BDBM50005566 CHEMBL139018::CHEMBL3234588

SMILES: O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O

InChI Key: InChIKey=WBLSVMZKFSZDDW-MFKUBSTISA-N

Data: 2 IC50  4 Kd

PDB links: 3 PDB IDs match this monomer.

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 = 50005566   

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))	BDBM50005566 (CHEMBL139018 | CHEMBL3234588) Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	3.10E+4	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg Curated by ChEMBL					Assay Description Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method				Eur J Med Chem 78: 455-67 (2014) Article DOI: 10.1016/j.ejmech.2014.03.044 BindingDB Entry DOI: 10.7270/Q2RJ4M0X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005566 (CHEMBL139018 | CHEMBL3234588) Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	7.10E+3	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg Curated by ChEMBL					Assay Description Reactivation of tabun-inhibited recombinant human AChE measured up to 10 mins by Ellman's method				Eur J Med Chem 78: 455-67 (2014) Article DOI: 10.1016/j.ejmech.2014.03.044 BindingDB Entry DOI: 10.7270/Q2RJ4M0X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005566 (CHEMBL139018 | CHEMBL3234588) Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Grenoble Alpes Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE by spectrophotometry based Ellman's assay				J Med Chem 61: 7630-7639 (2018) Article DOI: 10.1021/acs.jmedchem.8b00592 BindingDB Entry DOI: 10.7270/Q2RF5XM2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005566 (CHEMBL139018 | CHEMBL3234588) Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE by Ellman's method				Eur J Med Chem 78: 455-67 (2014) Article DOI: 10.1016/j.ejmech.2014.03.044 BindingDB Entry DOI: 10.7270/Q2RJ4M0X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005566 (CHEMBL139018 | CHEMBL3234588) Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a
Universit£ Grenoble Alpes Curated by ChEMBL					Assay Description Reactivation of NIMP-inhibited human recombinant AChE assessed as dissociation constant of inhibited enzyme-compound complex incubated for 1 to 10 mi...				J Med Chem 61: 7630-7639 (2018) Article DOI: 10.1021/acs.jmedchem.8b00592 BindingDB Entry DOI: 10.7270/Q2RF5XM2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005566 (CHEMBL139018 | CHEMBL3234588) Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a
Universit£ de Strasbourg Curated by ChEMBL					Assay Description Reactivation of paraoxon-inhibited recombinant human AChE measured up to 10 mins by Ellman's method				Eur J Med Chem 78: 455-67 (2014) Article DOI: 10.1016/j.ejmech.2014.03.044 BindingDB Entry DOI: 10.7270/Q2RJ4M0X
					More data for this Ligand-Target Pair