Ligand |
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| Ligand Name: BETAINE ALDEHYDE | ||
| Canonical SMILES: C[N+](C)(C)CC=O | ||
| Standard InChI: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 | ||
| HET Code: BTL | PubChem: 249 | |
| DrugBank: DB04401 | ChEMBL: CHEMBL1231491 | |
| Molecular Formula: C5H12NO+ | Mol. Weight: 102.09134 | logP: -0.1085 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 489 | A | 6.6 | 15.34 | Aldehyde |  |
Binding Affinity |
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