Ligand |
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| Ligand Name: relebactam | ||
| 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 | ||
| HET Code: MK7 | PubChem: 44129647 | |
| DrugBank: DB12377 | ChEMBL: CHEMBL3112741 | |
| Molecular Formula: C12H20N4O6S | Mol. Weight: 348.11035 | logP: -1.1424 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 128.28 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imidazolidinone Opening | SER 70 | B | 14.16 | - | Imidazolidinone |  |
Binding Affinity |
|
| Database Name | Value |
| Binding MOAD | IC50 : 470 nM |