Ligand |
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| Ligand Name: GGsTop | ||
| Canonical SMILES: CO[P@@](=O)(CC[C@H](N)C(O)=O)Oc1cccc(CC(O)=O)c1 | ||
| Standard InChI: InChI=1S/C13H18NO7P/c1-20-22(19,6-5-11(14)13(17)18)21-10-4-2-3-9(7-10)8-12(15)16/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)(H,17,18)/t11-,22-/m0/s1 | ||
| HET Code: 4M8 | PubChem: 97992478 | |
| DrugBank: - | ChEMBL: CHEMBL4205728 | |
| Molecular Formula: C13H18NO7P | Mol. Weight: 331.0821 | logP: 1.334 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 136.15 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | THR 381 | B | 29.81 | - | Phosphonate |  |
Binding Affinity |
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