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PubMed code 24917667

Compile data set for download or QSAR
Found 36 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231660
PNG
(DMe (11))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(C)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C42H67NO12/c1-22-20-43(6)14-11-35(50-22)54-38-23(2)52-37(19-32(38)45)55-39-24(3)51-36(18-31(39)44)53-27-9-12-40(4)26(16-27)7-8-29-30(40)17-33(46)41(5)28(10-13-42(29,41)48)25-15-34(47)49-21-25/h15,22-24,26-33,35-39,44-46,48H,7-14,16-21H2,1-6H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
PDB

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UniProtKB/TrEMBL

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UniChem
Article
PubMed
15.6n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231659
PNG
(DEtDA (10))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCN)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H70N2O12/c1-23-21-45(15-13-44)14-10-36(52-23)56-39-24(2)54-38(20-33(39)47)57-40-25(3)53-37(19-32(40)46)55-28-8-11-41(4)27(17-28)6-7-30-31(41)18-34(48)42(5)29(9-12-43(30,42)50)26-16-35(49)51-22-26/h16,23-25,27-34,36-40,46-48,50H,6-15,17-22,44H2,1-5H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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16.7n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231661
PNG
(DEt (12))
Show SMILES CCN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C43H69NO12/c1-7-44-15-12-36(51-23(2)21-44)55-39-24(3)53-38(20-33(39)46)56-40-25(4)52-37(19-32(40)45)54-28-10-13-41(5)27(17-28)8-9-30-31(41)18-34(47)42(6)29(11-14-43(30,42)49)26-16-35(48)50-22-26/h16,23-25,27-34,36-40,45-47,49H,7-15,17-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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18.5n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231657
PNG
(DSCar (8))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)NC(N)=O)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C42H67N3O13/c1-21-19-45(44-39(43)50)13-10-34(53-21)57-37-22(2)55-36(18-31(37)47)58-38-23(3)54-35(17-30(38)46)56-26-8-11-40(4)25(15-26)6-7-28-29(40)16-32(48)41(5)27(9-12-42(28,41)51)24-14-33(49)52-20-24/h14,21-23,25-32,34-38,46-48,51H,6-13,15-20H2,1-5H3,(H3,43,44,50)/t21?,22-,23-,25?,26-,27+,28?,29?,30-,31-,32-,34?,35-,36-,37+,38+,40-,41-,42-/m0/s1
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20n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231653
PNG
(DGlyN (4))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(N)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H68N2O13/c1-22-19-45(20-34(44)49)13-10-36(53-22)57-39-23(2)55-38(18-32(39)47)58-40-24(3)54-37(17-31(40)46)56-27-8-11-41(4)26(15-27)6-7-29-30(41)16-33(48)42(5)28(9-12-43(29,42)51)25-14-35(50)52-21-25/h14,22-24,26-33,36-40,46-48,51H,6-13,15-21H2,1-5H3,(H2,44,49)/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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20.4n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231651
PNG
(DGly (2))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H67NO14/c1-22-19-44(20-34(48)49)13-10-36(53-22)57-39-23(2)55-38(18-32(39)46)58-40-24(3)54-37(17-31(40)45)56-27-8-11-41(4)26(15-27)6-7-29-30(41)16-33(47)42(5)28(9-12-43(29,42)51)25-14-35(50)52-21-25/h14,22-24,26-33,36-40,45-47,51H,6-13,15-21H2,1-5H3,(H,48,49)/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
PDB

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25n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231664
PNG
(DbisGly (14))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C(CC(O)=O)CC(O)=O)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C46H71NO16/c1-23-21-47(28(16-36(51)52)17-37(53)54)13-10-39(58-23)62-42-24(2)60-41(20-34(42)49)63-43-25(3)59-40(19-33(43)48)61-29-8-11-44(4)27(15-29)6-7-31-32(44)18-35(50)45(5)30(9-12-46(31,45)56)26-14-38(55)57-22-26/h14,23-25,27-35,39-43,48-50,56H,6-13,15-22H2,1-5H3,(H,51,52)(H,53,54)/t23?,24-,25-,27?,29-,30+,31?,32?,33-,34-,35-,39?,40-,41-,42+,43+,44-,45-,46-/m0/s1
PDB

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34.9n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231662
PNG
(DMeCF3 (13))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(F)(F)F)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H66F3NO12/c1-22-19-47(21-43(44,45)46)13-10-35(54-22)58-38-23(2)56-37(18-32(38)49)59-39-24(3)55-36(17-31(39)48)57-27-8-11-40(4)26(15-27)6-7-29-30(40)16-33(50)41(5)28(9-12-42(29,41)52)25-14-34(51)53-20-25/h14,22-24,26-33,35-39,48-50,52H,6-13,15-21H2,1-5H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
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44n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231658
PNG
(DPrN (9))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCC(N)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H70N2O13/c1-23-21-46(14-10-35(45)50)15-11-37(54-23)58-40-24(2)56-39(20-33(40)48)59-41-25(3)55-38(19-32(41)47)57-28-8-12-42(4)27(17-28)6-7-30-31(42)18-34(49)43(5)29(9-13-44(30,43)52)26-16-36(51)53-22-26/h16,23-25,27-34,37-41,47-49,52H,6-15,17-22H2,1-5H3,(H2,45,50)/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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47n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231661
PNG
(DEt (12))
Show SMILES CCN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C43H69NO12/c1-7-44-15-12-36(51-23(2)21-44)55-39-24(3)53-38(20-33(39)46)56-40-25(4)52-37(19-32(40)45)54-28-10-13-41(5)27(17-28)8-9-30-31(41)18-34(47)42(6)29(11-14-43(30,42)49)26-16-35(48)50-22-26/h16,23-25,27-34,36-40,45-47,49H,7-15,17-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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53n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM46355
PNG
(DIGOXIN | MLS000069819 | SMR000059217 | cid_272438...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
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55n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231654
PNG
(DAlaN (5))
Show SMILES CC(N1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1)C(N)=O
Show InChI InChI=1S/C44H70N2O13/c1-22-20-46(23(2)41(45)51)14-11-36(54-22)58-39-24(3)56-38(19-33(39)48)59-40-25(4)55-37(18-32(40)47)57-28-9-12-42(5)27(16-28)7-8-30-31(42)17-34(49)43(6)29(10-13-44(30,43)52)26-15-35(50)53-21-26/h15,22-25,27-34,36-40,47-49,52H,7-14,16-21H2,1-6H3,(H2,45,51)/t22?,23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,42-,43-,44-/m0/s1
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67n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231659
PNG
(DEtDA (10))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCN)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H70N2O12/c1-23-21-45(15-13-44)14-10-36(52-23)56-39-24(2)54-38(20-33(39)47)57-40-25(3)53-37(19-32(40)46)55-28-8-11-41(4)27(17-28)6-7-30-31(41)18-34(48)42(5)29(9-12-43(30,42)50)26-16-35(49)51-22-26/h16,23-25,27-34,36-40,46-48,50H,6-15,17-22,44H2,1-5H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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PubMed
69n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231663
PNG
(Dbis | Digoxigenin bis-digitoxoside)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H]1C
Show InChI InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1
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74n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231664
PNG
(DbisGly (14))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C(CC(O)=O)CC(O)=O)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C46H71NO16/c1-23-21-47(28(16-36(51)52)17-37(53)54)13-10-39(58-23)62-42-24(2)60-41(20-34(42)49)63-43-25(3)59-40(19-33(43)48)61-29-8-11-44(4)27(15-29)6-7-31-32(44)18-35(50)45(5)30(9-12-46(31,45)56)26-14-38(55)57-22-26/h14,23-25,27-35,39-43,48-50,56H,6-13,15-22H2,1-5H3,(H,51,52)(H,53,54)/t23?,24-,25-,27?,29-,30+,31?,32?,33-,34-,35-,39?,40-,41-,42+,43+,44-,45-,46-/m0/s1
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80n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show 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
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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90n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show 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
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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97n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231660
PNG
(DMe (11))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(C)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C42H67NO12/c1-22-20-43(6)14-11-35(50-22)54-38-23(2)52-37(19-32(38)45)55-39-24(3)51-36(18-31(39)44)53-27-9-12-40(4)26(16-27)7-8-29-30(40)17-33(46)41(5)28(10-13-42(29,41)48)25-15-34(47)49-21-25/h15,22-24,26-33,35-39,44-46,48H,7-14,16-21H2,1-6H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
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101n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231657
PNG
(DSCar (8))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)NC(N)=O)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C42H67N3O13/c1-21-19-45(44-39(43)50)13-10-34(53-21)57-37-22(2)55-36(18-31(37)47)58-38-23(3)54-35(17-30(38)46)56-26-8-11-40(4)25(15-26)6-7-28-29(40)16-32(48)41(5)27(9-12-42(28,41)51)24-14-33(49)52-20-24/h14,21-23,25-32,34-38,46-48,51H,6-13,15-20H2,1-5H3,(H3,43,44,50)/t21?,22-,23-,25?,26-,27+,28?,29?,30-,31-,32-,34?,35-,36-,37+,38+,40-,41-,42-/m0/s1
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102n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231651
PNG
(DGly (2))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(O)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H67NO14/c1-22-19-44(20-34(48)49)13-10-36(53-22)57-39-23(2)55-38(18-32(39)46)58-40-24(3)54-37(17-31(40)45)56-27-8-11-41(4)26(15-27)6-7-29-30(41)16-33(47)42(5)28(9-12-43(29,42)51)25-14-35(50)52-21-25/h14,22-24,26-33,36-40,45-47,51H,6-13,15-21H2,1-5H3,(H,48,49)/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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124n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231652
PNG
(DGlMe (3))
Show SMILES COC(=O)CN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C44H69NO14/c1-23-20-45(21-36(50)52-6)14-11-37(54-23)58-40-24(2)56-39(19-33(40)47)59-41-25(3)55-38(18-32(41)46)57-28-9-12-42(4)27(16-28)7-8-30-31(42)17-34(48)43(5)29(10-13-44(30,43)51)26-15-35(49)53-22-26/h15,23-25,27-34,37-41,46-48,51H,7-14,16-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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128n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM225707
PNG
(CS337 | Digoxigenin)
Show SMILES C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1
Show InChI InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
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130n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231650
PNG
(DOH (1))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C41H65NO13/c1-21-19-42(48)13-10-34(50-21)54-37-22(2)52-36(18-31(37)44)55-38-23(3)51-35(17-30(38)43)53-26-8-11-39(4)25(15-26)6-7-28-29(39)16-32(45)40(5)27(9-12-41(28,40)47)24-14-33(46)49-20-24/h14,21-23,25-32,34-38,43-45,47-48H,6-13,15-20H2,1-5H3/t21?,22-,23-,25?,26-,27+,28?,29?,30-,31-,32-,34?,35-,36-,37+,38+,39-,40-,41-/m0/s1
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134n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM225707
PNG
(CS337 | Digoxigenin)
Show SMILES C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1
Show InChI InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
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139n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231656
PNG
(DSerN (7))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C(CO)C(N)=O)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H70N2O14/c1-22-19-46(31(20-47)41(45)52)13-10-36(55-22)59-39-23(2)57-38(18-33(39)49)60-40-24(3)56-37(17-32(40)48)58-27-8-11-42(4)26(15-27)6-7-29-30(42)16-34(50)43(5)28(9-12-44(29,43)53)25-14-35(51)54-21-25/h14,22-24,26-34,36-40,47-50,53H,6-13,15-21H2,1-5H3,(H2,45,52)/t22?,23-,24-,26?,27-,28+,29?,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,42-,43-,44-/m0/s1
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144n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α2β1


(Homo sapiens (Human))
BDBM231655
PNG
(DSer (6))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C(CO)C(O)=O)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H69NO15/c1-22-19-45(31(20-46)41(51)52)13-10-36(55-22)59-39-23(2)57-38(18-33(39)48)60-40-24(3)56-37(17-32(40)47)58-27-8-11-42(4)26(15-27)6-7-29-30(42)16-34(49)43(5)28(9-12-44(29,43)53)25-14-35(50)54-21-25/h14,22-24,26-34,36-40,46-49,53H,6-13,15-21H2,1-5H3,(H,51,52)/t22?,23-,24-,26?,27-,28+,29?,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,42-,43-,44-/m0/s1
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145n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231653
PNG
(DGlyN (4))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(N)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H68N2O13/c1-22-19-45(20-34(44)49)13-10-36(53-22)57-39-23(2)55-38(18-32(39)47)58-40-24(3)54-37(17-31(40)46)56-27-8-11-41(4)26(15-27)6-7-29-30(41)16-33(48)42(5)28(9-12-43(29,42)51)25-14-35(50)52-21-25/h14,22-24,26-33,36-40,46-48,51H,6-13,15-21H2,1-5H3,(H2,44,49)/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,36?,37-,38-,39+,40+,41-,42-,43-/m0/s1
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152n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM46355
PNG
(DIGOXIN | MLS000069819 | SMR000059217 | cid_272438...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
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189n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231663
PNG
(Dbis | Digoxigenin bis-digitoxoside)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H]1C
Show InChI InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1
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196n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231662
PNG
(DMeCF3 (13))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(F)(F)F)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C43H66F3NO12/c1-22-19-47(21-43(44,45)46)13-10-35(54-22)58-38-23(2)56-37(18-32(38)49)59-39-24(3)55-36(17-31(39)48)57-27-8-11-40(4)26(15-27)6-7-29-30(40)16-33(50)41(5)28(9-12-42(29,41)52)25-14-34(51)53-20-25/h14,22-24,26-33,35-39,48-50,52H,6-13,15-21H2,1-5H3/t22?,23-,24-,26?,27-,28+,29?,30?,31-,32-,33-,35?,36-,37-,38+,39+,40-,41-,42-/m0/s1
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199n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231654
PNG
(DAlaN (5))
Show SMILES CC(N1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1)C(N)=O
Show InChI InChI=1S/C44H70N2O13/c1-22-20-46(23(2)41(45)51)14-11-36(54-22)58-39-24(3)56-38(19-33(39)48)59-40-25(4)55-37(18-32(40)47)57-28-9-12-42(5)27(16-28)7-8-30-31(42)17-34(49)43(6)29(10-13-44(30,43)52)26-15-35(50)53-21-26/h15,22-25,27-34,36-40,47-49,52H,7-14,16-21H2,1-6H3,(H2,45,51)/t22?,23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,42-,43-,44-/m0/s1
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232n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231656
PNG
(DSerN (7))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C(CO)C(N)=O)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H70N2O14/c1-22-19-46(31(20-47)41(45)52)13-10-36(55-22)59-39-23(2)57-38(18-33(39)49)60-40-24(3)56-37(17-32(40)48)58-27-8-11-42(4)26(15-27)6-7-29-30(42)16-34(50)43(5)28(9-12-44(29,43)53)25-14-35(51)54-21-25/h14,22-24,26-34,36-40,47-50,53H,6-13,15-21H2,1-5H3,(H2,45,52)/t22?,23-,24-,26?,27-,28+,29?,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,42-,43-,44-/m0/s1
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242n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231658
PNG
(DPrN (9))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CCC(N)=O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H70N2O13/c1-23-21-46(14-10-35(45)50)15-11-37(54-23)58-40-24(2)56-39(20-33(40)48)59-41-25(3)55-38(19-32(41)47)57-28-8-12-42(4)27(17-28)6-7-30-31(42)18-34(49)43(5)29(9-13-44(30,43)52)26-16-36(51)53-22-26/h16,23-25,27-34,37-41,47-49,52H,6-15,17-22H2,1-5H3,(H2,45,50)/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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249n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231650
PNG
(DOH (1))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(O)CC(C)O2)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C41H65NO13/c1-21-19-42(48)13-10-34(50-21)54-37-22(2)52-36(18-31(37)44)55-38-23(3)51-35(17-30(38)43)53-26-8-11-39(4)25(15-26)6-7-28-29(39)16-32(45)40(5)27(9-12-41(28,40)47)24-14-33(46)49-20-24/h14,21-23,25-32,34-38,43-45,47-48H,6-13,15-20H2,1-5H3/t21?,22-,23-,25?,26-,27+,28?,29?,30-,31-,32-,34?,35-,36-,37+,38+,39-,40-,41-/m0/s1
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311n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231655
PNG
(DSer (6))
Show SMILES C[C@@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](OC2CCN(CC(C)O2)C(CO)C(O)=O)[C@H](C)O1)O[C@H]1CC[C@@]2(C)C(CCC3C2C[C@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C44H69NO15/c1-22-19-45(31(20-46)41(51)52)13-10-36(55-22)59-39-23(2)57-38(18-33(39)48)60-40-24(3)56-37(17-32(40)47)58-27-8-11-42(4)26(15-27)6-7-29-30(42)16-34(49)43(5)28(9-12-44(29,43)53)25-14-35(50)54-21-25/h14,22-24,26-34,36-40,46-49,53H,6-13,15-21H2,1-5H3,(H,51,52)/t22?,23-,24-,26?,27-,28+,29?,30?,31?,32-,33-,34-,36?,37-,38-,39+,40+,42-,43-,44-/m0/s1
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316n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
Na,K-ATPase α1β1


(Homo sapiens (Human))
BDBM231652
PNG
(DGlMe (3))
Show SMILES COC(=O)CN1CCC(O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@H](O)[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)C4)O[C@H]3C)O[C@H]2C)OC(C)C1
Show InChI InChI=1S/C44H69NO14/c1-23-20-45(21-36(50)52-6)14-11-37(54-23)58-40-24(2)56-39(19-33(40)47)59-41-25(3)55-38(18-32(41)46)57-28-9-12-42(4)27(16-28)7-8-30-31(42)17-34(48)43(5)29(10-13-44(30,43)51)26-15-35(49)53-22-26/h15,23-25,27-34,37-41,46-48,51H,7-14,16-22H2,1-6H3/t23?,24-,25-,27?,28-,29+,30?,31?,32-,33-,34-,37?,38-,39-,40+,41+,42-,43-,44-/m0/s1
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540n/an/an/an/an/an/an/an/a



Weizmann Institute of Science



Assay Description
Inhibition of Na,K-ATPase activity of the detergent-soluble α1β1, α2β1, and α3β1 complexes by CGs was done exactly as d...


J Biol Chem 289: 21153-62 (2014)


Article DOI: 10.1074/jbc.M114.557629
BindingDB Entry DOI: 10.7270/Q2G44P6T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%