Ligand |
||
 | ||
| Ligand Name: CENTA | ||
| Canonical SMILES: O=[N+]([O-])c1ccc(cc1C(=O)[O-])SCC(CS2)=C(C(=O)[O-])N([C@H]23)C(=O)[C@H]3NC(=O)Cc4cccs4 | ||
| Standard InChI: InChI=1S/C21H17N3O8S3/c25-15(7-11-2-1-5-33-11)22-16-18(26)23-17(21(29)30)10(9-35-19(16)23)8-34-12-3-4-14(24(31)32)13(6-12)20(27)28/h1-6,16,19H,7-9H2,(H,22,25)(H,27,28)(H,29,30)/p-2/t16-,19-/m1/s1 | ||
| HET Code: 63V | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H15N3O8S3-2 | Mol. Weight: 533.00323 | logP: -0.2415 |
| HBD: 1 | HBA: 11 | |
| #Rotatable Bonds: 9 | TPSA: 172.81 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 510 | A | 17.83 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 22000 nM |