Ligand |
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| Ligand Name: TK22 | ||
| Canonical SMILES: COC(=O)c(c1)ccc(c12)N(C(=O)C=C)CCN2CC | ||
| Standard InChI: InChI=1S/C15H18N2O3/c1-4-14(18)17-9-8-16(5-2)13-10-11(15(19)20-3)6-7-12(13)17/h4,6-7,10H,1,5,8-9H2,2-3H3 | ||
| HET Code: OY2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H18N2O3 | Mol. Weight: 274.13174 | logP: 1.8321 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 49.85 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 80 | A | 27.99 | 12.58 | Vinyl Carbonyl |  |
Binding Affinity |
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