Ligand |
||
 | ||
| Ligand Name: 2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione | ||
| Canonical SMILES: c1ccccc1SC(C(=O)c(c23)cccc2)=C(C3=O)N4CCN(C)CC4 | ||
| Standard InChI: InChI=1S/C21H20N2O2S/c1-22-11-13-23(14-12-22)18-19(24)16-9-5-6-10-17(16)20(25)21(18)26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 | ||
| HET Code: 9SV | PubChem: 92131160 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H20N2O2S | Mol. Weight: 364.12454 | logP: 3.3169 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 40.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 311 | A | 87.33 | - | Beta-Sulfanylvinyl Carbonyl |  |
Binding Affinity |
||
- |