Ligand
Ligand Name:   [[(2R)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)carbonylamino]-4-(4-hydroxyphenyl)butanoyl]amino]methylboronic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB668 PubChem:   49866864
Synonym(s):  
  •   ({[(2r)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid
  • 3mxr
  • ec9701
  • q27459022
  • [[(2r)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-4-(4-hydroxyphenyl)butanoyl]amino]methylboronic acid
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1232027
Canonical SMILES:   Oc1ccc(cc1)CC[C@H](C(=O)NCB(O)O)NC(=O)N2CCN(C(=O)C2=O)CC
Standard InChI:   InChI=1S/C18H25BN4O7/c1-2-22-9-10-23(17(27)16(22)26)18(28)21-14(15(25)20-11-19(29)30)8-5-12-3-6-13(24)7-4-12/h3-4,6-7,14,24,29-30H,2,5,8-11H2,1H3,(H,20,25)(H,21,28)/t14-/m1/s1
Molecular Formula:   C18H25BN4O7 Mol. Weight:   420.18164 logP:   -1.7781
HBD:   5 HBA:   7
#Rotatable Bonds:   8 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 3MXR CZ8 Ki : 11300 nM PDBBind SHOW