Ligand
Ligand Name:   LN-1-255
Ligand Type:   non-polymer
Ligand ID:   COVPDB1070 PubChem:   10006540
Synonym(s):  
  •   chembl1257120
  • schembl13526314
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1257120
Canonical SMILES:   C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@@H](N2[C@@H](\C(=C/c3ccccn3)C2=O)S1(=O)=O)C(O)=O
Standard InChI:   InChI=1S/C22H20N2O9S/c1-22(11-33-17(27)9-12-5-6-15(25)16(26)8-12)18(21(29)30)24-19(28)14(20(24)34(22,31)32)10-13-4-2-3-7-23-13/h2-8,10,18,20,25-26H,9,11H2,1H3,(H,29,30)/b14-10-/t18-,20+,22-/m0/s1
Molecular Formula:   C22H20N2O9S Mol. Weight:   488.08896 logP:   0.4707
HBD:   3 HBA:   9
#Rotatable Bonds:   6 TPSA:   171.4

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 3D4F LN1 Kd : 19 nM PDBBind SHOW