Ligand |
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| Ligand Name: N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide | ||
| Canonical SMILES: Oc1ccc(cc1)C[C@H](C(=O)NCB(O)O)NC(=O)N2CCN(C(=O)C2=O)CC | ||
| Standard InChI: InChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m1/s1 | ||
| HET Code: CZ9 | PubChem: 49866865 | |
| DrugBank: - | ChEMBL: CHEMBL1232028 | |
| Molecular Formula: C17H23BN4O7 | Mol. Weight: 406.166 | logP: -2.1682 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 159.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 10.41 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 9800 nM |