Ligand |
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| Ligand Name: N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide | ||
| Canonical SMILES: CCOB(OCC)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C | ||
| Standard InChI: InChI=1S/C22H45BN4O6/c1-9-31-23(32-10-2)17(13-11-12-14-24)26-20(29)18(15(3)4)27-19(28)16(5)25-21(30)33-22(6,7)8/h15-18H,9-14,24H2,1-8H3,(H,25,30)(H,26,29)(H,27,28)/t16-,17+,18-/m0/s1 | ||
| HET Code: 0ZX | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H45BN4O6 | Mol. Weight: 472.3432 | logP: 1.7546 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 15 | TPSA: 141.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 21.93 | - | Boronic Acid |  |
Binding Affinity |
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