Ligand |
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| Ligand Name: AC-(D)PHE-PRO-BOROLYS-OH | ||
| Canonical SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O | ||
| Standard InChI: InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1 | ||
| HET Code: DI2 | PubChem: 5288064 | |
| DrugBank: DB07658 | ChEMBL: CHEMBL100109 | |
| Molecular Formula: C21H33BN4O5 | Mol. Weight: 432.2544 | logP: -0.6494 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 11 | TPSA: 144.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | H | 16.03 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.24 nM |
| BindingDB | Ki : 0.24 nM , Ki : 200 nM |