Ligand |
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| Ligand Name: LN-1-255 | ||
| Canonical SMILES: C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@@H](N2[C@@H](\C(=C/c3ccccn3)C2=O)S1(=O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C22H20N2O9S/c1-22(11-33-17(27)9-12-5-6-15(25)16(26)8-12)18(21(29)30)24-19(28)14(20(24)34(22,31)32)10-13-4-2-3-7-23-13/h2-8,10,18,20,25-26H,9,11H2,1H3,(H,29,30)/b14-10-/t18-,20+,22-/m0/s1 | ||
| HET Code: LN1 | PubChem: 10006540 | |
| DrugBank: - | ChEMBL: CHEMBL1257120 | |
| Molecular Formula: C22H20N2O9S | Mol. Weight: 488.08896 | logP: 0.4707 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 6 | TPSA: 171.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 18.6 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 19 nM |