Ligand |
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| Ligand Name: C6Z inhibitor | ||
| Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C#N | ||
| Standard InChI: InChI=1S/C19H34N6O4/c1-10(2)8-14(18(28)23-13(9-20)6-7-15(22)26)24-19(29)16(11(3)4)25-17(27)12(5)21/h10-14,16H,6-8,21H2,1-5H3,(H2,22,26)(H,23,28)(H,24,29)(H,25,27)/t12-,13-,14-,16-/m0/s1 | ||
| HET Code: 0JU | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H34N6O4 | Mol. Weight: 410.26416 | logP: -0.72082 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 180.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 145 | A | 8.73 | 13.73 | Nitrile |  |
Binding Affinity |
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