Ligand |
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| Ligand Name: N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide | ||
| Canonical SMILES: CC(C)[C@@H](B(O)O)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCN1 | ||
| Standard InChI: InChI=1S/C17H32BN3O6/c1-10(2)13(18(25)26)21(15(23)12-8-7-9-19-12)14(22)11(3)20-16(24)27-17(4,5)6/h10-13,19,25-26H,7-9H2,1-6H3,(H,20,24)/t11-,12-,13-/m0/s1 | ||
| HET Code: 0EG | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H32BN3O6 | Mol. Weight: 385.2384 | logP: 0.0434 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 128.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 19.07 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.35 nM |