Ligand |
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| Ligand Name: (1S,5R)-2-{[4-(methylamino)butyl]carbamoyl}-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid | ||
| Canonical SMILES: CNCCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C11H20N4O5S/c1-12-5-2-3-6-13-11(17)14-7-4-8-9(14)10(16)15(8)21(18,19)20/h8-9,12H,2-7H2,1H3,(H,13,17)(H,18,19,20)/t8-,9+/m1/s1 | ||
| HET Code: 3S2 | PubChem: 56659424 | |
| DrugBank: - | ChEMBL: CHEMBL1800183 | |
| Molecular Formula: C11H20N4O5S | Mol. Weight: 320.11545 | logP: -1.2165 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 119.05 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 90 | A | 14.34 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 3500 nM |