BDBM50187201 CHEMBL3824248

SMILES: O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1

InChI Key: InChIKey=WXTKBXGKRLFVQP-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50187201   

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 (Electrophorus electricus (Electric eel))	BDBM50187201 (CHEMBL3824248) Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c29-25(11-10-22-18-27-24-9-5-4-8-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,18,20,27H,10-17,19H2,(H,26,29)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	193	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of electric eel ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method				Bioorg Med Chem 24: 4324-4338 (2016) BindingDB Entry DOI: 10.7270/Q2DV1MV0
					More data for this Ligand-Target Pair
Butyrylcholinesterase (BuChE) (Equus caballus (Horse))	BDBM50187201 (CHEMBL3824248) Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c29-25(11-10-22-18-27-24-9-5-4-8-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,18,20,27H,10-17,19H2,(H,26,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of equine BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method				Bioorg Med Chem 24: 4324-4338 (2016) BindingDB Entry DOI: 10.7270/Q2DV1MV0
					More data for this Ligand-Target Pair
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM50187201 (CHEMBL3824248) Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c29-25(11-10-22-18-27-24-9-5-4-8-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,18,20,27H,10-17,19H2,(H,26,29)	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	0.890	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM50187201 (CHEMBL3824248) Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c29-25(11-10-22-18-27-24-9-5-4-8-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,18,20,27H,10-17,19H2,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human serum BCHE preincubated for 6 mins followed by addition of S-butyrylcholine iodide as substrate by Ellman's method				Bioorg Med Chem 24: 4324-4338 (2016) BindingDB Entry DOI: 10.7270/Q2DV1MV0
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50187201 (CHEMBL3824248) Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c29-25(11-10-22-18-27-24-9-5-4-8-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,18,20,27H,10-17,19H2,(H,26,29)	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	5.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...				Eur J Med Chem 145: 431-444 (2018) Article DOI: 10.1016/j.ejmech.2018.01.007 BindingDB Entry DOI: 10.7270/Q2JQ13PD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50187201 (CHEMBL3824248) Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H31N3O/c29-25(11-10-22-18-27-24-9-5-4-8-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,18,20,27H,10-17,19H2,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	273	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human erythrocyte ACHE preincubated for 6 mins followed by addition of acetylcholine iodide as substrate by Ellman's method				Bioorg Med Chem 24: 4324-4338 (2016) BindingDB Entry DOI: 10.7270/Q2DV1MV0
					More data for this Ligand-Target Pair