Ligand |
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| Ligand Name: N-[(2S)-2-{1-[(5E)-1-chloro-2-oxohept-5-en-3-yl]-1H-1,2,3-triazol-4-yl}-3-methylbutan-2-yl]benzamide | ||
| Canonical SMILES: C/C=C/C[C@H](C(=O)CCl)n1cc(nn1)[C@](C)(C(C)C)NC(=O)c2ccccc2 | ||
| Standard InChI: InChI=1S/C21H27ClN4O2/c1-5-6-12-17(18(27)13-22)26-14-19(24-25-26)21(4,15(2)3)23-20(28)16-10-8-7-9-11-16/h5-11,14-15,17H,12-13H2,1-4H3,(H,23,28)/b6-5+/t17-,21+/m1/s1 | ||
| HET Code: H7J | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H27ClN4O2 | Mol. Weight: 402.18225 | logP: 3.8945 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 76.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 25 | A | 18.26 | 12.38 | Halomethyl Carbonyl |  |
Binding Affinity |
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