Ligand |
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| Ligand Name: PCM-0102277 | ||
| Canonical SMILES: ClCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1 | ||
| Standard InChI: InChI=1S/C11H14Cl2N2OS/c12-7-11(16)15-5-3-14(4-6-15)8-9-1-2-10(13)17-9/h1-2H,3-8H2 | ||
| HET Code: T6Y | PubChem: 9391886 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H14Cl2N2OS | Mol. Weight: 292.0204 | logP: 2.2845 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 23.55 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 23.88 | 13.01 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |