Ligand |
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| Ligand Name: PMX464 | ||
| Canonical SMILES: c1cccc(c12)sc(n2)C3(O)C=CC(=O)C=C3 | ||
| Standard InChI: InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H | ||
| HET Code: PX5 | PubChem: 482697 | |
| DrugBank: - | ChEMBL: CHEMBL151831 | |
| Molecular Formula: C13H9NO2S | Mol. Weight: 243.0354 | logP: 2.179 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 1 | TPSA: 50.19 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 37 | A | 22.81 | 10.94 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 6000 nM |