Ligand |
||
 | ||
| Ligand Name: PBTZ169 | ||
| Canonical SMILES: [O-][N+](=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC2CCCCC2)CC1)C(F)(F)F | ||
| Standard InChI: InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2 | ||
| HET Code: 26J | PubChem: 57331386 | |
| DrugBank: DB14821 | ChEMBL: CHEMBL3330226 | |
| Molecular Formula: C20H23F3N4O3S | Mol. Weight: 456.1443 | logP: 4.2858 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 4 | TPSA: 79.58 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 387 | A | 24.77 | 11.83 | Nitroarene |  |
Binding Affinity |
||
- |