Ligand |
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| Ligand Name: SA1-204 | ||
| Canonical SMILES: C[C@]1(COC(=O)Cc2ccccc2)[C@@H](N2[C@@H](\C(=C/c3ccccn3)C2=O)S1(=O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C22H20N2O7S/c1-22(13-31-17(25)11-14-7-3-2-4-8-14)18(21(27)28)24-19(26)16(20(24)32(22,29)30)12-15-9-5-6-10-23-15/h2-10,12,18,20H,11,13H2,1H3,(H,27,28)/b16-12-/t18-,20+,22-/m0/s1 | ||
| HET Code: 17K | PubChem: 10050748 | |
| DrugBank: - | ChEMBL: CHEMBL1208259 | |
| Molecular Formula: C22H20N2O7S | Mol. Weight: 456.09912 | logP: 1.0595 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 130.94 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 16.21 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 42 nM |