BDBM50004658 2-{5-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethylamino]-2,4-dinitro-phenylamino}-benzonitrile::CHEMBL106082

SMILES: CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1

InChI Key: InChIKey=MVJGXHDGHVCSQW-UHFFFAOYSA-N

Data: 4 IC50

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 = 50004658   

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))	BDBM50004658 (2-{5-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsul...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C23H24N6O5S/c1-27(2)14-17-7-8-18(34-17)15-35-10-9-25-20-11-21(23(29(32)33)12-22(20)28(30)31)26-19-6-4-3-5-16(19)13-24/h3-8,11-12,25-26H,9-10,14-15H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
University of South Carolina Curated by ChEMBL					Assay Description In vitro inhibition of human acetylcholinesterase.				J Med Chem 35: 3141-7 (1992) BindingDB Entry DOI: 10.7270/Q200012X
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM50004658 (2-{5-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsul...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C23H24N6O5S/c1-27(2)14-17-7-8-18(34-17)15-35-10-9-25-20-11-21(23(29(32)33)12-22(20)28(30)31)26-19-6-4-3-5-16(19)13-24/h3-8,11-12,25-26H,9-10,14-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of South Carolina Curated by ChEMBL					Assay Description In vitro inhibition of human butryl cholinesterase.				J Med Chem 35: 3141-7 (1992) BindingDB Entry DOI: 10.7270/Q200012X
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (RAT)	BDBM50004658 (2-{5-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsul...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C23H24N6O5S/c1-27(2)14-17-7-8-18(34-17)15-35-10-9-25-20-11-21(23(29(32)33)12-22(20)28(30)31)26-19-6-4-3-5-16(19)13-24/h3-8,11-12,25-26H,9-10,14-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of South Carolina Curated by ChEMBL					Assay Description Inhibition of [3H]-N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue				J Med Chem 35: 3141-7 (1992) BindingDB Entry DOI: 10.7270/Q200012X
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor (Mus musculus)	BDBM50004658 (2-{5-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsul...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C23H24N6O5S/c1-27(2)14-17-7-8-18(34-17)15-35-10-9-25-20-11-21(23(29(32)33)12-22(20)28(30)31)26-19-6-4-3-5-16(19)13-24/h3-8,11-12,25-26H,9-10,14-15H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of South Carolina Curated by ChEMBL					Assay Description Inhibition of [3H]-pirenzepine binding to mouse muscarinic acetylcholine receptor M1 from cerebral cortex				J Med Chem 35: 3141-7 (1992) BindingDB Entry DOI: 10.7270/Q200012X
					More data for this Ligand-Target Pair