Ligand
Ligand Name:   SA3-53
Ligand Type:   non-polymer
Ligand ID:   COVPDB1114 PubChem:   49818406
Synonym(s):  
  •   schembl13526026
DrugBank:   - ChEMBL:   -
Canonical SMILES:   C[C@]1(COC(=O)NCCN)[C@@H](N2[C@@H](\C(=C/c3ccccn3)C2=O)S1(=O)=O)C(O)=O
Standard InChI:   InChI=1S/C17H20N4O7S/c1-17(9-28-16(25)20-7-5-18)12(15(23)24)21-13(22)11(14(21)29(17,26)27)8-10-4-2-3-6-19-10/h2-4,6,8,12,14H,5,7,9,18H2,1H3,(H,20,25)(H,23,24)/b11-8-/t12-,14+,17-/m0/s1
Molecular Formula:   C17H20N4O7S Mol. Weight:   424.10526 logP:   -1.0415
HBD:   3 HBA:   8
#Rotatable Bonds:   6 TPSA:   168.99

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-lactamase Q8RLA6 (Q8RLA6_ACIBA) Acinetobacter baumannii 3FZC MXF Ki : 4100 nM PDBBind SHOW
Beta-lactamase SHV-1 P0AD64 (BLA1_KLEPN) Klebsiella pneumoniae 4GD8 MXF
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-
SHOW