Ligand |
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| Ligand Name: 4-IODO-ACETAMIDO PHENYLBORONIC ACID | ||
| Canonical SMILES: OB(O)c1cccc(c1)NC(=O)CI | ||
| Standard InChI: InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12) | ||
| HET Code: IAP | PubChem: 4634714 | |
| DrugBank: DB02122 | ChEMBL: CHEMBL1233519 | |
| Molecular Formula: C8H9BINO3 | Mol. Weight: 304.97202 | logP: -0.2601 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | MET 99 | A | 92.45 | - | Halomethyl Carbonyl |  |
| Composite Reaction | SER 67 | A | 25.48 | - | Halomethyl Carbonyl | |
Binding Affinity |
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