Ligand |
||
 | ||
| Ligand Name: N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | ||
| Canonical SMILES: C1CN(C)CCC1(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3 | ||
| Standard InChI: InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1 | ||
| HET Code: Y11 | PubChem: 9887557 | |
| DrugBank: DB08752 | ChEMBL: CHEMBL1236882 | |
| Molecular Formula: C21H35N5O3 | Mol. Weight: 405.274 | logP: 1.47138 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 97.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 15.71 | 12.55 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1.5 nM |
| BindingDB | IC50 : 1.5 nM , IC50 : 0.9 nM |