Ligand |
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| Ligand Name: FPI-1602 | ||
| Canonical SMILES: OS(=O)(=O)ON1[C@@H]2CN([C@H](CC2)C(=O)NNC(=O)C2CNC2)C1=O | ||
| Standard InChI: InChI=1S/C11H17N5O7S/c17-9(6-3-12-4-6)13-14-10(18)8-2-1-7-5-15(8)11(19)16(7)23-24(20,21)22/h6-8,12H,1-5H2,(H,13,17)(H,14,18)(H,20,21,22)/t7-,8+/m0/s1 | ||
| HET Code: 602 | PubChem: 71724591 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H17N5O7S | Mol. Weight: 363.08487 | logP: -2.6438 |
| 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 | 14.62 | - | Imidazolidinone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 110 nM |