Ligand |
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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):
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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 |