Ligand |
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| Ligand Name: Ebselen | ||
| Canonical SMILES: c1cccc(c12)[se]n(c2=O)-c3ccccc3 | ||
| Standard InChI: InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H | ||
| HET Code: 9JT | PubChem: 3194 | |
| DrugBank: DB12610 | ChEMBL: CHEMBL51085 | |
| Molecular Formula: C13H9NOSe | Mol. Weight: 274.98492 | logP: 2.0477 |
| 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 111 | A | 23.2 | 12.57 | Isoselenazolinone |  |
Binding Affinity |
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