Ligand

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Ligand Name:   N-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamide
HET ID:   B3Z PubChem:   2161439
DrugBank:   - ChEMBL:   CHEMBL3087813
Canonical SMILES:   CCN(CCNS(=O)(=O)c1ccccc1F)CC
Standard InChI:   InChI=1S/C12H19FN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-8-6-5-7-11(12)13/h5-8,14H,3-4,9-10H2,1-2H3
Molecular Formula:   C12H19FN2O2S Mol. Weight:   274.35486 Heavy Atoms:   18
Charge:   0 Is Chiral:   False logP:   2.9175
HBD:   1 HBA:   4 TPSA:   57.79
#Bonds:   18 #Rotatable Bonds:   7 Shape Complexity:   0.5
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Acetylcholinesterase P21836 (ACES_MOUSE) Mus musculus 4B82 IC50 : 41000.0 nM PDBBind SHOW
Acetylcholinesterase P21836 (ACES_MOUSE) Mus musculus 4B82 IC50 : 41000.0 nM BindingDB SHOW
Acetylcholinesterase P21836 (ACES_MOUSE) Mus musculus 4B82 IC50 : 41000.0 nM Binding MOAD SHOW