Ligand |
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| Ligand Name: 4-(carboxyvin-2-yl)phenylboronic acid | ||
| Canonical SMILES: OB(O)c1ccc(\C=C\C(O)=O)cc1 | ||
| Standard InChI: InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+ | ||
| HET Code: CVB | PubChem: 5288001 | |
| DrugBank: DB02503 | ChEMBL: CHEMBL139928 | |
| Molecular Formula: C9H9BO4 | Mol. Weight: 192.05939 | logP: -0.5358 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 77.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 14.19 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 4200 nM |
| BindingDB | Ki : 4200 nM |