Ligand |
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| Ligand Name: phenylalanyl chloromethylketone | ||
| Canonical SMILES: ClCC(=O)[C@@H](N)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1 | ||
| HET Code: PHK | PubChem: 4369560 | |
| DrugBank: DB08374 | ChEMBL: CHEMBL1235183 | |
| Molecular Formula: C10H12ClNO | Mol. Weight: 197.06075 | logP: 1.3643 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 4 | TPSA: 43.09 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | SER 105 | A | 12.1 | - | Halomethyl Carbonyl |  |
Binding Affinity |
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