Ligand |
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| Ligand Name: p-Amidinophenylpyruvate | ||
| Canonical SMILES: NC(=N)c1ccc(CC(=O)C(O)=O)cc1 | ||
| Standard InChI: InChI=1S/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15) | ||
| HET Code: APA | PubChem: 2138 | |
| DrugBank: DB02018 | ChEMBL: CHEMBL1231012 | |
| Molecular Formula: C10H10N2O3 | Mol. Weight: 206.06914 | logP: 0.16687 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 104.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | H | 20.39 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 620 nM |