Ligand |
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| Ligand Name: K11017 | ||
| Canonical SMILES: C1COCCN1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCc2ccccc2)/C=C/S(=O)(=O)c3ccccc3 | ||
| Standard InChI: InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26+/m1/s1 | ||
| HET Code: C1P | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H37N3O5S | Mol. Weight: 527.2454 | logP: 3.5481 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 104.81 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 16.38 | 13.45 | Vinyl Sulfonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 13 nM |
| BindingDB | IC50 : 1-1.2 nM |