Ligand
Ligand Name:   S02030
Ligand Type:   non-polymer
Ligand ID:   COVPDB1511 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O=C([O-])c1nnn(c1)C[C@@H](B(O)O)NC(=O)Cc2cccs2
Standard InChI:   InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/p-1/t9-/m0/s1
Molecular Formula:   C11H12BN4O5S- Mol. Weight:   323.06268 logP:   -2.5574
HBD:   3 HBA:   9
#Rotatable Bonds:   7 TPSA:   140.4

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Carbapenem-hydrolyzing beta-lactamase KPC Q9F663 (BLKPC_KLEPN) Klebsiella pneumoniae 5EEC ZXM IC50 : 80 nM PDBBind SHOW
Beta-lactamase Q6DRA1 (Q6DRA1_ACIBA) Acinetobacter baumannii 4U0X ZXM ΔH : 39 kJ/mol, Ki : 44.5 nM, -TΔS : 0.83 kJ/mol, ΔG : 35.6 kJ/mol, Kd : 590 nM BindingDB SHOW