Ligand |
||
 | ||
| Ligand Name: (2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile | ||
| Canonical SMILES: OCC1(CCCC1)NCC(=O)N1[C@@H](CC[C@@H]1C#N)C#N | ||
| Standard InChI: InChI=1S/C14H20N4O2/c15-7-11-3-4-12(8-16)18(11)13(20)9-17-14(10-19)5-1-2-6-14/h11-12,17,19H,1-6,9-10H2/t11-,12+ | ||
| HET Code: 8YC | PubChem: 11381416 | |
| DrugBank: - | ChEMBL: CHEMBL379522 | |
| Molecular Formula: C14H20N4O2 | Mol. Weight: 276.15863 | logP: 0.28786 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 100.15 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | SER 613 | A | 20.11 | - | Nitrile |  |
Binding Affinity |
||
- |