Ligand |
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| Ligand Name: PCM-0102305 | ||
| Canonical SMILES: Fc1ccc(cc1C)CNC(=O)CCl | ||
| Standard InChI: InChI=1S/C10H11ClFNO/c1-7-4-8(2-3-9(7)12)6-13-10(14)5-11/h2-4H,5-6H2,1H3,(H,13,14) | ||
| HET Code: J5D | PubChem: 25323827 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H11ClFNO | Mol. Weight: 215.05132 | logP: 1.98912 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 3 | TPSA: 29.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 51 | A | 9.69 | 11.96 | Halomethyl Carbonyl |  |
Binding Affinity |
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