Ligand |
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| Ligand Name: adamantyl ebselen | ||
| Canonical SMILES: c1cccc(c12)[se]n(c2=O)C34C[C@H]5C[C@@H](C3)C[C@H](C5)C4 | ||
| Standard InChI: InChI=1S/C17H19NOSe/c19-16-14-3-1-2-4-15(14)20-18(16)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2/t11-,12+,13-,17? | ||
| HET Code: 6Y1 | PubChem: 11209761 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H19NOSe | Mol. Weight: 333.06317 | logP: 2.9838 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 22.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | CYS 209 | A | 12.14 | 99.99 | Isoselenazolinone |  |
Binding Affinity |
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