Ligand

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Ligand Name:   4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
HET ID:   B3W PubChem:   208542
DrugBank:   - ChEMBL:   CHEMBL1624646
Canonical SMILES:   CCN(CCNS(=O)(=O)c1ccc(cc1)Cl)CC
Standard InChI:   InChI=1S/C12H19ClN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3
Molecular Formula:   C12H19ClN2O2S Mol. Weight:   290.80945 Heavy Atoms:   18
Charge:   0 Is Chiral:   False logP:   3.4318
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 4B85 IC50 : 88000.0 nM PDBBind SHOW
Acetylcholinesterase P21836 (ACES_MOUSE) Mus musculus 4B85 IC50 : 88000.0 nM BindingDB SHOW
Acetylcholinesterase P21836 (ACES_MOUSE) Mus musculus 4B85 IC50 : 88000.0 nM Binding MOAD SHOW