Ligand |
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| Ligand Name: ARS-917 | ||
| Canonical SMILES: Fc1ccccc1-c(c(Cl)c2)cc(c23)ncnc3N4CCN(CC4)C(=O)C=C | ||
| Standard InChI: InChI=1S/C21H18ClFN4O/c1-2-20(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-19(16)24-13-25-21)14-5-3-4-6-18(14)23/h2-6,11-13H,1,7-10H2 | ||
| HET Code: 8ZG | PubChem: 118018888 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H18ClFN4O | Mol. Weight: 396.11533 | logP: 3.9239 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 49.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 107.43 | 10.33 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : >64000 nM |