BDBM50013120 CHEMBL3261992

SMILES: [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)\C=N\O)c3)cc2)c1

InChI Key: InChIKey=CLMJAFNZBMMBLT-UHFFFAOYSA-N

Data: 1 IC50  2 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 3 hits for monomerid = 50013120   

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))	BDBM50013120 (CHEMBL3261992) Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)\C=N\O)c3)cc2)c1 Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-3-1-9-27(15-19)13-17-5-7-18(8-6-17)14-28-10-2-4-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.10E+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 hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman m...				Bioorg Med Chem 22: 2684-91 (2014) Article DOI: 10.1016/j.bmc.2014.03.023 BindingDB Entry DOI: 10.7270/Q2BC413S
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50013120 (CHEMBL3261992) Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)\C=N\O)c3)cc2)c1 Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-3-1-9-27(15-19)13-17-5-7-18(8-6-17)14-28-10-2-4-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.75E+4	n/a	n/a	n/a	n/a	n/a
Defence Research & Development Establishment (DRDE) Curated by ChEMBL					Assay Description Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up ...				Bioorg Med Chem 22: 2684-91 (2014) Article DOI: 10.1016/j.bmc.2014.03.023 BindingDB Entry DOI: 10.7270/Q2BC413S
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50013120 (CHEMBL3261992) Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)\C=N\O)c3)cc2)c1 Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-3-1-9-27(15-19)13-17-5-7-18(8-6-17)14-28-10-2-4-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	8.55E+3	n/a	n/a	n/a	n/a	n/a
Defence Research & Development Establishment (DRDE) Curated by ChEMBL					Assay Description Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured ...				Bioorg Med Chem 22: 2684-91 (2014) Article DOI: 10.1016/j.bmc.2014.03.023 BindingDB Entry DOI: 10.7270/Q2BC413S
					More data for this Ligand-Target Pair