BDBM50004671 CHEMBL106418::N-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-4,6-dinitro-N'-pentyl-benzene-1,3-diamine

SMILES: CCCCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O

InChI Key: InChIKey=HBZHFOIRLAOODA-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50004671   

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))	BDBM50004671 (CHEMBL106418 | N-[2-(5-Dimethylaminomethyl-furan-2...) Show SMILES CCCCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c(cc1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C21H31N5O5S/c1-4-5-6-9-22-18-12-19(21(26(29)30)13-20(18)25(27)28)23-10-11-32-15-17-8-7-16(31-17)14-24(2)3/h7-8,12-13,22-23H,4-6,9-11,14-15H2,1-3H3	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	1.20E+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 acetylcholinesterase.				J Med Chem 35: 3141-7 (1992) BindingDB Entry DOI: 10.7270/Q200012X
					More data for this Ligand-Target Pair