Ligand |
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| Ligand Name: L-asparagine | ||
| Canonical SMILES: N[C@@H](CC(N)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 | ||
| HET Code: IAS | PubChem: 6267 | |
| DrugBank: DB03943 | ChEMBL: CHEMBL58832 | |
| Molecular Formula: C4H8N2O3 | Mol. Weight: 132.0535 | logP: -1.7263 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 106.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | THR 168 | A | 21.92 | - | Amide |  |
Binding Affinity |
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