BDBM50108574 CHEMBL3597948

SMILES: [Cl-].CCOC(=O)c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1

InChI Key: InChIKey=XHRVSJYHWFSZGN-UHFFFAOYSA-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 = 50108574   

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))	BDBM50108574 (CHEMBL3597948) Show SMILES [Cl-].CCOC(=O)c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1 Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.49E+6	n/a	n/a	n/a	n/a	n/a	n/a
Defence Research & Development Establishment (DRDE) Curated by ChEMBL					Assay Description Inhibition of human acetylcholinesterase incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry				Bioorg Med Chem 23: 4899-910 (2015) BindingDB Entry DOI: 10.7270/Q2GQ70J1
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50108574 (CHEMBL3597948) Show SMILES [Cl-].CCOC(=O)c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1 Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a
Defence Research & Development Establishment (DRDE) Curated by ChEMBL					Assay Description Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye bas...				Bioorg Med Chem 23: 4899-910 (2015) BindingDB Entry DOI: 10.7270/Q2GQ70J1
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50108574 (CHEMBL3597948) Show SMILES [Cl-].CCOC(=O)c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1 Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	4.20E+4	n/a	n/a	n/a	n/a	n/a
Defence Research & Development Establishment (DRDE) Curated by ChEMBL					Assay Description Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye ...				Bioorg Med Chem 23: 4899-910 (2015) BindingDB Entry DOI: 10.7270/Q2GQ70J1
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50108574 (CHEMBL3597948) Show SMILES [Cl-].CCOC(=O)c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1 Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	1.47E+4	n/a	n/a	n/a	n/a	n/a
Defence Research & Development Establishment (DRDE) Curated by ChEMBL					Assay Description Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DT...				Bioorg Med Chem 23: 4899-910 (2015) BindingDB Entry DOI: 10.7270/Q2GQ70J1
					More data for this Ligand-Target Pair