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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | DNA topoisomerase 4 subunit A/B | ||
| Ligand | BDBM50440321 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_982977 (CHEMBL2427061) | ||
| IC50 | 125±n/a nM | ||
| Citation |  Surivet, JP; Zumbrunn, C; Rueedi, G; Hubschwerlen, C; Bur, D; Bruyère, T; Locher, H; Ritz, D; Keck, W; Seiler, P; Kohl, C; Gauvin, JC; Mirre, A; Kaegi, V; Dos Santos, M; Gaertner, M; Delers, J; Enderlin-Paput, M; Boehme, M Design, synthesis, and characterization of novel tetrahydropyran-based bacterial topoisomerase inhibitors with potent anti-gram-positive activity. J Med Chem56:7396-415 (2013) [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: |
| ||
| BDBM50440321 | |||
| n/a | |||
| Name | BDBM50440321 | ||
| Synonyms: | CHEMBL2424893 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C24H26N6O3S | ||
| Mol. Mass. | 478.567 | ||
| SMILES | COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](CC3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r,wU:13.12,wD:16.19,(6.06,-13.06,;7.4,-13.83,;7.4,-15.37,;6.08,-16.14,;6.09,-17.67,;7.41,-18.43,;7.41,-19.97,;8.74,-20.74,;10.08,-19.97,;10.07,-18.42,;11.4,-17.64,;12.74,-18.41,;12.75,-19.95,;14.07,-17.63,;14.06,-16.09,;15.39,-15.32,;16.73,-16.09,;16.73,-17.63,;15.4,-18.4,;18.06,-15.32,;19.4,-16.08,;20.73,-15.31,;20.72,-13.78,;22.05,-13.01,;23.39,-13.77,;24.72,-13,;26.05,-13.78,;26.05,-15.32,;27.38,-16.09,;24.72,-16.08,;23.39,-15.32,;22.06,-16.09,;8.74,-17.66,;8.73,-16.13,)| | ||
| Structure | 
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