Covpdb









Ligand
Ligand Name:   LP06
Ligand Type:   non-polymer
Ligand ID:   COVPDB625 PubChem:   5849540
Synonym(s):  
  •   ceftazidime batsi
  • pinacol[[2-amino-alpha-(1-carboxy-1-methylethoxyimino)-4-thiazoleacetyl]amino]methaneboronate
  • chembl1231661
  • bdbm50370963
  • db04035
  • (5z)-5-(2-amino-1,3-thiazol-4-yl)-1,1-dihydroxy-8,8-dimethyl-4-oxo-7-oxa-3,6-diaza-1-boranon-5-en-9-oic acid
  • 2-[(z)-[1-(2-aminothiazol-4-yl)-2-(boronomethylamino)-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid
show 6 synonym(s)
DrugBank:   DB04035 ChEMBL:   CHEMBL1231661
Canonical SMILES:   CC(C)(O\N=C(\C(=O)NCB(O)O)c1csc(N)n1)C(O)=O
Standard InChI:   InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6+
Molecular Formula:   C10H15BN4O6S Mol. Weight:   330.08054 logP:   -1.5626
HBD:   5 HBA:   9
#Rotatable Bonds:   7 TPSA:   167.36

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 3MKE CB4 Ki : 2200 nM, Ki : 4500 nM BindingDB SHOW
Beta-lactamase Q9L5C7 (Q9L5C7_ECOLX) Escherichia coli 1YLY CB4 Ki : 15 nM PDBBind SHOW
Beta-lactamase P00811 (AMPC_ECOLI) Escherichia coli (strain K12) 1IEM CB4 Ki : 20 nM PDBBind SHOW
Beta-lactamase Q2T5A3 (Q2T5A3_BURTA) Burkholderia thailandensis (strain ATCC 700388 / DSM 13276 / CIP 106301 / E264) 6AFN CB4
-
-
SHOW
Beta-lactamase Q9L387 (Q9L387_ECOLX) Escherichia coli 5CHM CB4
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-
SHOW
Beta-lactamase H6UQI0 (H6UQI0_ECOLX) Escherichia coli 4UA9 CB4
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-
SHOW
Beta-lactamase Q9L5C7 (Q9L5C7_ECOLX) Escherichia coli 1YLZ CB4
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SHOW
Beta-lactamase TEM P62593 (BLAT_ECOLX) Escherichia coli 1M40 CB4
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SHOW
Beta-lactamase TEM P62593 (BLAT_ECOLX) Escherichia coli 1JWV CB4
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SHOW