Ligand |
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| Ligand Name: N-{4-[(1E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethene-1-sulfonamide | ||
| Canonical SMILES: Oc1c(C)cc(cc1C)/C=C/c2ccc(cc2)NS(=O)(=O)C=C | ||
| Standard InChI: InChI=1S/C18H19NO3S/c1-4-23(21,22)19-17-9-7-15(8-10-17)5-6-16-11-13(2)18(20)14(3)12-16/h4-12,19-20H,1H2,2-3H3/b6-5+ | ||
| HET Code: 18J | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H19NO3S | Mol. Weight: 329.10855 | logP: 4.06464 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 66.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | LYS 15 | A | 62.24 | 10.4 | Vinyl Sulfonyl |  |
Binding Affinity |
|
| Database Name | Value |
| Binding MOAD | Ki : 1200 nM |