Ligand |
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| Ligand Name: N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)B(O)OCCCO | ||
| Standard InChI: InChI=1S/C21H43BN4O7/c1-14(2)17(26-18(28)15(3)24-20(30)33-21(4,5)6)19(29)25-16(10-7-8-11-23)22(31)32-13-9-12-27/h14-17,27,31H,7-13,23H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/t15-,16-,17-/m0/s1 | ||
| HET Code: 0ZW | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H43BN4O7 | Mol. Weight: 474.32248 | logP: 0.0729 |
| HBD: 6 | HBA: 8 | |
| #Rotatable Bonds: 15 | TPSA: 172.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 18.81 | - | Boronic Acid |  |
Binding Affinity |
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