Ligand |
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| Ligand Name: SNJ-1945 | ||
| Canonical SMILES: COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)C(=O)NC1CC1)Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C25H37N3O7/c1-17(2)15-21(28-25(32)35-14-13-34-12-11-33-3)23(30)27-20(16-18-7-5-4-6-8-18)22(29)24(31)26-19-9-10-19/h4-8,17,19-21H,9-16H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21-/m0/s1 | ||
| HET Code: D7G | PubChem: 6857712 | |
| DrugBank: - | ChEMBL: CHEMBL475920 | |
| Molecular Formula: C25H37N3O7 | Mol. Weight: 491.26315 | logP: 1.3655 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 16 | TPSA: 132.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 115 | A | 19.92 | 14.03 | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 170 nM |