Ligand |
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| Ligand Name: KPT185 | ||
| Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)-c2ncn(n2)/C=C/C(=O)OC(C)C | ||
| Standard InChI: InChI=1S/C16H16F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h4-10H,1-3H3/b5-4+ | ||
| HET Code: K85 | PubChem: 53386081 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H16F3N3O3 | Mol. Weight: 355.11438 | logP: 3.3948 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 66.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 539 | C | 32.82 | 11.6 | Vinyl Carbonyl |  |
Binding Affinity |
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