Ligand |
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| Ligand Name: N-Cyanomethyl-Nalpha-(diphenylacetyl)-3-methylphenylalaninamide | ||
| Canonical SMILES: c1ccccc1C(c2ccccc2)C(=O)N[C@H](C(=O)NCC#N)Cc3cc(C)ccc3 | ||
| Standard InChI: InChI=1S/C26H25N3O2/c1-19-9-8-10-20(17-19)18-23(25(30)28-16-15-27)29-26(31)24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-14,17,23-24H,16,18H2,1H3,(H,28,30)(H,29,31)/t23-/m0/s1 | ||
| HET Code: AEM | PubChem: 11080121 | |
| DrugBank: - | ChEMBL: CHEMBL140756 | |
| Molecular Formula: C26H25N3O2 | Mol. Weight: 411.19467 | logP: 3.4942 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 8 | TPSA: 81.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 29 | A | 14.93 | 13.42 | Nitrile |  |
Binding Affinity |
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