Search and Browse
Download
Enter Data
| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Sodium/potassium-transporting ATPase subunit alpha-3/beta-1 | ||
| Ligand | BDBM50286739 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEBML_1686865 | ||
| IC50 | 31.0±n/a nM | ||
| Citation |  Syeda, SS; Sánchez, G; Hong, KH; Hawkinson, JE; Georg, GI; Blanco, G Design, Synthesis, and in Vitro and in Vivo Evaluation of Ouabain Analogues as Potent and Selective Na,K-ATPase?4 Isoform Inhibitors for Male Contraception. J Med Chem61:1800-1820 (2018) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Sodium/potassium-transporting ATPase subunit alpha-3/beta-1 | |||
| Name: | Sodium/potassium-transporting ATPase subunit alpha-3/beta-1 | ||
| Synonyms: | Na+/K+ ATPase alpha-3/beta-1 | ||
| Type: | n/a | ||
| Mol. Mass.: | n/a | ||
| Description: | ASSAY_ID of ChEMBL is 1686865 | ||
| Components: | This complex has 2 components. | ||
| Component 1 | |||
| Name: | Sodium/potassium-transporting ATPase subunit alpha-3 | ||
| Synonyms: | 3.6.3.9 | AT1A3_RAT | Atp1a3 | Na(+)/K(+) ATPase alpha(III) subunit | Na(+)/K(+) ATPase alpha-3 subunit | Na+/K+ ATPase alpha-3/beta-1 | Sodium pump subunit alpha-3 | Sodium/potassium-transporting ATPase subunit alpha-3 | ||
| Type: | PROTEIN | ||
| Mol. Mass.: | 111672.65 | ||
| Organism: | Rattus norvegicus | ||
| Description: | ChEMBL_117719 | ||
| Residue: | 1013 | ||
| Sequence: |
| ||
| Component 2 | |||
| Name: | Sodium/potassium-transporting ATPase subunit beta-1 | ||
| Synonyms: | AT1B1_RAT | Atp1b1 | N+/K+ ATPase alpha-4/beta-1 | Sodium/potassium-dependent ATPase subunit beta-1 | Sodium/potassium-transporting ATPase subunit beta-1 | ||
| Type: | PROTEIN | ||
| Mol. Mass.: | 35208.73 | ||
| Organism: | Rattus norvegicus | ||
| Description: | ChEMBL_117735 | ||
| Residue: | 304 | ||
| Sequence: |
| ||
| BDBM50286739 | |||
| n/a | |||
| Name | BDBM50286739 | ||
| Synonyms: | 4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one | 4-((1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one | 4-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one | 4-[(R)-1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one | 4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one | 4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one(Ouabain) | CHEMBL222863 | NSC-25485 | Ouabain | Ouabain4-[1,5,11,14-Tetrahydroxy-10-hydroxymethyl-13-methyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one | cid_439501 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C29H44O12 | ||
| Mol. Mass. | 584.6525 | ||
| SMILES | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O |r,t:33| | ||
| Structure | 
| ||