Ligand |
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| Ligand Name: UAW246 | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](C(=O)C(=O)NC2CC2)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C25H34N4O6/c1-15(2)12-20(29-25(34)35-14-16-6-4-3-5-7-16)23(32)28-19(13-17-10-11-26-22(17)31)21(30)24(33)27-18-8-9-18/h3-7,15,17-20H,8-14H2,1-2H3,(H,26,31)(H,27,33)(H,28,32)(H,29,34)/t17-,19-,20-/m0/s1 | ||
| HET Code: UZ4 | PubChem: 118737649 | |
| DrugBank: - | ChEMBL: CHEMBL3427167 | |
| Molecular Formula: C25H34N4O6 | Mol. Weight: 486.24783 | logP: 1.1862 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 142.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 16.24 | 14.33 | Ketone |  |
Binding Affinity |
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