Ligand |
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| Ligand Name: sPBTZ169 | ||
| Canonical SMILES: [O-][N+](=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC1)S(=O)(=O)C1CCCCC1)C(F)(F)F | ||
| Standard InChI: InChI=1S/C19H21F3N4O5S2/c20-19(21,22)12-10-14-16(15(11-12)26(28)29)32-18(23-17(14)27)24-6-8-25(9-7-24)33(30,31)13-4-2-1-3-5-13/h10-11,13H,1-9H2 | ||
| HET Code: EQ8 | PubChem: 146001133 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H21F3N4O5S2 | Mol. Weight: 506.09055 | logP: 3.368 |
| HBD: 0 | HBA: 8 | |
| #Rotatable Bonds: 4 | TPSA: 113.72 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 387 | A | 22.84 | 9.72 | Nitroarene |  |
Binding Affinity |
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