Ligand
Ligand Name:   {4‐[(2S)‐2‐{[(1R)‐4‐{[amino(iminio)methyl]amino}‐1‐(dihydroxyboranyl)butyl]carbamoyl}‐2‐(phenylformamido)ethyl]phenyl}methanaminium
Ligand Type:   non-polymer
Ligand ID:   COVPDB301 PubChem:   134139660
Synonym(s):  
  •   chembl3919119
  • bdbm50513992
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3919119
Canonical SMILES:   NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B(O)O)cc1
Standard InChI:   InChI=1S/C22H31BN6O4/c24-14-16-10-8-15(9-11-16)13-18(28-20(30)17-5-2-1-3-6-17)21(31)29-19(23(32)33)7-4-12-27-22(25)26/h1-3,5-6,8-11,18-19,32-33H,4,7,12-14,24H2,(H,28,30)(H,29,31)(H4,25,26,27)/t18-,19-/m0/s1
Molecular Formula:   C22H31BN6O4 Mol. Weight:   454.24997 logP:   -0.75353
HBD:   8 HBA:   6
#Rotatable Bonds:   12 TPSA:   186.58

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Genome polyprotein P06935 (POLG_WNV) West Nile virus (WNV) 5IDK 6A8
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