BDBM50005500 CHEMBL13122::N,N'-Bis-[2-(5-dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-4,6-dinitro-benzene-1,3-diamine

SMILES: CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1

InChI Key: InChIKey=OVYGDFDMZNYEGZ-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 = 50005500   

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)	BDBM50005500 (CHEMBL13122 | N,N'-Bis-[2-(5-dimethylaminomethyl-f...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C26H36N6O6S2/c1-29(2)15-19-5-7-21(37-19)17-39-11-9-27-23-13-24(26(32(35)36)14-25(23)31(33)34)28-10-12-40-18-22-8-6-20(38-22)16-30(3)4/h5-8,13-14,27-28H,9-12,15-18H2,1-4H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	490	n/a	n/a	n/a	n/a	n/a	n/a
University of South Carolina Curated by ChEMBL					Assay Description Compound was evaluated for the competitive inhibition of [3H]pirenzepine binding to muscarinic acetylcholine receptor M1 of mouse cerebral cortex				J Med Chem 35: 1102-8 (1992) BindingDB Entry DOI: 10.7270/Q28K79QR
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM50005500 (CHEMBL13122 | N,N'-Bis-[2-(5-dimethylaminomethyl-f...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C26H36N6O6S2/c1-29(2)15-19-5-7-21(37-19)17-39-11-9-27-23-13-24(26(32(35)36)14-25(23)31(33)34)28-10-12-40-18-22-8-6-20(38-22)16-30(3)4/h5-8,13-14,27-28H,9-12,15-18H2,1-4H3	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	25	n/a	n/a	n/a	n/a	n/a	n/a
University of South Carolina Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition human of Butyrylcholinesterase				J Med Chem 35: 1102-8 (1992) BindingDB Entry DOI: 10.7270/Q28K79QR
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005500 (CHEMBL13122 | N,N'-Bis-[2-(5-dimethylaminomethyl-f...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C26H36N6O6S2/c1-29(2)15-19-5-7-21(37-19)17-39-11-9-27-23-13-24(26(32(35)36)14-25(23)31(33)34)28-10-12-40-18-22-8-6-20(38-22)16-30(3)4/h5-8,13-14,27-28H,9-12,15-18H2,1-4H3	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	28	n/a	n/a	n/a	n/a	n/a	n/a
University of South Carolina Curated by ChEMBL					Assay Description The compound was evaluated for the inhibition of human Acetylcholinesterase				J Med Chem 35: 1102-8 (1992) BindingDB Entry DOI: 10.7270/Q28K79QR
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor (Mus musculus)	BDBM50005500 (CHEMBL13122 | N,N'-Bis-[2-(5-dimethylaminomethyl-f...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C26H36N6O6S2/c1-29(2)15-19-5-7-21(37-19)17-39-11-9-27-23-13-24(26(32(35)36)14-25(23)31(33)34)28-10-12-40-18-22-8-6-20(38-22)16-30(3)4/h5-8,13-14,27-28H,9-12,15-18H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
University of South Carolina Curated by ChEMBL					Assay Description Compound was evaluated for the competitive inhibition of [3H]methylscopolamine binding to muscarinic acetylcholine receptor M2 of mouse cerebral cort...				J Med Chem 35: 1102-8 (1992) BindingDB Entry DOI: 10.7270/Q28K79QR
					More data for this Ligand-Target Pair