Ligand |
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| Ligand Name: Succinic semialdehyde | ||
| Canonical SMILES: OC(=O)CCC=O | ||
| Standard InChI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7) | ||
| HET Code: SSN | PubChem: 1112 | |
| DrugBank: - | ChEMBL: CHEMBL1615238 | |
| Molecular Formula: C4H6O3 | Mol. Weight: 102.03169 | logP: 0.0501 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 262 | A | 13.1 | 17.62 | Aldehyde |  |
Binding Affinity |
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