Ligand |
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| Ligand Name: PCM-0102974 | ||
| Canonical SMILES: CC(C)N(C)C(=O)C1CCN(CC1)C(=O)CCl | ||
| Standard InChI: InChI=1S/C12H21ClN2O2/c1-9(2)14(3)12(17)10-4-6-15(7-5-10)11(16)8-13/h9-10H,4-8H2,1-3H3 | ||
| HET Code: T8S | PubChem: 52908108 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H21ClN2O2 | Mol. Weight: 260.12915 | logP: 1.3306 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 40.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 23.17 | 13.78 | Halomethyl Carbonyl |  |
Binding Affinity |
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