BDBM50286739 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

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

InChI Key InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N

Data  2 KI  13 IC50

PDB links: 8 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50286739   

TargetSodium/potassium-transporting ATPase subunit alpha-2/beta-1(Homo sapiens (Human))
Weizmann Institute Of Science

LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataKi:  90nMAssay Description:Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...More data for this Ligand-Target Pair
TargetSodium/potassium-transporting ATPase subunit alpha-1/beta-1(Homo sapiens (Human))
Weizmann Institute Of Science

LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataKi:  97nMAssay Description:Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...More data for this Ligand-Target Pair
TargetKrueppel-like factor 5(Homo sapiens (Human))
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50:  29.7nMAssay Description:Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
TargetPotassium-transporting ATPase alpha chain 2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50:  2.00E+5nMAssay Description:Inhibitory activity of the compound against rat kidney Na+/K+ ATPase was determined by fiske subbarow methodMore data for this Ligand-Target Pair
In DepthDetails Article
TargetBile salt export pump(Homo sapiens (Human))
Astrazeneca

Curated by ChEMBL
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50: >1.00E+6nMAssay Description:Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSodium/potassium-transporting ATPase subunit alpha-3/beta-1(Rattus norvegicus)
University Of Minnesota

Curated by ChEMBL
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50:  31nMAssay Description:Inhibition of recombinant rat Na+/K+-ATPase alpha3/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrat...More data for this Ligand-Target Pair
TargetSodium/potassium-transporting ATPase subunit alpha-2/beta-1(Rattus norvegicus)
University Of Minnesota

Curated by ChEMBL
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50:  170nMAssay Description:Inhibition of recombinant rat Na+/K+-ATPase alpha2/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrat...More data for this Ligand-Target Pair
TargetSodium/potassium-transporting ATPase subunit alpha-1/beta-1(RAT)
University Of Minnesota

Curated by ChEMBL
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50:  4.30E+3nMAssay Description:Inhibition of recombinant rat Na+/K+-ATPase alpha1/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrat...More data for this Ligand-Target Pair
TargetSodium/potassium-transporting ATPase subunit alpha-4/beta-1(Rattus norvegicus)
University Of Minnesota

Curated by ChEMBL
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50:  4.30nMAssay Description:Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrat...More data for this Ligand-Target Pair
TargetSodium/potassium-transporting ATPase subunit alpha-4/beta-3(Rattus norvegicus)
University Of Minnesota

Curated by ChEMBL
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50:  1.80nMAssay Description:Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta3 expressed in baculovirus infected Sf9 cell membranes using [gamma-32P]ATP as substrate prein...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
University Of Minnesota

Curated by ChEMBL
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50:  5.80E+3nMAssay Description:Displacement of Tracer Red from human ERG expressed in cell membranes by fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Institut Pasteur Korea

LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50: <97nMAssay Description:Ten-point DRCs were generated for each drug. Vero cells were seeded at 1.2 × 104 cells per well in DMEM, supplemented with 2% FBS and 1× ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
University Of Illinois

Curated by ChEMBL
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50: >3.42E+5nMAssay Description:Inhibition of HIV1 RTMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSignal transducer and activator of transcription 3 [702-738,740-752](Homo sapiens (Human))
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50:  1.15E+3nMAssay Description:Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay
TargetSignal transducer and activator of transcription 1-alpha/beta(Homo sapiens (Human))
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandPNGBDBM50286739(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Affinity DataIC50: >5.57E+4nMAssay Description:Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...More data for this Ligand-Target Pair
In DepthDetails PCBioAssay