Ligand |
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| Ligand Name: 1,5-IAENS | ||
| Canonical SMILES: OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12 | ||
| Standard InChI: InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21) | ||
| HET Code: AEN | PubChem: 91621 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H15IN2O4S | Mol. Weight: 433.97974 | logP: 2.0496 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 6 | TPSA: 95.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | HIS 12 | A | 15.78 | 3.64 | Halomethyl Carbonyl |  |
Binding Affinity |
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