Ligand |
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| Ligand Name: PCM-0102615 | ||
| Canonical SMILES: Fc1ccc(cc1)[C@H]2CN(CCO2)C(=O)CCl | ||
| Standard InChI: InChI=1S/C12H13ClFNO2/c13-7-12(16)15-5-6-17-11(8-15)9-1-3-10(14)4-2-9/h1-4,11H,5-8H2/t11-/m1/s1 | ||
| HET Code: T3J | PubChem: 51889847 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H13ClFNO2 | Mol. Weight: 257.0619 | logP: 1.9644 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 29.54 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 22.69 | 14.14 | Halomethyl Carbonyl |  |
Binding Affinity |
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