Ligand |
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| Ligand Name: ETX2514 | ||
| Canonical SMILES: CC1=C[C@H]2CN([C@@H]1C(N)=O)C(=O)N2OS(O)(=O)=O | ||
| Standard InChI: InChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/t5-,6-/m0/s1 | ||
| HET Code: JXG | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H11N3O6S | Mol. Weight: 277.03687 | logP: -1.3592 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 130.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imidazolidinone Opening | SER 81 | A | 28.94 | - | Imidazolidinone |  |
Binding Affinity |
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