Ligand |
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| Ligand Name: SA4-44 | ||
| Canonical SMILES: COC(=O)Nc1ccnc(\C=C2/[C@@H]3N([C@@H](C(O)=O)C(C)(C)S3(=O)=O)C2=O)c1 | ||
| Standard InChI: InChI=1S/C16H17N3O7S/c1-16(2)11(14(21)22)19-12(20)10(13(19)27(16,24)25)7-9-6-8(4-5-17-9)18-15(23)26-3/h4-7,11,13H,1-3H3,(H,21,22)(H,17,18,23)/b10-7-/t11-,13+/m0/s1 | ||
| HET Code: MXS | PubChem: 49818324 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H17N3O7S | Mol. Weight: 395.07874 | logP: 0.4718 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 3 | TPSA: 142.97 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 81 | A | 29.99 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 2300 nM |