Ligand |
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| Ligand Name: C4Z 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)OCc1ccccc1 | ||
| Standard InChI: InChI=1S/C27H40N6O6/c1-16(2)13-21(25(36)31-20(14-28)11-12-22(29)34)32-26(37)23(17(3)4)33-24(35)18(5)30-27(38)39-15-19-9-7-6-8-10-19/h6-10,16-18,20-21,23H,11-13,15H2,1-5H3,(H2,29,34)(H,30,38)(H,31,36)(H,32,37)(H,33,35)/t18-,20-,21-,23-/m0/s1 | ||
| HET Code: 0JU | PubChem: 71571222 | |
| DrugBank: - | ChEMBL: CHEMBL2316337 | |
| Molecular Formula: C27H40N6O6 | Mol. Weight: 544.3009 | logP: 1.24688 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 15 | TPSA: 192.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 145 | A | 10.13 | 13.84 | Nitrile |  |
Binding Affinity |
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