BDBM50024892 CHEMBL3335049

SMILES: COc1cccc(CN2CCN(CCCOc3ccc4c5CCCCc5c(=O)oc4c3)CC2)c1

InChI Key: InChIKey=JPCDBTHAWPVJLV-UHFFFAOYSA-N

Data: 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 2 hits for monomerid = 50024892   

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))	BDBM50024892 (CHEMBL3335049) Show SMILES COc1cccc(CN2CCN(CCCOc3ccc4c5CCCCc5c(=O)oc4c3)CC2)c1 Show InChI InChI=1S/C28H34N2O4/c1-32-22-7-4-6-21(18-22)20-30-15-13-29(14-16-30)12-5-17-33-23-10-11-25-24-8-2-3-9-26(24)28(31)34-27(25)19-23/h4,6-7,10-11,18-19H,2-3,5,8-9,12-17,20H2,1H3	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	6.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Eastern Mediterranean University Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method				Bioorg Med Chem 22: 5141-54 (2014) Article DOI: 10.1016/j.bmc.2014.08.016 BindingDB Entry DOI: 10.7270/Q2WH2RKB
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50024892 (CHEMBL3335049) Show SMILES COc1cccc(CN2CCN(CCCOc3ccc4c5CCCCc5c(=O)oc4c3)CC2)c1 Show InChI InChI=1S/C28H34N2O4/c1-32-22-7-4-6-21(18-22)20-30-15-13-29(14-16-30)12-5-17-33-23-10-11-25-24-8-2-3-9-26(24)28(31)34-27(25)19-23/h4,6-7,10-11,18-19H,2-3,5,8-9,12-17,20H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
Eastern Mediterranean University Curated by ChEMBL					Assay Description Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method				Bioorg Med Chem 22: 5141-54 (2014) Article DOI: 10.1016/j.bmc.2014.08.016 BindingDB Entry DOI: 10.7270/Q2WH2RKB
					More data for this Ligand-Target Pair