Ligand |
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| Ligand Name: 3-amino-1-propanal | ||
| Canonical SMILES: NCCC=O | ||
| Standard InChI: InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2 | ||
| HET Code: 0D8 | PubChem: 75 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C3H7NO | Mol. Weight: 73.052765 | logP: -0.4659 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 43.09 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 450 | D | 65.15 | 12.45 | Aldehyde |  |
Binding Affinity |
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