Ligand |
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| Ligand Name: WCK 5153 | ||
| Canonical SMILES: OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NNC(=O)[C@@H]2CCNC2)C1=O | ||
| Standard InChI: InChI=1S/C12H19N5O7S/c18-10(7-3-4-13-5-7)14-15-11(19)9-2-1-8-6-16(9)12(20)17(8)24-25(21,22)23/h7-9,13H,1-6H2,(H,14,18)(H,15,19)(H,21,22,23)/t7-,8-,9+/m1/s1 | ||
| HET Code: C9D | PubChem: 77846238 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H19N5O7S | Mol. Weight: 377.10052 | logP: -2.2537 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 4 | TPSA: 157.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imidazolidinone Opening | SER 70 | A | 17.79 | - | Imidazolidinone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 40 nM |