Ligand |
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| Ligand Name: (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]propoxy](phenoxy)phosphoryl}butanoic acid | ||
| Canonical SMILES: CC[C@@H](O[P@@](=O)(CC[C@H](N)C(O)=O)Oc1ccccc1)C(=O)NCC(O)=O | ||
| Standard InChI: InChI=1S/C16H23N2O8P/c1-2-13(15(21)18-10-14(19)20)26-27(24,9-8-12(17)16(22)23)25-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t12-,13+,27+/m0/s1 | ||
| HET Code: 6FY | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H23N2O8P | Mol. Weight: 402.1192 | logP: 1.0565 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 12 | TPSA: 165.25 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | THR 391 | B | 33.1 | - | Phosphonate |  |
Binding Affinity |
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