Ligand |
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| Ligand Name: N,N'-ethane-1,2-diylbis(2-iodoacetamide) | ||
| Canonical SMILES: ICC(=O)NCCNC(=O)CI | ||
| Standard InChI: InChI=1S/C6H10I2N2O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4H2,(H,9,11)(H,10,12) | ||
| HET Code: EBC | PubChem: 23678 | |
| DrugBank: - | ChEMBL: CHEMBL1911792 | |
| Molecular Formula: C6H10I2N2O2 | Mol. Weight: 395.88318 | logP: 0.0888 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 5 | TPSA: 58.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 423 | B | 36.48 | 11.89 | Halomethyl Carbonyl |  |
| Nucleophilic Aliphatic Subsititution | CYS 355 | B | 47.19 | 10.22 | Halomethyl Carbonyl | |
Binding Affinity |
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