Ligand |
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| Ligand Name: OP0595 | ||
| Canonical SMILES: NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O | ||
| Standard InChI: InChI=1S/C9H16N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18)/t6-,7+/m1/s1 | ||
| HET Code: OP0 | PubChem: 73386748 | |
| DrugBank: DB15353 | ChEMBL: CHEMBL3989959 | |
| Molecular Formula: C9H16N4O7S | Mol. Weight: 324.07397 | logP: -2.0041 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 151.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imidazolidinone Opening | SER 90 | A | 18.16 | - | Imidazolidinone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 271 nM |