Ligand |
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| Ligand Name: p-azido ebselen | ||
| Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1)-n(c2=O)[se]c(c23)cccc3 | ||
| Standard InChI: InChI=1S/C13H8N4OSe/c14-16-15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)19-17/h1-8H | ||
| HET Code: 6Y3 | PubChem: 141676118 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H8N4OSe | Mol. Weight: 315.98633 | logP: 2.9895 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 70.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | CYS 209 | A | 13.31 | 99.99 | Isoselenazolinone |  |
Binding Affinity |
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