Ligand |
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| Ligand Name: PCM-0102535 | ||
| Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)CCl | ||
| Standard InChI: InChI=1S/C8H13ClN2O2/c1-7(12)10-2-4-11(5-3-10)8(13)6-9/h2-6H2,1H3 | ||
| HET Code: T8Y | PubChem: 2050526 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H13ClN2O2 | Mol. Weight: 204.06656 | logP: -0.0841 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 40.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 23.32 | 13.84 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |