Ligand |
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| Ligand Name: N‐propargylglycine | ||
| Canonical SMILES: OC(=O)CNCC#C | ||
| Standard InChI: InChI=1S/C5H7NO2/c1-2-3-6-4-5(7)8/h1,6H,3-4H2,(H,7,8) | ||
| HET Code: P5F | PubChem: 185909 | |
| DrugBank: - | ChEMBL: CHEMBL1993296 | |
| Molecular Formula: C5H7NO2 | Mol. Weight: 113.047676 | logP: -0.7062 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 49.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | LYS 196 | A | 65.66 | 10.86 | Alkyne |  |
Binding Affinity |
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