Ligand |
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| Ligand Name: TD3 | ||
| Canonical SMILES: c1[nH]nnc1SSc2c[nH]nn2 | ||
| Standard InChI: InChI=1S/C4H4N6S2/c1-3(7-9-5-1)11-12-4-2-6-10-8-4/h1-2H,(H,5,7,9)(H,6,8,10) | ||
| HET Code: EBJ | PubChem: 23002801 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C4H4N6S2 | Mol. Weight: 199.99388 | logP: 0.7222 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 83.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 93 | B | 32.27 | 99.99 | Disulfide |  |
Binding Affinity |
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