Ligand |
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| Ligand Name: M4Z inhibitor | ||
| Canonical SMILES: NC(=O)CC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c1cc(C)on1 | ||
| Standard InChI: InChI=1S/C24H37N7O6/c1-12(2)9-17(22(34)28-16(11-25)7-8-19(26)32)29-24(36)20(13(3)4)30-21(33)15(6)27-23(35)18-10-14(5)37-31-18/h10,12-13,15-17,20H,7-9H2,1-6H3,(H2,26,32)(H,27,35)(H,28,34)(H,29,36)(H,30,33)/t15-,16-,17-,20-/m0/s1 | ||
| HET Code: 0JU | PubChem: 71571220 | |
| DrugBank: - | ChEMBL: CHEMBL2316339 | |
| Molecular Formula: C24H37N7O6 | Mol. Weight: 519.2805 | logP: 0.0469 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 14 | TPSA: 209.31 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 145 | A | 10.65 | 13.81 | Nitrile |  |
Binding Affinity |
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