Ligand |
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| Ligand Name: EC04 | ||
| Canonical SMILES: OB(O)[C@H](Cc1cccc(c1)C(O)=O)NC(=O)Cc1cccs1 | ||
| Standard InChI: InChI=1S/C15H16BNO5S/c18-14(9-12-5-2-6-23-12)17-13(16(21)22)8-10-3-1-4-11(7-10)15(19)20/h1-7,13,21-22H,8-9H2,(H,17,18)(H,19,20)/t13-/m0/s1 | ||
| HET Code: 9TG | PubChem: 49837399 | |
| DrugBank: - | ChEMBL: CHEMBL1277225 | |
| Molecular Formula: C15H16BNO5S | Mol. Weight: 333.08423 | logP: 0.7283 |
| 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 | 16.83 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 53 nM |