Ligand |
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| Ligand Name: N-(pyridin‐2‐yl)isoselenazolinone | ||
| Canonical SMILES: c1cccc(c12)[se]n(c2=O)-c3ccccn3 | ||
| Standard InChI: InChI=1S/C12H8N2OSe/c15-12-9-5-1-2-6-10(9)16-14(12)11-7-3-4-8-13-11/h1-8H | ||
| HET Code: LR2 | PubChem: 368650 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H8N2OSe | Mol. Weight: 275.9802 | logP: 1.4427 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 1 | TPSA: 34.89 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | CYS 111 | I | 24.96 | 12.03 | Isoselenazolinone |  |
Binding Affinity |
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