Ligand |
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| Ligand Name: PCM-0102972 | ||
| Canonical SMILES: ClCC(=O)N1CCC(CC1)C(=O)N2CCCCC2 | ||
| Standard InChI: InChI=1S/C13H21ClN2O2/c14-10-12(17)15-8-4-11(5-9-15)13(18)16-6-2-1-3-7-16/h11H,1-10H2 | ||
| HET Code: T7S | PubChem: 54592458 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H21ClN2O2 | Mol. Weight: 272.12915 | logP: 1.4763 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 40.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 24.49 | 13.48 | Halomethyl Carbonyl |  |
Binding Affinity |
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