Ligand |
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| Ligand Name: (D)PHE-PRO-BOROPHE(M-CN) | ||
| Canonical SMILES: N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(c1)C#N)B(O)O | ||
| Standard InChI: InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1 | ||
| HET Code: PPB | PubChem: 5289192 | |
| DrugBank: DB08420 | ChEMBL: CHEMBL1235400 | |
| Molecular Formula: C23H27BN4O4 | Mol. Weight: 434.21252 | logP: 0.15858 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 8 | TPSA: 139.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 18.61 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 5.6 nM |