Ligand |
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| Ligand Name: (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile | ||
| Canonical SMILES: CC(=O)C[C@@H](CC#N)c1ccc(cc1)OC | ||
| Standard InChI: InChI=1S/C13H15NO2/c1-10(15)9-12(7-8-14)11-3-5-13(16-2)6-4-11/h3-6,12H,7,9H2,1-2H3/t12-/m1/s1 | ||
| HET Code: 2K6 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H15NO2 | Mol. Weight: 217.11028 | logP: 2.67158 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 50.09 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 1083 | A | 36.74 | 6.22 | Ketone |  |
Binding Affinity |
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