Ligand
Ligand Name:   SA1-204
Ligand Type:   non-polymer
Ligand ID:   COVPDB67 PubChem:   10050748
Synonym(s):  
  •   chembl1208259
DrugBank:   - ChEMBL:   CHEMBL1208259
Canonical SMILES:   C[C@]1(COC(=O)Cc2ccccc2)[C@@H](N2[C@@H](\C(=C/c3ccccn3)C2=O)S1(=O)=O)C(O)=O
Standard InChI:   InChI=1S/C22H20N2O7S/c1-22(13-31-17(25)11-14-7-3-2-4-8-14)18(21(27)28)24-19(26)16(20(24)32(22,29)30)12-15-9-5-6-10-23-15/h2-10,12,18,20H,11,13H2,1H3,(H,27,28)/b16-12-/t18-,20+,22-/m0/s1
Molecular Formula:   C22H20N2O7S Mol. Weight:   456.09912 logP:   1.0595
HBD:   1 HBA:   7
#Rotatable Bonds:   6 TPSA:   130.94

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 4GD6 17K Ki : 42 nM PDBBind SHOW