Reaction Details |
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Target | Sodium/potassium-transporting ATPase subunit alpha-1/beta-1 |
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Ligand | BDBM50255111 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_1686862 (CHEMBL4037341) |
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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-1/beta-1 |
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Name: | Sodium/potassium-transporting ATPase subunit alpha-1/beta-1 |
Synonyms: | Na+/K+ ATPase alpha-1/beta-1 |
Type: | n/a |
Mol. Mass.: | n/a |
Description: | ASSAY_ID of ChEMBL is 1686862 |
Components: | This complex has 2 components. |
Component 1 |
Name: | Sodium/potassium-transporting ATPase subunit alpha-1 |
Synonyms: | AT1A1_RAT | ATPase (Na+, K+) | Atp1a1 | Na+/K+ ATPase alpha-1/beta-1 | Sodium/potassium-transporting ATPase subunit alpha-1 |
Type: | Enzyme Catalytic Domain |
Mol. Mass.: | 113035.86 |
Organism: | RAT |
Description: | P06685 |
Residue: | 1023 |
Sequence: | MGKGVGRDKYEPAAVSEHGDKKSKKAKKERDMDELKKEVSMDDHKLSLDELHRKYGTDLS
RGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIRSA
TEEEPPNDDLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSI
NAEDVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETR
NIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAEEIEHFIHLITGVAV
FLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLTAKRMARKNCLVKN
LEAVETLGSTSTICSDKTGTLTQNRMTVAHMWFDNQIHEADTTENQSGVSFDKTSATWFA
LSRIAGLCNRAVFQANQENLPILKRAVAGDASESALLKCIEVCCGSVMEMREKYTKIVEI
PFNSTNKYQLSIHKNPNASEPKHLLVMKGAPERILDRCSSILLHGKEQPLDEELKDAFQN
AYLELGGLGERVLGFCHLLLPDEQFPEGFQFDTDEVNFPVDNLCFVGLISMIDPPRAAVP
DAVGKCRSAGIKVIMVTGDHPITAKAIAKGVGIISEGNETVEDIAARLNIPVNQVNPRDA
KACVVHGSDLKDMTSEELDDILRYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVN
DSPALKKADIGVAMGIVGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTL
TSNIPEITPFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQAESDIMKRQPRNPK
TDKLVNERLISMAYGQIGMIQALGGFFTYFVILAENGFLPFHLLGIRETWDDRWINDVED
SYGQQWTYEQRKIVEFTCHTAFFVSIVVVQWADLVICKTRRNSVFQQGMKNKILIFGLFE
ETALAAFLSYCPGMGAALRMYPLKPTWWFCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKE
TYY
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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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BDBM50255111 |
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n/a |
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Name | BDBM50255111 |
Synonyms: | CHEMBL4092961 |
Type | Small organic molecule |
Emp. Form. | C29H50O10 |
Mol. Mass. | 558.7013 |
SMILES | [H][C@@]12C[C@@H](C[C@@]3(O)CC[C@]4([H])[C@]([H])([C@@H](C[C@]5(C)[C@@H](CO)CC[C@]45OCOC)OCOC)[C@@]13COC(C)(C)O2)OCOC |r| |
Structure |
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