Ligand
Ligand Name:   N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB669 PubChem:   49866865
Synonym(s):  
  •   3mxs
  • ec7406
  • q27459021
  • [[(2r)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid
show 3 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1232028
Canonical SMILES:   Oc1ccc(cc1)C[C@H](C(=O)NCB(O)O)NC(=O)N2CCN(C(=O)C2=O)CC
Standard InChI:   InChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m1/s1
Molecular Formula:   C17H23BN4O7 Mol. Weight:   406.166 logP:   -2.1682
HBD:   5 HBA:   7
#Rotatable Bonds:   7 TPSA:   159.51

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-lactamase SHV-1 P0AD64 (BLA1_KLEPN) Klebsiella pneumoniae 3MXS CZ9 Ki : 9800 nM PDBBind SHOW