Ligand |
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| Ligand Name: 1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triaza-1,2-dien-2-ium | ||
| Canonical SMILES: [N-]=[N+]=N[C@H]1C[C@H](N(C1)C(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C#N | ||
| Standard InChI: InChI=1S/C20H24N6O2/c21-13-17-9-5-11-25(17)20(28)18-12-16(23-24-22)14-26(18)19(27)10-4-8-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-12,14H2/t16-,17-,18-/m0/s1 | ||
| HET Code: 4I4 | PubChem: 71462596 | |
| DrugBank: - | ChEMBL: CHEMBL2178958 | |
| Molecular Formula: C20H24N6O2 | Mol. Weight: 380.19608 | logP: 2.80368 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 6 | TPSA: 113.17 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | SER 554 | A | 20.71 | - | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 3 nM |