Ligand |
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| Ligand Name: Z-Leu-Leu-Leu-B(OH)2 | ||
| Canonical SMILES: CC(C)C[C@@H](B(O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 | ||
| Standard InChI: InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1 | ||
| HET Code: CIX | PubChem: 490002 | |
| DrugBank: - | ChEMBL: CHEMBL114388 | |
| Molecular Formula: C25H42BN3O6 | Mol. Weight: 491.31668 | logP: 2.4013 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 14 | TPSA: 136.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | THR 1 | K | 27.95 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 27 nM |