Ligand |
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| Ligand Name: m-carboxyphenyl [[N-[(p-iodophenyl)acetyl]amino]methyl]phosphonate | ||
| Canonical SMILES: OC(=O)c1ccc(cc1)P(O)(=O)CNC(=O)Cc1ccc(I)cc1 | ||
| Standard InChI: InChI=1S/C16H15INO5P/c17-13-5-1-11(2-6-13)9-15(19)18-10-24(22,23)14-7-3-12(4-8-14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)(H,22,23) | ||
| HET Code: IPP | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H15INO5P | Mol. Weight: 458.97327 | logP: 2.2015 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 6 | TPSA: 103.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 64 | A | 18.27 | - | Phosphonate |  |
Binding Affinity |
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- |