Ligand |
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| Ligand Name: PCM-0102759 | ||
| Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)CCl | ||
| Standard InChI: InChI=1S/C13H17ClN2O3S/c1-11-2-4-12(5-3-11)20(18,19)16-8-6-15(7-9-16)13(17)10-14/h2-5H,6-10H2,1H3 | ||
| HET Code: U1A | PubChem: 2051960 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H17ClN2O3S | Mol. Weight: 316.06485 | logP: 1.06672 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 57.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 23.51 | 11.81 | Halomethyl Carbonyl |  |
Binding Affinity |
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