Ligand |
||
 | ||
| Ligand Name: AC-(D)PHE-PRO-BOROHOMOLYS-OH | ||
| Canonical SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCCN)B(O)O | ||
| Standard InChI: InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1 | ||
| HET Code: DI4 | PubChem: 5288066 | |
| DrugBank: DB07659 | ChEMBL: CHEMBL1232230 | |
| Molecular Formula: C22H35BN4O5 | Mol. Weight: 446.27005 | logP: -0.2593 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 144.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | H | 15.27 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 8.1 nM |