Ligand |
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| Ligand Name: SNJ-1715 | ||
| Canonical SMILES: OCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccccc1 | ||
| Standard InChI: InChI=1S/C17H25N3O3S/c1-12(2)10-15(16(23)18-14(11-22)8-9-21)20-17(24)19-13-6-4-3-5-7-13/h3-7,11-12,14-15,21H,8-10H2,1-2H3,(H,18,23)(H2,19,20,24)/t14-,15-/m0/s1 | ||
| HET Code: 0M6 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H25N3O3S | Mol. Weight: 351.16165 | logP: 1.4538 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 9 | TPSA: 90.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 115 | A | 15.54 | 14.03 | Aldehyde |  |
Binding Affinity |
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