Ligand
Ligand Name:   3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB582 PubChem:   49837194
Synonym(s):  
  •   chembl1231478
  • schembl14873485
  • cr100
  • q27458536
  • 3-[(2r)-2-(benzylsulfonylamino)-2-borono-ethyl]benzoic acid
  • 3-[(2r)-2-(benzylsulfonylamino)-2-boronoethyl]benzoic acid
show 5 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1231478
Canonical SMILES:   OB(O)[C@H](Cc1cccc(c1)C(O)=O)NS(=O)(=O)Cc1ccccc1
Standard InChI:   InChI=1S/C16H18BNO6S/c19-16(20)14-8-4-7-13(9-14)10-15(17(21)22)18-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,18,21-22H,10-11H2,(H,19,20)/t15-/m0/s1
Molecular Formula:   C16H18BNO6S Mol. Weight:   363.0948 logP:   0.4275
HBD:   4 HBA:   5
#Rotatable Bonds:   8 TPSA:   123.93

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-lactamase P00811 (AMPC_ECOLI) Escherichia coli (strain K12) 3O88 BSH Ki : 430 nM PDBBind SHOW