Ligand |
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| Ligand Name: KPT8602 | ||
| Canonical SMILES: c1ncncc1/C(C(=O)N)=C/n2cnc(n2)-c3cc(C(F)(F)F)cc(c3)C(F)(F)F | ||
| Standard InChI: InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6- | ||
| HET Code: 6L8 | PubChem: 117763569 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H10F6N6O | Mol. Weight: 428.08203 | logP: 3.2561 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 99.58 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 539 | C | 26.76 | 10.84 | Vinyl Carbonyl |  |
Binding Affinity |
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