Ligand |
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| Ligand Name: (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID | ||
| Canonical SMILES: OB(O)[C@@H](NC(=O)Cc1cccs1)c1cccc(\C=C\C(O)=O)c1 | ||
| Standard InChI: InChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/b7-6+/t16-/m0/s1 | ||
| HET Code: SM4 | PubChem: 24873522 | |
| DrugBank: - | ChEMBL: CHEMBL429972 | |
| Molecular Formula: C16H16BNO5S | Mol. Weight: 345.08423 | logP: 1.2579 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 106.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 14.54 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1 nM |