Ligand |
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| Ligand Name: ASPARTATE SEMIALDEHYDE | ||
| Canonical SMILES: N[C@H](CC=O)C(O)=O | ||
| Standard InChI: InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m1/s1 | ||
| HET Code: AS2 | PubChem: 49866644 | |
| DrugBank: DB04498 | ChEMBL: CHEMBL1231059 | |
| Molecular Formula: C4H7NO3 | Mol. Weight: 117.042595 | logP: -1.0127 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 80.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 128 | A | 22.05 | 13.7 | Aldehyde |  |
Binding Affinity |
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