Ligand |
||
 | ||
| Ligand Name: SA3-53 | ||
| Canonical SMILES: C[C@]1(COC(=O)NCCN)[C@@H](N2[C@@H](\C(=C/c3ccccn3)C2=O)S1(=O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C17H20N4O7S/c1-17(9-28-16(25)20-7-5-18)12(15(23)24)21-13(22)11(14(21)29(17,26)27)8-10-4-2-3-6-19-10/h2-4,6,8,12,14H,5,7,9,18H2,1H3,(H,20,25)(H,23,24)/b11-8-/t12-,14+,17-/m0/s1 | ||
| HET Code: MXF | PubChem: 49818406 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H20N4O7S | Mol. Weight: 424.10526 | logP: -1.0415 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 6 | TPSA: 168.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 81 | A | 27.44 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 4100 nM |