Ligand |
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| Ligand Name: 4-KETO-5-AMINO-HEXANOIC | ||
| Canonical SMILES: C[C@@H](N)C(=O)CCC(O)=O | ||
| Standard InChI: InChI=1S/C6H11NO3/c1-4(7)5(8)2-3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m1/s1 | ||
| HET Code: KAH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H11NO3 | Mol. Weight: 145.0739 | logP: -0.2325 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 80.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemiaminalization | LYS 263 | A | 14.14 | 4.47 | Ketone |  |
Binding Affinity |
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