Ligand |
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| Ligand Name: FPI-1465 | ||
| Canonical SMILES: OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NO[C@H]2CCNC2)C1=O | ||
| Standard InChI: InChI=1S/C11H18N4O7S/c16-10(13-21-8-3-4-12-5-8)9-2-1-7-6-14(9)11(17)15(7)22-23(18,19)20/h7-9,12H,1-6H2,(H,13,16)(H,18,19,20)/t7-,8+,9+/m1/s1 | ||
| HET Code: 5VW | PubChem: 71714408 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H18N4O7S | Mol. Weight: 350.08963 | logP: -1.6009 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 137.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imidazolidinone Opening | SER 70 | A | 13.66 | - | Imidazolidinone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 5300 nM |