Ligand |
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| Ligand Name: (3S)‐3‐hydroxybutanal | ||
| Canonical SMILES: C[C@H](O)CC=O | ||
| Standard InChI: InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m0/s1 | ||
| HET Code: BU2 | PubChem: 15558214 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C4H8O2 | Mol. Weight: 88.05243 | logP: -0.0438 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 37.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemiaminalization | LYS 167 | A | 9.14 | 6.62 | Aldehyde |  |
Binding Affinity |
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