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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | DNA topoisomerase 4 subunit A/B | ||
| Ligand | BDBM50597277 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_2223209 (CHEMBL5136543) | ||
| IC50 | 2100±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: |
| ||
| BDBM50597277 | |||
| n/a | |||
| Name | BDBM50597277 | ||
| Synonyms: | CHEMBL5208691 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C23H22FN5O4S | ||
| Mol. Mass. | 483.515 | ||
| SMILES | Fc1cnc2ccc(=O)n3CC(C[C@H]4OC[C@@H](CO4)NCc4ccc5SCC(=O)Nc5n4)c1c23 |r,wU:13.12,wD:16.19,(-1.7,-2.51,;-3.04,-3.28,;-3.04,-4.82,;-4.37,-5.59,;-5.7,-4.82,;-7.03,-5.59,;-8.37,-4.82,;-8.37,-3.28,;-9.7,-2.51,;-7.03,-2.51,;-6.47,-1.08,;-4.93,-1.08,;-4.16,.25,;-2.62,.25,;-1.85,1.59,;-.31,1.59,;.46,.25,;-.31,-1.08,;-1.85,-1.08,;2,.25,;2.77,1.59,;4.31,1.59,;5.08,.25,;6.62,.25,;7.39,1.59,;8.92,1.59,;9.7,2.92,;8.93,4.26,;9.7,5.59,;7.38,4.26,;6.62,2.93,;5.08,2.93,;-4.37,-2.51,;-5.7,-3.28,)| | ||
| Structure | 
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