Ligand |
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| Ligand Name: WCK 4234 | ||
| Canonical SMILES: OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C#N)C1=O | ||
| Standard InChI: InChI=1S/C7H9N3O5S/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-6H,1-2,4H2,(H,12,13,14)/t5-,6+/m0/s1 | ||
| HET Code: C8Y | PubChem: 71535519 | |
| DrugBank: - | ChEMBL: CHEMBL4598144 | |
| Molecular Formula: C7H9N3O5S | Mol. Weight: 247.02629 | logP: -0.48702 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 110.94 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imidazolidinone Opening | SER 70 | A | 16.35 | - | Imidazolidinone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 1.9 nM |