Ligand |
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| Ligand Name: CLIK148 | ||
| Canonical SMILES: c1ccccc1C[C@H](C(=O)N(C)C)NC(=O)[C@H]2O[C@@H]2C(=O)NCCc3ccccn3 | ||
| Standard InChI: InChI=1S/C22H26N4O4/c1-26(2)22(29)17(14-15-8-4-3-5-9-15)25-21(28)19-18(30-19)20(27)24-13-11-16-10-6-7-12-23-16/h3-10,12,17-19H,11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1 | ||
| HET Code: C48 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H26N4O4 | Mol. Weight: 410.1954 | logP: 0.3234 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 103.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 25 | A | 15.97 | 13.67 | Epoxide |  |
Binding Affinity |
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