BDBM50246559 CHEMBL4059560

SMILES: [I-].COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1

InChI Key: InChIKey=WDPCSKDJISDELW-UHFFFAOYSA-O

Data: 1 IC50  4 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 5 hits for monomerid = 50246559   

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))	BDBM50246559 (CHEMBL4059560) Show SMILES [I-].COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1 Show InChI InChI=1S/C28H35N5O4/c1-31-17-18-32(27(31)20-30-36)16-8-4-7-11-28(35)33(21-24-12-14-25(37-2)15-13-24)22-26(34)29-19-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,17-18,20H,4,7-8,11,16,19,21-22H2,1-2H3,(H,29,34)/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a
TNO Curated by ChEMBL					Assay Description Reactivation of tabun 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))	BDBM50246559 (CHEMBL4059560) Show SMILES [I-].COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1 Show InChI InChI=1S/C28H35N5O4/c1-31-17-18-32(27(31)20-30-36)16-8-4-7-11-28(35)33(21-24-12-14-25(37-2)15-13-24)22-26(34)29-19-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,17-18,20H,4,7-8,11,16,19,21-22H2,1-2H3,(H,29,34)/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5.20E+4	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))	BDBM50246559 (CHEMBL4059560) Show SMILES [I-].COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1 Show InChI InChI=1S/C28H35N5O4/c1-31-17-18-32(27(31)20-30-36)16-8-4-7-11-28(35)33(21-24-12-14-25(37-2)15-13-24)22-26(34)29-19-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,17-18,20H,4,7-8,11,16,19,21-22H2,1-2H3,(H,29,34)/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.90E+4	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))	BDBM50246559 (CHEMBL4059560) Show SMILES [I-].COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1 Show InChI InChI=1S/C28H35N5O4/c1-31-17-18-32(27(31)20-30-36)16-8-4-7-11-28(35)33(21-24-12-14-25(37-2)15-13-24)22-26(34)29-19-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,17-18,20H,4,7-8,11,16,19,21-22H2,1-2H3,(H,29,34)/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	3.54E+4	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))	BDBM50246559 (CHEMBL4059560) Show SMILES [I-].COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1 Show InChI InChI=1S/C28H35N5O4/c1-31-17-18-32(27(31)20-30-36)16-8-4-7-11-28(35)33(21-24-12-14-25(37-2)15-13-24)22-26(34)29-19-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,17-18,20H,4,7-8,11,16,19,21-22H2,1-2H3,(H,29,34)/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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