Ligand |
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| Ligand Name: N-(1-Pyrenyl)iodoacetamide | ||
| Canonical SMILES: c1ccc(c2c13)ccc4c2c(cc3)c(cc4)NC(=O)CI | ||
| Standard InChI: InChI=1S/C18H12INO/c19-10-16(21)20-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)18(13)17(11)12/h1-9H,10H2,(H,20,21) | ||
| HET Code: 1T4 | PubChem: 122259 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H12INO | Mol. Weight: 384.99637 | logP: 4.9575 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 29.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 113 | X | 70.95 | 9.48 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |