BDBM50246564 CHEMBL4091748

SMILES: CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1\C=N\O

InChI Key: InChIKey=RGPJVXLCNKNMEC-NLRVBDNBSA-N

Data: 1 IC50  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 4 hits for monomerid = 50246564   

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))	BDBM50246564 (CHEMBL4091748) Show SMILES CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1\C=N\O Show InChI InChI=1S/C23H33N5O3/c1-2-3-14-28(19-22(29)25-17-20-10-6-4-7-11-20)23(30)12-8-5-9-15-27-16-13-24-21(27)18-26-31/h4,6-7,10-11,13,16,18,31H,2-3,5,8-9,12,14-15,17,19H2,1H3,(H,25,29)/b26-18+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	8.16E+5	n/a	n/a	n/a	n/a	n/a
TNO Curated by ChEMBL					Assay Description Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addi...				J Med Chem 60: 9376-9392 (2017) Article DOI: 10.1021/acs.jmedchem.7b01083 BindingDB Entry DOI: 10.7270/Q27W6FMG
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50246564 (CHEMBL4091748) Show SMILES CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1\C=N\O Show InChI InChI=1S/C23H33N5O3/c1-2-3-14-28(19-22(29)25-17-20-10-6-4-7-11-20)23(30)12-8-5-9-15-27-16-13-24-21(27)18-26-31/h4,6-7,10-11,13,16,18,31H,2-3,5,8-9,12,14-15,17,19H2,1H3,(H,25,29)/b26-18+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.29E+5	n/a	n/a	n/a	n/a	n/a
TNO Curated by ChEMBL					Assay Description Reactivation of cyclosarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substr...				J Med Chem 60: 9376-9392 (2017) Article DOI: 10.1021/acs.jmedchem.7b01083 BindingDB Entry DOI: 10.7270/Q27W6FMG
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50246564 (CHEMBL4091748) Show SMILES CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1\C=N\O Show InChI InChI=1S/C23H33N5O3/c1-2-3-14-28(19-22(29)25-17-20-10-6-4-7-11-20)23(30)12-8-5-9-15-27-16-13-24-21(27)18-26-31/h4,6-7,10-11,13,16,18,31H,2-3,5,8-9,12,14-15,17,19H2,1H3,(H,25,29)/b26-18+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.20E+6	n/a	n/a	n/a	n/a	n/a
TNO Curated by ChEMBL					Assay Description Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...				J Med Chem 60: 9376-9392 (2017) Article DOI: 10.1021/acs.jmedchem.7b01083 BindingDB Entry DOI: 10.7270/Q27W6FMG
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50246564 (CHEMBL4091748) Show SMILES CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1\C=N\O Show InChI InChI=1S/C23H33N5O3/c1-2-3-14-28(19-22(29)25-17-20-10-6-4-7-11-20)23(30)12-8-5-9-15-27-16-13-24-21(27)18-26-31/h4,6-7,10-11,13,16,18,31H,2-3,5,8-9,12,14-15,17,19H2,1H3,(H,25,29)/b26-18+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
TNO Curated by ChEMBL					Assay Description Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...				J Med Chem 60: 9376-9392 (2017) Article DOI: 10.1021/acs.jmedchem.7b01083 BindingDB Entry DOI: 10.7270/Q27W6FMG
					More data for this Ligand-Target Pair