Ligand |
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| Ligand Name: 6-thioguanine | ||
| Canonical SMILES: S=c1[nH]c(N)nc(c12)nc[nH]2 | ||
| Standard InChI: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) | ||
| HET Code: DX4 | PubChem: 2723601 | |
| DrugBank: DB00352 | ChEMBL: CHEMBL727 | |
| Molecular Formula: C5H5N5S | Mol. Weight: 167.02657 | logP: 0.59769 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 0 | TPSA: 83.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 276 | A | 3.14 | 99.99 | Thiol |  |
Binding Affinity |
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