Ligand |
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| Ligand Name: 2-thioxanthine | ||
| Canonical SMILES: n1c[nH]c(c12)[nH]c(=S)[nH]c2=O | ||
| Standard InChI: InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) | ||
| HET Code: 2ON | PubChem: 1268185 | |
| DrugBank: - | ChEMBL: CHEMBL218762 | |
| Molecular Formula: C5H4N4OS | Mol. Weight: 168.01057 | logP: 0.30879 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 0 | TPSA: 77.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 268 | A | 35.21 | 99.99 | Thiol |  |
Binding Affinity |
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