Ligand |
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| Ligand Name: PCM-0102628 | ||
| Canonical SMILES: Cc1ccc(c(C)c1)S(=O)(=O)N2CCN(CC2)C(=O)CCl | ||
| Standard InChI: InChI=1S/C14H19ClN2O3S/c1-11-3-4-13(12(2)9-11)21(19,20)17-7-5-16(6-8-17)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3 | ||
| HET Code: U1M | PubChem: 4299411 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H19ClN2O3S | Mol. Weight: 330.0805 | logP: 1.37514 |
| 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 | 23.12 | 13.65 | Halomethyl Carbonyl |  |
Binding Affinity |
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