Ligand |
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| Ligand Name: UAW243 | ||
| Canonical SMILES: c1cccnc1CNC(=O)C(=O)[C@H](CCC)NC(=O)[C@H](CC(C)C)NC(=O)Oc2ccccc2 | ||
| Standard InChI: InChI=1S/C25H32N4O5/c1-4-10-20(22(30)24(32)27-16-18-11-8-9-14-26-18)28-23(31)21(15-17(2)3)29-25(33)34-19-12-6-5-7-13-19/h5-9,11-14,17,20-21H,4,10,15-16H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)/t20-,21-/m0/s1 | ||
| HET Code: V1V | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H32N4O5 | Mol. Weight: 468.23727 | logP: 2.7551 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 126.49 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 14.53 | 13.99 | Ketone |  |
Binding Affinity |
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