Ligand |
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| Ligand Name: PCM-0102248 | ||
| Canonical SMILES: ClCC(=O)N1CCN(CC1)C(=O)c2ccco2 | ||
| Standard InChI: InChI=1S/C11H13ClN2O3/c12-8-10(15)13-3-5-14(6-4-13)11(16)9-2-1-7-17-9/h1-2,7H,3-6,8H2 | ||
| HET Code: U1G | PubChem: 2404787 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H13ClN2O3 | Mol. Weight: 256.06146 | logP: 0.8028 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 53.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 17.57 | 13.24 | Halomethyl Carbonyl |  |
Binding Affinity |
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