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Target
Sodium/potassium-transporting ATPase subunit alpha-3/beta-1
Ligand
BDBM50255122
Substrate
n/a
Meas. Tech.
ChEBML_1686865
IC50
>100000±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 Chem 61:1800-1820 (2018) [PubMed]  Article 
Target
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:
MGDKKDDKSSPKKSKAKERRDLDDLKKEVAMTEHKMSVEEVCRKYNTDCVQGLTHSKAQEILARDGPNALTPPPTTPEWVKFCRQLFGGFSILLWIGAILCFLAYGIQAGTEDDPSGDNLYLGIVLAAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIREGEKMQVNAEEVVVGDLVEIKGGDRVPADLRIISAHGCKVDNSSLTGESEPQTRSPDCTHDNPLETRNITFFSTNCVEGTARGVVVATGDRTVMGRIATLASGLEVGKTPIAIEIEHFIQLITGVAVFLGVSFFILSLILGYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKTGTLTQNRMTVAHMWFDNQIHEADTTEDQSGTSFDKSSHTWVALSHIAGLCNRAVFKGGQDNIPVLKRDVAGDASESALLKCIELSSGSVKLMRERNKKVAEIPFNSTNKYQLSIHETEDPNDNRYLLVMKGAPERILDRCATILLQGKEQPLDEEMKEAFQNAYLELGGLGERVLGFCHYYLPEEQFPKGFAFDCDDVNFTTDNLCFVGLMSMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAKGVGIISEGNETVEDIAARLNIPVSQVNPRDAKACVIHGTDLKDFTSEQIDEILQNHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPALKKADIGVAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTLTSNIPEITPFLLFIMANIPLPLGTITILCIDLGTDMVPAISLAYEAAESDIMKRQPRNPRTDKLVNERLISMAYGQIGMIQALGGFFSYFVILAENGFLPGNLVGIRLNWDDRTVNDLEDSYGQQWTYEQRKVVEFTCHTAFFVSIVVVQWADLIICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMDVALRMYPLKPSWWFCAFPYSFLIFVYDEIRKLILRRNPGGWVEKETYY
  
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:
MARGKAKEEGSWKKFIWNSEKKEFLGRTGGSWFKILLFYVIFYGCLAGIFIGTIQVMLLTISELKPTYQDRVAPPGLTQIPQIQKTEISFRPNDPKSYEAYVLNIIRFLEKYKDSAQKDDMIFEDCGSMPSEPKERGEFNHERGERKVCRFKLDWLGNCSGLNDESYGYKEGKPCIIIKLNRVLGFKPKPPKNESLETYPLTMKYNPNVLPVQCTGKRDEDKDKVGNIEYFGMGGFYGFPLQYYPYYGKLLQPKYLQPLLAVQFTNLTLDTEIRIECKAYGENIGYSEKDRFQGRFDVKIEVKS
  
Inhibitor
Name:
BDBM50255122
Synonyms:
CHEMBL4059538
Type:
Small organic molecule
Emp. Form.:
C36H60O13
Mol. Mass.:
700.8538
SMILES:
[H][C@]12OC(C)(C)O[C@@]1([H])[C@]([H])(O[C@H]1C[C@@]3([H])OC(C)(C)OC[C@]33[C@@]4([H])[C@@H](C[C@]5(C)[C@@H](CO)CC[C@]5(O)[C@]4([H])CC[C@]3(O)C1)OCOC)O[C@@H](C)[C@@H]2OCOC |r|
Structure:
Search PDB for entries with ligand similarity: