Ligand |
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| Ligand Name: [(2R)-1-(L-ALANYL-L-ISOLEUCYL)PYRROLIDIN-2-YL]BORONIC ACID | ||
| Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1B(O)O | ||
| Standard InChI: InChI=1S/C13H26BN3O4/c1-4-8(2)11(16-12(18)9(3)15)13(19)17-7-5-6-10(17)14(20)21/h8-11,20-21H,4-7,15H2,1-3H3,(H,16,18)/t8-,9-,10-,11-/m0/s1 | ||
| HET Code: AIO | PubChem: 49866626 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H26BN3O4 | Mol. Weight: 299.20163 | logP: -1.1325 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 115.89 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 603 | A | 21.14 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 48800 nM |