL3314093) Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC |r| Show InChI InChI=1S/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.0330	n/a	n/a	n/a	n/a	n/a
University of Groningen Curated by ChEMBL					Assay Description Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis				J Med Chem 61: 9395-9409 (2018) Article DOI: 10.1021/acs.jmedchem.8b00266 BindingDB Entry DOI: 10.7270/Q2765J0C
					More data for this Ligand-Target Pair