Ligand |
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| Ligand Name: (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide | ||
| Canonical SMILES: Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCS)cc1 | ||
| Standard InChI: InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1 | ||
| HET Code: F1J | PubChem: 25134251 | |
| DrugBank: DB07736 | ChEMBL: CHEMBL1232612 | |
| Molecular Formula: C14H20FN3OS | Mol. Weight: 297.1311 | logP: 0.6455 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 44.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 231 | A | 20.13 | 99.99 | Thiol |  |
Binding Affinity |
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