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PubMed code 26122772

Compile data set for download or QSAR
Found 5 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
Sodium/potassium-transporting ATPase subunit alpha-1


(Homo sapiens (Human))		BDBM46355
PNG
(DIGOXIN | MLS000069819 | SMR000059217 | US10668094...)
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 |t:46|
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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n/an/a 290n/an/an/an/an/an/a



Universidade Federal de S£o Jo£o Del Rei

Curated by ChEMBL


Assay Description
Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi release after 1 hr by colorimetric method

Bioorg Med Chem 23: 4397-404 (2015)


Article DOI: 10.1016/j.bmc.2015.06.028
BindingDB Entry DOI: 10.7270/Q2MG7R8C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium/potassium-transporting ATPase subunit alpha-1


(Homo sapiens (Human))		BDBM50096255
PNG
(CHEMBL3594278)
Show SMILES [H][C@@]1(C[C@H](O)[C@H](O[C@@]2([H])C[C@H](O)[C@H](O[C@@]3([H])C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)O\C2=C/c2ccc(F)cc2)C1 |r,t:60|
Show InChI InChI=1S/C35H52N6O5/c1-4-23(3)31-35(46)41-19-12-11-17-30(41)34(45)37-27(15-8-6-7-13-25(42)5-2)32(43)38-28(33(44)39-31)21-24-22-40(20-18-36)29-16-10-9-14-26(24)29/h9-10,14,16,22-23,27-28,30-31H,4-8,11-13,15,17-21,36H2,1-3H3,(H,37,45)(H,38,43)(H,39,44)/t23?,27-,28-,30+,31-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Universidade Federal de S£o Jo£o Del Rei

Curated by ChEMBL


Assay Description
Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi release after 1 hr by colorimetric method

Bioorg Med Chem 23: 4397-404 (2015)


Article DOI: 10.1016/j.bmc.2015.06.028
BindingDB Entry DOI: 10.7270/Q2MG7R8C
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Homo sapiens (Human))		BDBM50096254
PNG
(CHEMBL3594276)
Show SMILES [H][C@@]1(C[C@H](O)[C@H](O[C@@]2([H])C[C@H](O)[C@H](O[C@@]3([H])C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)O\C2=C/c2ccc(OC)cc2)C1 |r,t:60|
Show InChI InChI=1S/C33H45N5O6/c1-4-20(3)27-33(44)38-18-12-11-17-26(38)31(42)35-25(16-8-6-7-13-21(39)5-2)30(41)37-28(32(43)36-27)23-19-34-24-15-10-9-14-22(24)29(23)40/h9-10,14-15,19-20,25-28H,4-8,11-13,16-18H2,1-3H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t20?,25-,26+,27-,28+/m0/s1
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n/an/a 570n/an/an/an/an/an/a



Universidade Federal de S£o Jo£o Del Rei

Curated by ChEMBL


Assay Description
Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi release after 1 hr by colorimetric method

Bioorg Med Chem 23: 4397-404 (2015)


Article DOI: 10.1016/j.bmc.2015.06.028
BindingDB Entry DOI: 10.7270/Q2MG7R8C
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Homo sapiens (Human))		BDBM50096256
PNG
(CHEMBL3594279)
Show SMILES [H][C@@]1(C[C@H](O)[C@H](O[C@@]2([H])C[C@H](O)[C@H](O[C@@]3([H])C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)O\C2=C/c2ccc(cc2)N(C)C)C1 |r,t:60|
Show InChI InChI=1S/C50H73NO14/c1-25-45(57)36(52)22-43(59-25)64-47-27(3)61-44(24-38(47)54)65-46-26(2)60-42(23-37(46)53)62-31-14-16-48(4)29(19-31)10-13-34-35(48)21-40(55)49(5)33(15-17-50(34,49)58)32-20-41(56)63-39(32)18-28-8-11-30(12-9-28)51(6)7/h8-9,11-12,18,20,25-27,29,31,33-38,40,42-47,52-55,57-58H,10,13-17,19,21-24H2,1-7H3/b39-18-/t25-,26-,27-,29-,31+,33-,34-,35+,36+,37+,38+,40-,42+,43+,44+,45-,46-,47-,48+,49+,50+/m1/s1
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n/an/a 9.80E+3n/an/an/an/an/an/a



Universidade Federal de S£o Jo£o Del Rei

Curated by ChEMBL


Assay Description
Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi release after 1 hr by colorimetric method

Bioorg Med Chem 23: 4397-404 (2015)


Article DOI: 10.1016/j.bmc.2015.06.028
BindingDB Entry DOI: 10.7270/Q2MG7R8C
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Homo sapiens (Human))		BDBM50096257
PNG
(CHEMBL3594280)
Show SMILES [H][C@@]1(C[C@H](O)[C@H](O[C@@]2([H])C[C@H](O)[C@H](O[C@@]3([H])C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)O\C2=C/c2cccc(c2)[N+]([O-])=O)C1 |r,t:60|
Show InChI InChI=1S/C48H67NO16/c1-23-43(55)34(50)20-41(59-23)64-45-25(3)61-42(22-36(45)52)65-44-24(2)60-40(21-35(44)51)62-29-11-13-46(4)27(17-29)9-10-32-33(46)19-38(53)47(5)31(12-14-48(32,47)56)30-18-39(54)63-37(30)16-26-7-6-8-28(15-26)49(57)58/h6-8,15-16,18,23-25,27,29,31-36,38,40-45,50-53,55-56H,9-14,17,19-22H2,1-5H3/b37-16-/t23-,24-,25-,27-,29+,31-,32-,33+,34+,35+,36+,38-,40+,41+,42+,43-,44-,45-,46+,47+,48+/m1/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Universidade Federal de S£o Jo£o Del Rei

Curated by ChEMBL


Assay Description
Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi release after 1 hr by colorimetric method

Bioorg Med Chem 23: 4397-404 (2015)


Article DOI: 10.1016/j.bmc.2015.06.028
BindingDB Entry DOI: 10.7270/Q2MG7R8C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%