BDBM50029921 5,6-Dimethoxy-2-[1-(2-nitro-benzyl)-piperidin-4-ylmethyl]-indan-1-one::CHEMBL145361

SMILES: COc1cc2CC(CC3CCN(Cc4ccccc4[N+]([O-])=O)CC3)C(=O)c2cc1OC

InChI Key: InChIKey=MJYITRIIINQALM-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 = 50029921   

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))	BDBM50029921 (5,6-Dimethoxy-2-[1-(2-nitro-benzyl)-piperidin-4-yl...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4[N+]([O-])=O)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H28N2O5/c1-30-22-13-18-12-19(24(27)20(18)14-23(22)31-2)11-16-7-9-25(10-8-16)15-17-5-3-4-6-21(17)26(28)29/h3-6,13-14,16,19H,7-12,15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Acetylcholinesterase activity in mouse brain homogenate				Bioorg Med Chem Lett 2: 871-876 (1992) Article DOI: 10.1016/S0960-894X(00)80547-8 BindingDB Entry DOI: 10.7270/Q21R6QDV
					More data for this Ligand-Target Pair
Acetylcholinesterase (Mus musculus (mouse))	BDBM50029921 (5,6-Dimethoxy-2-[1-(2-nitro-benzyl)-piperidin-4-yl...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4[N+]([O-])=O)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H28N2O5/c1-30-22-13-18-12-19(24(27)20(18)14-23(22)31-2)11-16-7-9-25(10-8-16)15-17-5-3-4-6-21(17)26(28)29/h3-6,13-14,16,19H,7-12,15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Inhibitory activity against acetylcholinesterase				J Med Chem 38: 4821-9 (1996) BindingDB Entry DOI: 10.7270/Q2QC045T
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50029921 (5,6-Dimethoxy-2-[1-(2-nitro-benzyl)-piperidin-4-yl...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4[N+]([O-])=O)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H28N2O5/c1-30-22-13-18-12-19(24(27)20(18)14-23(22)31-2)11-16-7-9-25(10-8-16)15-17-5-3-4-6-21(17)26(28)29/h3-6,13-14,16,19H,7-12,15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to...				Eur J Med Chem 123: 282-297 (2016) Article DOI: 10.1016/j.ejmech.2016.07.052 BindingDB Entry DOI: 10.7270/Q2ZW1NW5
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM50029921 (5,6-Dimethoxy-2-[1-(2-nitro-benzyl)-piperidin-4-yl...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4[N+]([O-])=O)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H28N2O5/c1-30-22-13-18-12-19(24(27)20(18)14-23(22)31-2)11-16-7-9-25(10-8-16)15-17-5-3-4-6-21(17)26(28)29/h3-6,13-14,16,19H,7-12,15H2,1-2H3	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	9.12E+4	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to ...				Eur J Med Chem 123: 282-297 (2016) Article DOI: 10.1016/j.ejmech.2016.07.052 BindingDB Entry DOI: 10.7270/Q2ZW1NW5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50029921 (5,6-Dimethoxy-2-[1-(2-nitro-benzyl)-piperidin-4-yl...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4[N+]([O-])=O)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H28N2O5/c1-30-22-13-18-12-19(24(27)20(18)14-23(22)31-2)11-16-7-9-25(10-8-16)15-17-5-3-4-6-21(17)26(28)29/h3-6,13-14,16,19H,7-12,15H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	106	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 using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 m...				Eur J Med Chem 123: 282-297 (2016) Article DOI: 10.1016/j.ejmech.2016.07.052 BindingDB Entry DOI: 10.7270/Q2ZW1NW5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50029921 (5,6-Dimethoxy-2-[1-(2-nitro-benzyl)-piperidin-4-yl...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4[N+]([O-])=O)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H28N2O5/c1-30-22-13-18-12-19(24(27)20(18)14-23(22)31-2)11-16-7-9-25(10-8-16)15-17-5-3-4-6-21(17)26(28)29/h3-6,13-14,16,19H,7-12,15H2,1-2H3	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	3.11E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up ...				Eur J Med Chem 123: 282-297 (2016) Article DOI: 10.1016/j.ejmech.2016.07.052 BindingDB Entry DOI: 10.7270/Q2ZW1NW5
					More data for this Ligand-Target Pair