Ligand |
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| Ligand Name: 2-azido-N-(2-{[2-(2-azidoacetamido)ethyl]disulfanyl}ethyl)acetamide | ||
| Canonical SMILES: [N-]=[N+]=NCC(=O)NCCSSCCNC(=O)CN=[N+]=[N-] | ||
| Standard InChI: InChI=1S/C8H14N8O2S2/c9-15-13-5-7(17)11-1-3-19-20-4-2-12-8(18)6-14-16-10/h1-6H2,(H,11,17)(H,12,18) | ||
| HET Code: DA9 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H14N8O2S2 | Mol. Weight: 318.0681 | logP: 1.2208 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 11 | TPSA: 155.72 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 64 | A | 16.78 | 99.99 | Disulfide |  |
Binding Affinity |
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