Ligand |
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| Ligand Name: DL-propargylglycine | ||
| Canonical SMILES: N[C@H](CC#C)C(O)=O | ||
| Standard InChI: InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/t4-/m1/s1 | ||
| HET Code: 2AG | PubChem: 6992713 | |
| DrugBank: - | ChEMBL: CHEMBL51369 | |
| Molecular Formula: C5H7NO2 | Mol. Weight: 113.047676 | logP: -0.5784 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 63.32 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | TYR 114 | A | 41.13 | 16.43 | Alkyne |  |
Binding Affinity |
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- |