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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](CC[C@]5(O)[C@]4([H])CC[C@]3(O)C1)C(O)c1cn(Cc3ccc(F)cc3)nn1)OCOC)O[C@@H](C)[C@@H]2OCOC

InChI Key: InChIKey=QKIGKDWTIIZXBI-JEKCQUITSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50255117   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sodium/potassium-transporting ATPase subunit alpha-4/beta-1


(Rattus norvegicus)		BDBM50255117
PNG
(CHEMBL4072996)
Show 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](CC[C@]5(O)[C@]4([H])CC[C@]3(O)C1)C(O)c1cn(Cc3ccc(F)cc3)nn1)OCOC)O[C@@H](C)[C@@H]2OCOC |r|
Show InChI InChI=1S/C45H66FN3O13/c1-25-36(56-24-54-8)37-38(62-41(4,5)61-37)39(58-25)59-28-17-33-44(22-57-40(2,3)60-33)34-29(13-15-43(44,51)18-28)45(52)16-14-30(42(45,6)19-32(34)55-23-53-7)35(50)31-21-49(48-47-31)20-26-9-11-27(46)12-10-26/h9-12,21,25,28-30,32-39,50-52H,13-20,22-24H2,1-8H3/t25-,28-,29+,30+,32+,33+,34+,35?,36-,37+,38+,39-,42+,43-,44+,45-/m0/s1
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Article
PubMed
n/an/a 1.20n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrat...

J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
BindingDB Entry DOI: 10.7270/Q2T43WJH
More data for this
Ligand-Target Pair