Ligand |
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| Ligand Name: PCM-0102395 | ||
| Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N | ||
| Standard InChI: InChI=1S/C13H14ClN3O3S/c14-9-13(18)16-5-7-17(8-6-16)21(19,20)12-4-2-1-3-11(12)10-15/h1-4H,5-9H2 | ||
| HET Code: T4D | PubChem: 9115298 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H14ClN3O3S | Mol. Weight: 327.04443 | logP: 0.62998 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 81.48 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 23.5 | 13.31 | Halomethyl Carbonyl |  |
Binding Affinity |
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