Covpdb









Ligand
Ligand Name:   MS05
Ligand Type:   non-polymer
Ligand ID:   COVPDB593 PubChem:   138455168
Synonym(s):  
  •   chembl4454286
  • [(1r)-1-[[(2s)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
  • bdbm50518895
show 2 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4454286
Canonical SMILES:   SC[C@@H](C)C(=O)N[C@H](B(O)O)Cc1ccccc1
Standard InChI:   InChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
Molecular Formula:   C12H18BNO3S Mol. Weight:   267.11005 logP:   0.2918
HBD:   4 HBA:   4
#Rotatable Bonds:   6 TPSA:   69.56

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Carbapenem-hydrolyzing beta-lactamase KPC Q9F663 (BLKPC_KLEPN) Klebsiella pneumoniae 6JN3 BX6
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