Ligand |
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| Ligand Name: 3-dehydroquinate | ||
| Canonical SMILES: O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O | ||
| Standard InChI: InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1 | ||
| HET Code: DHS | PubChem: 439351 | |
| DrugBank: DB03868 | ChEMBL: CHEMBL1232338 | |
| Molecular Formula: C7H10O6 | Mol. Weight: 190.04774 | logP: -2.1132 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 1 | TPSA: 115.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 171 | A | 13.42 | 7.2 | Ketone |  |
Binding Affinity |
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