Ligand |
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| Ligand Name: 4-OXOSEBACIC ACID | ||
| Canonical SMILES: OC(=O)CCCCCC(=O)CCC(O)=O | ||
| Standard InChI: InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15) | ||
| HET Code: 4OX | PubChem: 1755 | |
| DrugBank: DB02260 | ChEMBL: CHEMBL1230315 | |
| Molecular Formula: C10H16O5 | Mol. Weight: 216.09978 | logP: 1.4554 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 9 | TPSA: 91.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 263 | A | 17.1 | 4.73 | Ketone |  |
Binding Affinity |
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