Ligand |
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| Ligand Name: (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID | ||
| Canonical SMILES: OB(O)[C@@H](NC(=O)Cc1cccs1)c1cccc(c1)C(O)=O | ||
| Standard InChI: InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1 | ||
| HET Code: SM2 | PubChem: 5289377 | |
| DrugBank: DB08551 | ChEMBL: CHEMBL257468 | |
| Molecular Formula: C14H14BNO5S | Mol. Weight: 319.06857 | logP: 0.8583 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 106.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 15.05 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 17 nM |
| Binding MOAD | Ki : 17 nM |