Ligand |
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| Ligand Name: alpha-ketoglutarate | ||
| Canonical SMILES: OC(=O)CCC(=O)C(O)=O | ||
| Standard InChI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) | ||
| HET Code: AKG | PubChem: 51 | |
| DrugBank: DB08845 | ChEMBL: CHEMBL1686 | |
| Molecular Formula: C5H6O5 | Mol. Weight: 146.02153 | logP: -0.4951 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 91.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 169 | D | 9.18 | - | Ketone |  |
Binding Affinity |
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