Reaction Details |
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Target | Sodium/potassium-transporting ATPase subunit alpha-3/beta-1 |
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Ligand | BDBM50255109 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEBML_1686865 |
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IC50 | >100000±n/a nM |
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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 |
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More Info.: | Get all data from this article, Assay Method |
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Sodium/potassium-transporting ATPase subunit alpha-3/beta-1 |
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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: | MGDKKDDKSSPKKSKAKERRDLDDLKKEVAMTEHKMSVEEVCRKYNTDCVQGLTHSKAQE
ILARDGPNALTPPPTTPEWVKFCRQLFGGFSILLWIGAILCFLAYGIQAGTEDDPSGDNL
YLGIVLAAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIREGEKMQVNAEEVVVGDL
VEIKGGDRVPADLRIISAHGCKVDNSSLTGESEPQTRSPDCTHDNPLETRNITFFSTNCV
EGTARGVVVATGDRTVMGRIATLASGLEVGKTPIAIEIEHFIQLITGVAVFLGVSFFILS
LILGYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGST
STICSDKTGTLTQNRMTVAHMWFDNQIHEADTTEDQSGTSFDKSSHTWVALSHIAGLCNR
AVFKGGQDNIPVLKRDVAGDASESALLKCIELSSGSVKLMRERNKKVAEIPFNSTNKYQL
SIHETEDPNDNRYLLVMKGAPERILDRCATILLQGKEQPLDEEMKEAFQNAYLELGGLGE
RVLGFCHYYLPEEQFPKGFAFDCDDVNFTTDNLCFVGLMSMIDPPRAAVPDAVGKCRSAG
IKVIMVTGDHPITAKAIAKGVGIISEGNETVEDIAARLNIPVSQVNPRDAKACVIHGTDL
KDFTSEQIDEILQNHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPALKKADI
GVAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTLTSNIPEITPF
LLFIMANIPLPLGTITILCIDLGTDMVPAISLAYEAAESDIMKRQPRNPRTDKLVNERLI
SMAYGQIGMIQALGGFFSYFVILAENGFLPGNLVGIRLNWDDRTVNDLEDSYGQQWTYEQ
RKVVEFTCHTAFFVSIVVVQWADLIICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSY
CPGMDVALRMYPLKPSWWFCAFPYSFLIFVYDEIRKLILRRNPGGWVEKETYY
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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: | MARGKAKEEGSWKKFIWNSEKKEFLGRTGGSWFKILLFYVIFYGCLAGIFIGTIQVMLLT
ISELKPTYQDRVAPPGLTQIPQIQKTEISFRPNDPKSYEAYVLNIIRFLEKYKDSAQKDD
MIFEDCGSMPSEPKERGEFNHERGERKVCRFKLDWLGNCSGLNDESYGYKEGKPCIIIKL
NRVLGFKPKPPKNESLETYPLTMKYNPNVLPVQCTGKRDEDKDKVGNIEYFGMGGFYGFP
LQYYPYYGKLLQPKYLQPLLAVQFTNLTLDTEIRIECKAYGENIGYSEKDRFQGRFDVKI
EVKS
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BDBM50255109 |
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n/a |
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Name | BDBM50255109 |
Synonyms: | CHEMBL4081196 |
Type | Small organic molecule |
Emp. Form. | C28H39N3O6 |
Mol. Mass. | 513.6258 |
SMILES | [H][C@@]12CC[C@]3(O)C[C@@H](O)C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)c1cn(Cc2ccccc2)nn1 |r| |
Structure |
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