Ligand |
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| Ligand Name: 5-Iodoaceamido-1,10-phenanthroline | ||
| Canonical SMILES: ICC(=O)Nc1cc(cccn2)c2c(c13)nccc3 | ||
| Standard InChI: InChI=1S/C14H10IN3O/c15-8-12(19)18-11-7-9-3-1-5-16-13(9)14-10(11)4-2-6-17-14/h1-7H,8H2,(H,18,19) | ||
| HET Code: PXX | PubChem: 18785373 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H10IN3O | Mol. Weight: 362.98685 | logP: 3.1565 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 54.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 59 | A | 53.35 | 15.66 | Halomethyl Carbonyl |  |
Binding Affinity |
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