BDBM50004668 CHEMBL327135::[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-[2,4-dinitro-5-(4-nitro-phenoxy)-phenyl]-amine

SMILES: CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc(cc3)[N+]([O-])=O)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1

InChI Key: InChIKey=LCSLDZZBWHBLFA-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50004668   

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))	BDBM50004668 (CHEMBL327135 | [2-(5-Dimethylaminomethyl-furan-2-y...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc(cc3)[N+]([O-])=O)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C22H23N5O8S/c1-24(2)13-17-7-8-18(34-17)14-36-10-9-23-19-11-22(21(27(32)33)12-20(19)26(30)31)35-16-5-3-15(4-6-16)25(28)29/h3-8,11-12,23H,9-10,13-14H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	270	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))	BDBM50004668 (CHEMBL327135 | [2-(5-Dimethylaminomethyl-furan-2-y...) Show SMILES CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc(cc3)[N+]([O-])=O)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1 Show InChI InChI=1S/C22H23N5O8S/c1-24(2)13-17-7-8-18(34-17)14-36-10-9-23-19-11-22(21(27(32)33)12-20(19)26(30)31)35-16-5-3-15(4-6-16)25(28)29/h3-8,11-12,23H,9-10,13-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.10E+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