Ligand
Ligand Name:   N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
Ligand Type:   non-polymer
Ligand ID:   COVPDB777 PubChem:   25134250
Synonym(s):  
  •   n-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
  • db07735
  • q27096953
  • f1i
show 3 synonym(s)
DrugBank:   DB07735 ChEMBL:   CHEMBL1232611
Canonical SMILES:   COc1cccc(OC)c1CN2CCC(CC2)NC(=O)CCCS
Standard InChI:   InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)
Molecular Formula:   C18H28N2O3S Mol. Weight:   352.18207 logP:   2.4944
HBD:   2 HBA:   5
#Rotatable Bonds:   8 TPSA:   50.8

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-secretase 1 P56817 (BACE1_HUMAN) Homo sapiens (Human) 2ZJI F1I
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