Ligand |
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| Ligand Name: KPT-251 | ||
| Canonical SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c2ncn(n2)/C=C/c3nnco3 | ||
| Standard InChI: InChI=1S/C14H7F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h1-7H/b2-1+ | ||
| HET Code: 51K | PubChem: 88761269 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H7F6N5O | Mol. Weight: 375.05548 | logP: 3.9936 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 69.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 539 | C | 32.77 | 11.63 | Enamine |  |
Binding Affinity |
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