BDBM50004662 CHEMBL108163::N-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-4,6-dinitro-N'-phenyl-benzene-1,3-diamine

SMILES: CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1

InChI Key: InChIKey=GXKOKBLWYHLOTL-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 = 50004662   

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
Muscarinic acetylcholine receptor (Mus musculus)	BDBM50004662 (CHEMBL108163 | N-[2-(5-Dimethylaminomethyl-furan-2...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.40E+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
Acetylcholinesterase (Homo sapiens (Human))	BDBM50004662 (CHEMBL108163 | N-[2-(5-Dimethylaminomethyl-furan-2...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3	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	640	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
Muscarinic acetylcholine receptor M2 (RAT)	BDBM50004662 (CHEMBL108163 | N-[2-(5-Dimethylaminomethyl-furan-2...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.40E+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
Cholinesterases (Homo sapiens (Human))	BDBM50004662 (CHEMBL108163 | N-[2-(5-Dimethylaminomethyl-furan-2...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3	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	1.60E+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