Ligand |
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Ligand Name: relebactam | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB989 | PubChem: 44129647 | |
Synonym(s):
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DrugBank: DB12377 | ChEMBL: CHEMBL3112741 | |
Canonical SMILES: OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCNCC2)C1=O | ||
Standard InChI: InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 | ||
Molecular Formula: C12H20N4O6S | Mol. Weight: 348.11035 | logP: -1.1424 |
HBD: 3 | HBA: 6 | |
#Rotatable Bonds: 4 | TPSA: 128.28 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Beta-lactamase | P24735 (AMPC_PSEAE) | Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) | 4NK3 | MK7 | IC50 : 465 nM | PDBBind | SHOW |
Beta-lactamase | Q9RBQ1 (Q9RBQ1_STEMA) | Stenotrophomonas maltophilia (Pseudomonas maltophilia) (Xanthomonas maltophilia) | 6QW7 | MK7 | IC50 : 470 nM | Binding MOAD | SHOW |
Carbapenem-hydrolyzing beta-lactamase KPC | Q9F663 (BLKPC_KLEPN) | Klebsiella pneumoniae | 6QW9 | JJT |
- |
- |
SHOW |
Carbapenem-hydrolyzing beta-lactamase KPC | Q9F663 (BLKPC_KLEPN) | Klebsiella pneumoniae | 6QWA | JJT |
- |
- |
SHOW |
Beta-lactamase | W1EPV7 (W1EPV7_KLEPN) | Klebsiella pneumoniae IS53 | 6QW8 | MK7 |
- |
- |
SHOW |
Carbapenem-hydrolyzing beta-lactamase KPC | Q9F663 (BLKPC_KLEPN) | Klebsiella pneumoniae | 6QW9 | MK7 |
- |
- |
SHOW |
Carbapenem-hydrolyzing beta-lactamase KPC | Q9F663 (BLKPC_KLEPN) | Klebsiella pneumoniae | 6QWB | MK7 |
- |
- |
SHOW |
Carbapenem-hydrolyzing beta-lactamase KPC | Q9F663 (BLKPC_KLEPN) | Klebsiella pneumoniae | 6QWA | MK7 |
- |
- |
SHOW |
Carbapenem-hydrolyzing beta-lactamase KPC | Q9F663 (BLKPC_KLEPN) | Klebsiella pneumoniae | 6QWB | JJT |
- |
- |
SHOW |
Carbapenem-hydrolyzing beta-lactamase KPC | Q9F663 (BLKPC_KLEPN) | Klebsiella pneumoniae | 6QWC | MK7 |
- |
- |
SHOW |