Ligand |
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| Ligand Name: N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | ||
| Canonical SMILES: O=C(N[C@]1(CCN(Cc2ccccc2)C1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 | ||
| Standard InChI: InChI=1S/C26H37N5O3/c27-19-26(11-12-30(20-26)18-22-9-5-2-6-10-22)29-24(32)23(17-21-7-3-1-4-8-21)28-25(33)31-13-15-34-16-14-31/h2,5-6,9-10,21,23H,1,3-4,7-8,11-18,20H2,(H,28,33)(H,29,32)/t23-,26+/m0/s1 | ||
| HET Code: Y14 | PubChem: 49867880 | |
| DrugBank: - | ChEMBL: CHEMBL1236884 | |
| Molecular Formula: C26H37N5O3 | Mol. Weight: 467.28964 | logP: 2.65168 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 7 | 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 | 16.21 | 10.94 | Nitrile |  |
Binding Affinity |
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