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Target
Sodium/potassium-transporting ATPase subunit alpha-4/beta-1
Ligand
BDBM50254800
Substrate
n/a
Meas. Tech.
ChEBML_1686866
IC50
16000±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-4/beta-1
Synonyms:
N+/K+ ATPase alpha-4/beta-1
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1686866
Components:
This complex has 2 components.
Component 1
Name:
Sodium/potassium-transporting ATPase subunit alpha-4
Synonyms:
3.6.3.9 | AT1A4_RAT | Atp1a4 | Atp1al2 | N+/K+ ATPase alpha-4/beta-3 | Na(+)/K(+) ATPase alpha-4 subunit | Sodium pump subunit alpha-4 | Sodium/potassium-transporting ATPase subunit alpha-4
Type:
PROTEIN
Mol. Mass.:
113994.51
Organism:
Rattus norvegicus
Description:
ChEMBL_117736
Residue:
1028
Sequence:
MEPGKETAATSEQKPRPTLRASNTNRQPKVKRRKKDLEELKKEVVMDDHKLTLDELSAKYSVDLTKGLSVTDAQEILTLNGPNVLTPPPTTPEWIKFCKQLFGGFSLLLWTGSLLCFLAYGIHVSYYQENANKDNLYLGIVLSAVVIITGCFSYYQEAKSSKIMESFKTMVPQQALVIRDGEKMQINVRDVVLGDLVEVKGGDQVPADIRVIAAQGCKVDNSSLTGESEPQSRCPDCTHENPLETRNIIFFSTNCVEGTARGVVIATGDHTVMGRIASLTSGLTMGKTPIATEIEHFIHIITAVAVFLGVTFFFLSLILGYTWLDAVIFLIGIIVANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKTGTLTQNRMTVAHLWFDKTVYEADTSEEQTTGKTFPKSSDTWFYLARIAGLCNRADFKPHQESLPITKRTTTGDASESALLKFIEQSYSPVSEMRQKNPKVAEIPFNSTNKYQMSIHLLEDNSEAHVLLMKGAPERILDFCSSFLLNGQEYPMDEEMKTDFQNAYIELGGLGERVLGFCFLNLPSNFSKGFQFNTEELNFPMENLCFAGLISMIDPPRTAVPDAVSKCRSAGIKVIMVTGDHPITAKAIAKSVGIISEANETAEDIAARLNISISQVSNKSIKAIVVHGSELKDMDSGQLDNILKSYKEIVFARTSPQQKLIIVEGCQRLGAIVAVTGDGVNDSPALKKADIGIAMGITGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTLTSNIPEITPFLLFIVLSIPLPLGTITILCIDLGTDMVPAISLAYETPESDIMKRLPRNPKTDNLVNDRLIGMAYGQIGMIQALAGFFTYFVILAENGFKPLDLLGIRLYWDDTNLNDLEDTYGQQWTYEQRKVVEFTCQTAFFISIVIVQWADLIICKTRRNSLFKQGMKNKVLIFGLLEETILAACLSYIPGMDVALRMYPLKINWWFCALPYSVLIFIYDEVRKLIIRRRPGGWLEKETYY
  
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:
BDBM50254800
Synonyms:
CHEMBL4069491
Type:
Small organic molecule
Emp. Form.:
C29H47NO9
Mol. Mass.:
553.6848
SMILES:
[H][C@@]12C[C@@H](C[C@@]3(O)CC[C@]4([H])[C@]([H])([C@@H](C[C@]5(C)[C@H](CC[C@]45OCOC)C#N)OCOC)[C@@]13COC(C)(C)O2)OCOC |r|
Structure:
Search PDB for entries with ligand similarity: