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PubMed code 9685243

Compile data set for download or QSAR
Found 10 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
Potassium-transporting ATPase alpha chain 2


(Homo sapiens (Human))		BDBM50408438
PNG
(CHEMBL2068911)
Show SMILES CN(C)CCOC(=O)\C=C\[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C26H43NO4/c1-24-12-10-20(28)17-19(24)5-7-22-21(24)11-13-25(2)18(9-14-26(22,25)30)6-8-23(29)31-16-15-27(3)4/h6,8,18-22,28,30H,5,7,9-17H2,1-4H3/b8-6+/t18-,19+,20-,21-,22+,24-,25+,26-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase

J Med Chem 41: 3033-40 (1998)


Article DOI: 10.1021/jm980108d
BindingDB Entry DOI: 10.7270/Q2VX0H6K
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 2


(Homo sapiens (Human))		BDBM50408439
PNG
(CHEMBL2068890)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2\C=C\C=O
Show InChI InChI=1S/C22H34O3/c1-20-10-8-17(24)14-16(20)5-6-19-18(20)9-11-21(2)15(4-3-13-23)7-12-22(19,21)25/h3-4,13,15-19,24-25H,5-12,14H2,1-2H3/b4-3+/t15-,16+,17-,18-,19+,20-,21+,22-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase

J Med Chem 41: 3033-40 (1998)


Article DOI: 10.1021/jm980108d
BindingDB Entry DOI: 10.7270/Q2VX0H6K
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 2


(Homo sapiens (Human))		BDBM66977
PNG
(3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 |t:25|
Show InChI InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase

J Med Chem 41: 3033-40 (1998)


Article DOI: 10.1021/jm980108d
BindingDB Entry DOI: 10.7270/Q2VX0H6K
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 2


(Homo sapiens (Human))		BDBM50066032
PNG
(CHEMBL323301 | [(1R,4bR,7S,8aR)-7-Hydroxy-1,4b,8,8...)
Show SMILES C[C@@H]1C2C(CC\C1=C/C(=O)OCCN(C)C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2=O
Show InChI InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13+/t15-,17?,19-,20-,22?,24+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase

J Med Chem 41: 3033-40 (1998)


Article DOI: 10.1021/jm980108d
BindingDB Entry DOI: 10.7270/Q2VX0H6K
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 2


(Homo sapiens (Human))		BDBM50066031
PNG
((E)-(S)-4-((2S,4bS,7S,8aR)-7-Hydroxy-2,4b-dimethyl...)
Show SMILES CC[C@@H](\C=C\C(=O)OCCN(C)C)[C@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O
Show InChI InChI=1S/C26H43NO4/c1-6-18(8-10-23(29)31-16-15-27(4)5)26(3)14-12-22-21(24(26)30)9-7-19-17-20(28)11-13-25(19,22)2/h8,10,18-22,28H,6-7,9,11-17H2,1-5H3/b10-8+/t18-,19+,20-,21?,22?,25-,26-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase

J Med Chem 41: 3033-40 (1998)


Article DOI: 10.1021/jm980108d
BindingDB Entry DOI: 10.7270/Q2VX0H6K
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 2


(Homo sapiens (Human))		BDBM50066029
PNG
(4-[(S)-1-((2S,4bS,7S,8aR)-7-Hydroxy-2,4b-dimethyl-...)
Show SMILES CC[C@H](C1=CC(=O)OC1)[C@@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1 |t:3|
Show InChI InChI=1S/C23H36O3/c1-4-19(16-11-21(25)26-14-16)22(2)9-8-20-15(13-22)5-6-17-12-18(24)7-10-23(17,20)3/h11,15,17-20,24H,4-10,12-14H2,1-3H3/t15?,17-,18+,19-,20?,22+,23+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase

J Med Chem 41: 3033-40 (1998)


Article DOI: 10.1021/jm980108d
BindingDB Entry DOI: 10.7270/Q2VX0H6K
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 2


(Homo sapiens (Human))		BDBM50066036
PNG
(4-[(R)-1-((2R,4bS,7S,8aR)-7-Hydroxy-2,4b-dimethyl-...)
Show SMILES CC[C@H](C1=CC(=O)OC1)[C@@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O |t:3|
Show InChI InChI=1S/C23H34O4/c1-4-18(14-11-20(25)27-13-14)23(3)10-8-19-17(21(23)26)6-5-15-12-16(24)7-9-22(15,19)2/h11,15-19,24H,4-10,12-13H2,1-3H3/t15-,16+,17?,18-,19?,22+,23-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase

J Med Chem 41: 3033-40 (1998)


Article DOI: 10.1021/jm980108d
BindingDB Entry DOI: 10.7270/Q2VX0H6K
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 2


(Homo sapiens (Human))		BDBM50066034
PNG
((E)-(R)-4-((2R,4bS,7S,8aR)-7-Hydroxy-2,4b-dimethyl...)
Show SMILES CC[C@H](\C=C\C(=O)OCCN(C)C)[C@@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O
Show InChI InChI=1S/C26H43NO4/c1-6-18(8-10-23(29)31-16-15-27(4)5)26(3)14-12-22-21(24(26)30)9-7-19-17-20(28)11-13-25(19,22)2/h8,10,18-22,28H,6-7,9,11-17H2,1-5H3/b10-8+/t18-,19-,20+,21?,22?,25+,26-/m1/s1
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n/an/a 250n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase

J Med Chem 41: 3033-40 (1998)


Article DOI: 10.1021/jm980108d
BindingDB Entry DOI: 10.7270/Q2VX0H6K
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 2


(Homo sapiens (Human))		BDBM50408437
PNG
(CHEMBL2068917)
Show SMILES COC(=O)\C=C\[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36O4/c1-21-11-9-17(24)14-16(21)4-6-19-18(21)10-12-22(2)15(5-7-20(25)27-3)8-13-23(19,22)26/h5,7,15-19,24,26H,4,6,8-14H2,1-3H3/b7-5+/t15-,16+,17-,18-,19+,21-,22+,23-/m0/s1
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n/an/a 350n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase

J Med Chem 41: 3033-40 (1998)


Article DOI: 10.1021/jm980108d
BindingDB Entry DOI: 10.7270/Q2VX0H6K
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 2


(Homo sapiens (Human))		BDBM50408440
PNG
(CHEMBL2068987)
Show SMILES CN(C)CCOC(=O)\C=C\[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
Show InChI InChI=1S/C26H43NO4/c1-24-12-10-20(28)17-19(24)5-7-22-21(24)11-13-25(2)18(9-14-26(22,25)30)6-8-23(29)31-16-15-27(3)4/h6,8,18-22,28,30H,5,7,9-17H2,1-4H3/b8-6+/t18-,19-,20+,21+,22-,24+,25+,26+/m1/s1
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n/an/a 5.89E+3n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase

J Med Chem 41: 3033-40 (1998)


Article DOI: 10.1021/jm980108d
BindingDB Entry DOI: 10.7270/Q2VX0H6K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%