Ligand |
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Ligand Name: benzyl N-[(9S,12S,15S)-9-formyl-12-(2-methylpropyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate | ||
Ligand Type: peptide-like | ||
Ligand ID: COVPDB272 | PubChem: 71682338 | |
Synonym(s):
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DrugBank: - | ChEMBL: CHEMBL2397338 | |
Canonical SMILES: c1ccccc1COC(=O)N[C@@H](Cc(cn23)nn3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)NCCC2 | ||
Standard InChI: InChI=1S/C27H37N7O6/c1-18(2)13-22-25(37)29-20(16-35)9-10-24(36)28-11-6-12-34-15-21(32-33-34)14-23(26(38)30-22)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15-16,18,20,22-23H,6,9-14,17H2,1-2H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39)/t20-,22-,23-/m0/s1 | ||
Molecular Formula: C27H37N7O6 | Mol. Weight: 555.2805 | logP: 0.6303 |
HBD: 4 | HBA: 9 | |
#Rotatable Bonds: 6 | TPSA: 173.41 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Genome polyprotein | Q83883 (POLG_NVN68) | Norwalk virus (strain GI/Human/United States/Norwalk/1968) (Hu/NV/NV/1968/US) | 5E0H | 5LH | IC50 : 2400 nM | PDBBind | SHOW |
Genome polyprotein | Q83883 (POLG_NVN68) | Norwalk virus (strain GI/Human/United States/Norwalk/1968) (Hu/NV/NV/1968/US) | 6BIC | 5LH |
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SHOW |