Ligand
Ligand Name:   (S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB362 PubChem:   137348621
Synonym(s):  
  •   chembl4542342
  • bdbm50513899
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4542342
Canonical SMILES:   CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C=O
Standard InChI:   InChI=1S/C14H28N6O3/c1-10(22)19-12(6-2-3-7-15)13(23)20-11(9-21)5-4-8-18-14(16)17/h9,11-12H,2-8,15H2,1H3,(H,19,22)(H,20,23)(H4,16,17,18)/t11-,12-/m0/s1
Molecular Formula:   C14H28N6O3 Mol. Weight:   328.2223 logP:   -1.43293
HBD:   6 HBA:   5
#Rotatable Bonds:   12 TPSA:   163.19

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Core protein H8XX12 (H8XX12_ZIKV) Zika virus (ZIKV) 5H6V 7HS IC50 : 208 nM PDBBind SHOW
Genome polyprotein Q32ZE1 (POLG_ZIKV) Zika virus (ZIKV) 5YOF 7HS IC50 : 1500 nM PDBBind SHOW