Ligand |
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| Ligand Name: K11777 | ||
| Canonical SMILES: c1ccccc1CC(=O)N[C@@H](CCc2ccccc2)/C=C/S(=O)(=O)c3ccccc3 | ||
| Standard InChI: InChI=1S/C25H25NO3S/c27-25(20-22-12-6-2-7-13-22)26-23(17-16-21-10-4-1-5-11-21)18-19-30(28,29)24-14-8-3-9-15-24/h1-15,18-19,23H,16-17,20H2,(H,26,27)/b19-18+/t23-/m0/s1 | ||
| HET Code: D1R | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H25NO3S | Mol. Weight: 419.15552 | logP: 4.3343 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 9 | TPSA: 63.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | C | 16.2 | 14.01 | Vinyl Sulfonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 1930 nM |