Ligand |
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| Ligand Name: alpha-ketopimelic acid | ||
| Canonical SMILES: OC(=O)CCCCC(=O)C(O)=O | ||
| Standard InChI: InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12) | ||
| HET Code: 6GT | PubChem: 86962 | |
| DrugBank: - | ChEMBL: CHEMBL185075 | |
| Molecular Formula: C7H10O5 | Mol. Weight: 174.05283 | logP: 0.2851 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 6 | TPSA: 91.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 171 | A | 6.98 | 7.48 | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 21000 nM |