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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Sodium/potassium-transporting ATPase subunit alpha-1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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)
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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Article
PubMed
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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium/potassium-transporting ATPase subunit alpha-1


(Homo sapiens)
BDBM50096255
PNG
(CHEMBL3594278)
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)O\C4=C/c4ccc(F)cc4)C3)O[C@@H]2C)O[C@@H]1C
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


Citation and Details
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Homo sapiens)
BDBM50096254
PNG
(CHEMBL3594276)
Show SMILES COc1ccc(\C=C2/OC(=O)C=C2[C@H]2CC[C@]3(O)[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)cc1
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


Citation and Details
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Homo sapiens)
BDBM50096256
PNG
(CHEMBL3594279)
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)O\C4=C/c4ccc(cc4)N(C)C)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1/C49H72NO14/c1-24-44(56)35(51)20-42(58-24)63-46-26(3)60-43(22-37(46)53)64-45-25(2)59-41(21-36(45)52)61-30-17-28-10-13-33-34(48(28,5)65-23-30)19-39(54)47(4)32(14-15-49(33,47)57)31-18-40(55)62-38(31)16-27-8-11-29(12-9-27)50(6)7/h8-9,11-12,16,18,24-26,28,30,32-37,39,41-46,51-54,56-57H,10,13-15,17,19-23H2,1-7H3/b38-16-/t24-,25-,26-,28-,30-,32-,33-,34+,35+,36+,37+,39-,41+,42+,43+,44-,45-,46-,47+,48+,49+/s2
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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


Citation and Details
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Homo sapiens)
BDBM50096257
PNG
(CHEMBL3594280)
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)O\C4=C/c4cccc(c4)[N+]([O-])=O)C3)O[C@@H]2C)O[C@@H]1C
Show InChI InChI=1/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+/s2
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PubMed
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


Citation and Details
More data for this
Ligand-Target Pair