Ligand |
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| Ligand Name: ARS-107 | ||
| Canonical SMILES: Oc1cc(Cl)c(Cl)cc1NCC(=O)N1CCN(CC1)C1CN(C1)C(=O)C=C | ||
| Standard InChI: InChI=1S/C18H22Cl2N4O3/c1-2-17(26)24-10-12(11-24)22-3-5-23(6-4-22)18(27)9-21-15-7-13(19)14(20)8-16(15)25/h2,7-8,12,21,25H,1,3-6,9-11H2 | ||
| HET Code: C8G | PubChem: 78319120 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H22Cl2N4O3 | Mol. Weight: 412.1069 | logP: 1.6519 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 76.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 113.84 | 9.95 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : >320000 nM |