Ligand |
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| Ligand Name: N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | ||
| Canonical SMILES: c1ccccc1COC[C@@](C)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3 | ||
| Standard InChI: InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1 | ||
| HET Code: Y15 | PubChem: 46937176 | |
| DrugBank: DB08755 | ChEMBL: CHEMBL1236885 | |
| Molecular Formula: C25H36N4O4 | Mol. Weight: 456.27365 | logP: 2.98248 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 103.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 16.6 | 11.6 | Nitrile |  |
Binding Affinity |
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