Ligand |
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| Ligand Name: ZAIB | ||
| Canonical SMILES: CC[C@H](C)[C@@H](B(O)O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 | ||
| Standard InChI: InChI=1S/C16H25BN2O5/c1-4-11(2)14(17(22)23)19-15(20)12(3)18-16(21)24-10-13-8-6-5-7-9-13/h5-9,11-12,14,22-23H,4,10H2,1-3H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1 | ||
| HET Code: 0P2 | PubChem: 5496985 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H25BN2O5 | Mol. Weight: 336.18564 | logP: 0.8442 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 107.89 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | E | 15.38 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 300 nM |