Ligand |
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| Ligand Name: phenyl glycyl-l-alpha-aminopimelyl-epsilon-(d-2-aminoethyl)phosphonate | ||
| Canonical SMILES: C[C@@H](NC(=O)CCCC[C@H](NC(=O)CN)C(O)=O)P(O)(=O)Oc1ccccc1 | ||
| Standard InChI: InChI=1S/C17H26N3O7P/c1-12(28(25,26)27-13-7-3-2-4-8-13)19-15(21)10-6-5-9-14(17(23)24)20-16(22)11-18/h2-4,7-8,12,14H,5-6,9-11,18H2,1H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t12-,14-/m0/s1 | ||
| HET Code: RE1 | PubChem: 101231580 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H26N3O7P | Mol. Weight: 415.15085 | logP: 0.8015 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 168.05 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 62 | A | 14.82 | - | Phosphonate |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.17 nM , Ki : 170000 nM |