Ligand |
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| Ligand Name: tert-Butyl ((1-((3S,5S)-5-((S)-2-Cyanopyrrolidine-1-carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)carbamate | ||
| Canonical SMILES: CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@@H](C(=O)N3CCC[C@H]3C#N)N(C2)C(=O)CCCc4ccccc4 | ||
| Standard InChI: InChI=1S/C28H37N7O4/c1-28(2,3)39-27(38)30-17-21-18-35(32-31-21)23-15-24(26(37)33-14-8-12-22(33)16-29)34(19-23)25(36)13-7-11-20-9-5-4-6-10-20/h4-6,9-10,18,22-24H,7-8,11-15,17,19H2,1-3H3,(H,30,38)/t22-,23-,24-/m0/s1 | ||
| HET Code: JKT | PubChem: 71457236 | |
| DrugBank: - | ChEMBL: CHEMBL2178959 | |
| Molecular Formula: C28H37N7O4 | Mol. Weight: 535.2907 | logP: 2.98228 |
| HBD: 1 | HBA: 8 | |
| #Rotatable Bonds: 8 | TPSA: 133.45 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | SER 554 | A | 21.81 | - | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 9 nM |