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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | DNA topoisomerase 4 subunit A/B | ||
| Ligand | BDBM50597268 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_2223209 (CHEMBL5136543) | ||
| IC50 | 1700±n/a nM | ||
| Citation |  Lu, Y; Mann, CA; Nolan, S; Collins, JA; Parker, E; Papa, J; Vibhute, S; Jahanbakhsh, S; Thwaites, M; Hufnagel, D; Hazbón, MH; Moreno, J; Stedman, TT; Wittum, T; Wozniak, DJ; Osheroff, N; Yalowich, JC; Mitton-Fry, MJ 1,3-Dioxane-Linked Novel Bacterial Topoisomerase Inhibitors: Expanding Structural Diversity and the Antibacterial Spectrum. ACS Med Chem Lett13:955-963 (2022) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| DNA topoisomerase 4 subunit A/B | |||
| Name: | DNA topoisomerase 4 subunit A/B | ||
| Synonyms: | Topoisomerase IV | ||
| Type: | n/a | ||
| Mol. Mass.: | n/a | ||
| Description: | ASSAY_ID of ChEMBL is 2012758 | ||
| Components: | This complex has 2 components. | ||
| Component 1 | |||
| Name: | DNA topoisomerase 4 subunit A | ||
| Synonyms: | PARC_STAAU | Topoisomerase IV subunit A | grlA | parC | ||
| Type: | PROTEIN | ||
| Mol. Mass.: | 91040.14 | ||
| Organism: | Staphylococcus aureus | ||
| Description: | ChEMBL_340188 | ||
| Residue: | 800 | ||
| Sequence: |
| ||
| Component 2 | |||
| Name: | DNA topoisomerase 4 subunit B | ||
| Synonyms: | DNA topoisomerase 4 subunit B | DNA topoisomerase 4 subunit B (parE) | PARE_STAA8 | Topoisomerase IV subunit B | grlB | parE | ||
| Type: | Enzyme | ||
| Mol. Mass.: | 74365.92 | ||
| Organism: | Staphylococcus aureus | ||
| Description: | Q2FYS5 | ||
| Residue: | 663 | ||
| Sequence: |
| ||
| BDBM50597268 | |||
| n/a | |||
| Name | BDBM50597268 | ||
| Synonyms: | CHEMBL5171625 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C24H24FN3O7 | ||
| Mol. Mass. | 485.4617 | ||
| SMILES | [H][C@@]1(OC[C@@H](CO1)NC(=O)c1ccc2OCCOc2c1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wD:20.23,4.7,1.0,(-1.88,-.64,;-1.49,.84,;-.73,2.18,;.81,2.16,;1.57,.84,;.8,-.49,;-.72,-.48,;3.11,.83,;3.89,2.16,;3.12,3.5,;5.43,2.16,;6.19,.82,;7.72,.81,;8.5,2.15,;10.03,2.14,;10.81,3.47,;10.05,4.81,;8.5,4.82,;7.72,3.49,;6.19,3.49,;-3.01,.84,;-3.34,2.35,;-4.16,-.19,;-4.15,-1.73,;-2.82,-2.49,;-1.49,-1.71,;-2.81,-4.04,;-4.14,-4.81,;-5.48,-4.04,;-6.81,-4.82,;-8.15,-4.05,;-8.14,-2.5,;-9.48,-1.74,;-10.81,-2.51,;-6.81,-1.74,;-5.48,-2.5,)| | ||
| Structure | 
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