Ligand |
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| Ligand Name: 2-pyridyl disulfide | ||
| Canonical SMILES: n1ccccc1SSc2ncccc2 | ||
| Standard InChI: InChI=1S/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1-8H | ||
| HET Code: PYS | PubChem: 65093 | |
| DrugBank: - | ChEMBL: CHEMBL118678 | |
| Molecular Formula: C10H8N2S2 | Mol. Weight: 220.0129 | logP: 3.276 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 25.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 29 | A | 17.05 | 99.99 | Disulfide |  |
Binding Affinity |
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