Ligand |
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| Ligand Name: Calpain inhibitor II | ||
| Canonical SMILES: CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C | ||
| Standard InChI: InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1 | ||
| HET Code: UXS | PubChem: 121855 | |
| DrugBank: - | ChEMBL: CHEMBL318779 | |
| Molecular Formula: C19H35N3O4S | Mol. Weight: 401.23483 | logP: 1.5049 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 13 | TPSA: 104.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 11.32 | 14.26 | Aldehyde |  |
Binding Affinity |
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