Ligand |
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| Ligand Name: WCK 5107 | ||
| Canonical SMILES: OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NNC(=O)[C@@H]2CCCNC2)C1=O | ||
| Standard InChI: InChI=1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1 | ||
| HET Code: C8V | PubChem: 77846445 | |
| DrugBank: DB13090 | ChEMBL: CHEMBL4533605 | |
| Molecular Formula: C13H21N5O7S | Mol. Weight: 391.11618 | logP: -1.8636 |
| 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 | 17.29 | - | Imidazolidinone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 43 nM |