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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | DNA topoisomerase 4 subunit A/B | ||
| Ligand | BDBM50577574 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_2130603 (CHEMBL4840032) | ||
| IC50 | 4100±n/a nM | ||
| Citation |  Lu, Y; Vibhute, S; Li, L; Okumu, A; Ratigan, SC; Nolan, S; Papa, JL; Mann, CA; English, A; Chen, A; Seffernick, JT; Koci, B; Duncan, LR; Roth, B; Cummings, JE; Slayden, RA; Lindert, S; McElroy, CA; Wozniak, DJ; Yalowich, J; Mitton-Fry, MJ Optimization of TopoIV Potency, ADMET Properties, and hERG Inhibition of 5-Amino-1,3-dioxane-Linked Novel Bacterial Topoisomerase Inhibitors: Identification of a Lead with J Med Chem64:15214-15249 (2021) [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: |
| ||
| BDBM50577574 | |||
| n/a | |||
| Name | BDBM50577574 | ||
| Synonyms: | CHEMBL4872821 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C24H27FN2O4 | ||
| Mol. Mass. | 426.4806 | ||
| SMILES | [H][C@@]1(OC[C@@H](CO1)NCc1ccc(C)cc1)[C@@H](O)Cc1c(F)cnc2ccc(OC)cc12 |r,wU:16.18,wD:4.7,1.0,(66.94,-11.75,;65.61,-10.99,;64.27,-10.24,;64.27,-8.69,;65.6,-7.92,;66.94,-8.69,;66.94,-10.22,;65.6,-6.38,;66.93,-5.61,;68.27,-6.37,;68.27,-7.91,;69.6,-8.68,;70.93,-7.9,;72.26,-8.67,;70.93,-6.36,;69.59,-5.6,;65.61,-12.53,;66.96,-13.29,;64.3,-13.31,;64.3,-14.85,;65.63,-15.61,;66.96,-14.83,;65.63,-17.16,;64.31,-17.93,;62.97,-17.16,;61.64,-17.94,;60.31,-17.17,;60.31,-15.63,;58.97,-14.86,;58.97,-13.32,;61.64,-14.86,;62.97,-15.62,)| | ||
| Structure | 
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