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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Sodium/potassium-transporting ATPase alpha-1 chain' AND taxid = 9823   
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 alpha-1 chain


(Sus scrofa)
BDBM50161249
PNG
(3a,11a-dihydroxy-4''-imino-9,15a-dimethyl-1-(5-oxo...)
Show SMILES C[C@@H]1C[C@]2(SCC(N)=N2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C31H42N2O8S/c1-16-11-30(33-24(32)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-34)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,15-16,18-23,26,36-37H,3-8,10-14H2,1-2H3,(H2,32,33)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+,31-/m1/s1
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n/an/a 68n/an/an/an/an/an/a



Unibioscreen SA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Na+/K+-ATPase


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


(Sus scrofa)
BDBM50161262
PNG
(11a-hydroxy-3a,13a-di(hydroxymethyl)-9,15a-dimethy...)
Show SMILES C[C@@H]1C[C@@]2(NC(=O)CS2)C2(O)O[C@@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54CO)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C32H45NO9S/c1-17-11-31(33-25(36)14-43-31)32(38)27(40-17)41-23-10-19-3-4-22-21(29(19,15-34)12-24(23)42-32)5-7-28(2)20(6-8-30(22,28)16-35)18-9-26(37)39-13-18/h9,17,19-24,27,34-35,38H,3-8,10-16H2,1-2H3,(H,33,36)/t17-,19+,20-,21+,22-,23-,24-,27+,28-,29-,30+,31+,32?/m1/s1
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n/an/a 75n/an/an/an/an/an/a



Unibioscreen SA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Na+/K+-ATPase


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


(Sus scrofa)
BDBM50161244
PNG
(CHEMBL369515 | Uscharin derivative)
Show SMILES C[C@@H]1C[C@]2(SCC(N)=N2)C2(O[Si](C)(C)C)O[C@@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54CO[Si](C)(C)C)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C38H62N2O8SSi2/c1-23-17-37(40-31(39)20-49-37)38(48-51(6,7)8)33(45-23)46-29-16-25-9-10-28-27(35(25,21-41)18-30(29)47-38)11-13-34(2)26(24-15-32(42)43-19-24)12-14-36(28,34)22-44-50(3,4)5/h15,23,25-30,33,41H,9-14,16-22H2,1-8H3,(H2,39,40)/t23-,25+,26-,27+,28-,29-,30-,33+,34-,35-,36+,37+,38?/m1/s1
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n/an/a 1.89E+3n/an/an/an/an/an/a



Unibioscreen SA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Na+/K+-ATPase


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


(Sus scrofa)
BDBM50161268
PNG
(CHEMBL366906 | Uscharin derivative)
Show SMILES C[C@@H]1C[C@]2(SCC(N)=N2)C2(O[Si](C)(C)C)O[C@@H]3C[C@@]4(CO[Si](C)(C)C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54CO)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C38H62N2O8SSi2/c1-23-17-37(40-31(39)20-49-37)38(48-51(6,7)8)33(45-23)46-29-16-25-9-10-28-27(35(25,18-30(29)47-38)22-44-50(3,4)5)11-13-34(2)26(12-14-36(28,34)21-41)24-15-32(42)43-19-24/h15,23,25-30,33,41H,9-14,16-22H2,1-8H3,(H2,39,40)/t23-,25+,26-,27+,28-,29-,30-,33+,34-,35-,36+,37+,38?/m1/s1
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n/an/a 4.08E+3n/an/an/an/an/an/a



Unibioscreen SA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Na+/K+-ATPase


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


(Sus scrofa)
BDBM50161245
PNG
(11a-hydroxy-3a-hydroxymethyl-4''-imino-9,15a-dimet...)
Show SMILES C[C@@H]1C[C@]2(SCC(N)=N2)C2(O)O[C@@H]3C[C@@]4(COC(C)=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54CO)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C34H48N2O9S/c1-18-12-33(36-27(35)15-46-33)34(40)29(43-18)44-25-11-21-4-5-24-23(31(21,13-26(25)45-34)17-42-19(2)38)6-8-30(3)22(7-9-32(24,30)16-37)20-10-28(39)41-14-20/h10,18,21-26,29,37,40H,4-9,11-17H2,1-3H3,(H2,35,36)/t18-,21+,22-,23+,24-,25-,26-,29+,30-,31-,32+,33+,34?/m1/s1
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n/an/a 1.21E+4n/an/an/an/an/an/a



Unibioscreen SA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Na+/K+-ATPase


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


(Sus scrofa)
BDBM50161272
PNG
(CHEMBL262795 | Uscharin derivative)
Show SMILES C[C@@H]1C[C@]2(SCC(N)=N2)C2(O[Si](C)(C)C)O[C@@H]3C[C@@]4(CO[Si](C)(C)C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54CO[Si](C)(C)C)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C41H70N2O8SSi3/c1-26-20-40(43-34(42)23-52-40)41(51-55(9,10)11)36(48-26)49-32-19-28-12-13-31-30(38(28,21-33(32)50-41)24-46-53(3,4)5)14-16-37(2)29(27-18-35(44)45-22-27)15-17-39(31,37)25-47-54(6,7)8/h18,26,28-33,36H,12-17,19-25H2,1-11H3,(H2,42,43)/t26-,28+,29-,30+,31-,32-,33-,36+,37-,38-,39+,40+,41?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Unibioscreen SA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Na+/K+-ATPase


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


(Sus scrofa)
BDBM50161253
PNG
(CHEMBL426228 | Uscharin derivative)
Show SMILES C[C@@H]1C[C@]2(SCC(N)=N2)C2(O[Si](C)(C)C)O[C@@H]3C[C@@]4(COC(C)=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54CO[Si](C)(C)C)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C40H64N2O9SSi2/c1-24-18-39(42-33(41)21-52-39)40(51-54(7,8)9)35(48-24)49-31-17-27-10-11-30-29(37(27,19-32(31)50-40)22-46-25(2)43)12-14-36(3)28(26-16-34(44)45-20-26)13-15-38(30,36)23-47-53(4,5)6/h16,24,27-32,35H,10-15,17-23H2,1-9H3,(H2,41,42)/t24-,27+,28-,29+,30-,31-,32-,35+,36-,37-,38+,39+,40?/m1/s1
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Unibioscreen SA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Na+/K+-ATPase


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


(Sus scrofa)
BDBM50161246
PNG
(11a-hydroxy-3a-hydroxymethyl-4''-imino-9,15a-dimet...)
Show SMILES C[C@@H]1C[C@]2(SCC(N)=N2)C2(O)O[C@@H]3C[C@@]4(COC(=O)c5ccccc5)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54CO)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C39H50N2O9S/c1-22-16-38(41-31(40)19-51-38)39(45)34(48-22)49-29-15-25-8-9-28-27(36(25,17-30(29)50-39)21-47-33(44)23-6-4-3-5-7-23)10-12-35(2)26(11-13-37(28,35)20-42)24-14-32(43)46-18-24/h3-7,14,22,25-30,34,42,45H,8-13,15-21H2,1-2H3,(H2,40,41)/t22-,25+,26-,27+,28-,29-,30-,34+,35-,36-,37+,38+,39?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Unibioscreen SA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Na+/K+-ATPase


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


(Sus scrofa)
BDBM50161252
PNG
(CHEMBL427124 | Uscharin derivative)
Show SMILES C[C@@H]1C[C@]2(SCC(N)=N2)C2(O[Si](C)(C)C)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54CO[Si](C)(C)C)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Show InChI InChI=1S/C38H60N2O8SSi2/c1-23-17-37(40-31(39)20-49-37)38(48-51(6,7)8)33(45-23)46-29-16-25-9-10-28-27(35(25,21-41)18-30(29)47-38)11-13-34(2)26(24-15-32(42)43-19-24)12-14-36(28,34)22-44-50(3,4)5/h15,21,23,25-30,33H,9-14,16-20,22H2,1-8H3,(H2,39,40)/t23-,25+,26-,27+,28-,29-,30-,33+,34-,35-,36+,37+,38?/m1/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Unibioscreen SA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Na+/K+-ATPase


Citation and Details
More data for this
Ligand-Target Pair