Ligand |
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| Ligand Name: FPI-1523 | ||
| Canonical SMILES: CC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O | ||
| Standard InChI: InChI=1S/C9H14N4O7S/c1-5(14)10-11-8(15)7-3-2-6-4-12(7)9(16)13(6)20-21(17,18)19/h6-7H,2-4H2,1H3,(H,10,14)(H,11,15)(H,17,18,19)/t6-,7+/m1/s1 | ||
| HET Code: 5VR | PubChem: 71682990 | |
| DrugBank: - | ChEMBL: CHEMBL4117879 | |
| Molecular Formula: C9H14N4O7S | Mol. Weight: 322.05832 | logP: -1.8433 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 145.35 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imidazolidinone Opening | SER 70 | A | 13.18 | - | Imidazolidinone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 4 nM |