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PubMed code 1848293

Compile data set for download or QSAR
Found 25 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 1/beta chain


(Homo sapiens)		BDBM50009036
PNG
(2-(4-Ethylsulfanyl-3-methyl-pyridin-2-ylmethanesul...)
Show SMILES CCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCC(C)C)c1C
Show InChI InChI=1S/C21H25N3O3S2/c1-5-28-19-10-11-22-17(15(19)4)13-29(26)20-23-16-8-6-7-9-18(16)24(20)21(25)27-12-14(2)3/h6-11,14H,5,12-13H2,1-4H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009045
PNG
(Acetic acid 2-(pyridin-2-ylmethanesulfinyl)-benzoi...)
Show SMILES CC(=O)OCn1c(nc2ccccc12)S(=O)Cc1ccccn1
Show InChI InChI=1S/C16H15N3O3S/c1-12(20)22-11-19-15-8-3-2-7-14(15)18-16(19)23(21)10-13-6-4-5-9-17-13/h2-9H,10-11H2,1H3
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n/an/a 8.00E+3n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009043
PNG
(2-(4-Ethylsulfanyl-3-methyl-pyridin-2-ylmethanesul...)
Show SMILES CCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OC(C)(C)C(Cl)(Cl)Cl)c1C
Show InChI InChI=1S/C21H22Cl3N3O3S2/c1-5-31-17-10-11-25-15(13(17)2)12-32(29)18-26-14-8-6-7-9-16(14)27(18)19(28)30-20(3,4)21(22,23)24/h6-11H,5,12H2,1-4H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009032
PNG
(2-(4-Ethylsulfanyl-3-methyl-pyridin-2-ylmethanesul...)
Show SMILES CCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCCCl)c1C
Show InChI InChI=1S/C19H20ClN3O3S2/c1-3-27-17-8-10-21-15(13(17)2)12-28(25)18-22-14-6-4-5-7-16(14)23(18)19(24)26-11-9-20/h4-8,10H,3,9,11-12H2,1-2H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009041
PNG
(2-(4-Ethylsulfanyl-3-methyl-pyridin-2-ylmethanesul...)
Show SMILES CCSc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C
Show InChI InChI=1S/C16H17N3OS2/c1-3-21-15-8-9-17-14(11(15)2)10-22(20)16-18-12-6-4-5-7-13(12)19-16/h4-9H,3,10H2,1-2H3,(H,18,19)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009025
PNG
(2-(4-Ethylsulfanyl-3-methyl-pyridin-2-ylmethanesul...)
Show SMILES CCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCc2ccc(cc2)[N+]([O-])=O)c1C
Show InChI InChI=1S/C24H22N4O5S2/c1-3-34-22-12-13-25-20(16(22)2)15-35(32)23-26-19-6-4-5-7-21(19)27(23)24(29)33-14-17-8-10-18(11-9-17)28(30)31/h4-13H,3,14-15H2,1-2H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009046
PNG
(2-(4-Ethylsulfanyl-3-methyl-pyridin-2-ylmethanesul...)
Show SMILES CCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OCc2ccccc2)c1C
Show InChI InChI=1S/C24H23N3O3S2/c1-3-31-22-13-14-25-20(17(22)2)16-32(29)23-26-19-11-7-8-12-21(19)27(23)24(28)30-15-18-9-5-4-6-10-18/h4-14H,3,15-16H2,1-2H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009035
PNG
(2-(4-Ethylsulfanyl-3-methyl-pyridin-2-ylmethanesul...)
Show SMILES CCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)Oc2ccccc2)c1C
Show InChI InChI=1S/C23H21N3O3S2/c1-3-30-21-13-14-24-19(16(21)2)15-31(28)22-25-18-11-7-8-12-20(18)26(22)23(27)29-17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009026
PNG
(2-(4-Methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfi...)
Show SMILES COc1c(C)cnc(CS(=O)c2nc3ccccc3[nH]2)c1C
Show InChI InChI=1S/C16H17N3O2S/c1-10-8-17-14(11(2)15(10)21-3)9-22(20)16-18-12-6-4-5-7-13(12)19-16/h4-8H,9H2,1-3H3,(H,18,19)
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009038
PNG
(2-(4-Ethylsulfanyl-3-methyl-pyridin-2-ylmethanesul...)
Show SMILES CCOC(=O)n1c(nc2ccccc12)S(=O)Cc1nccc(SCC)c1C
Show InChI InChI=1S/C19H21N3O3S2/c1-4-25-19(23)22-16-9-7-6-8-14(16)21-18(22)27(24)12-15-13(3)17(26-5-2)10-11-20-15/h6-11H,4-5,12H2,1-3H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009047
PNG
(2-(4-Ethylsulfanyl-3-methyl-pyridin-2-ylmethanesul...)
Show SMILES CCSc1ccnc(CS(=O)c2nc3ccccc3n2C(=O)OC=C)c1C
Show InChI InChI=1S/C19H19N3O3S2/c1-4-25-19(23)22-16-9-7-6-8-14(16)21-18(22)27(24)12-15-13(3)17(26-5-2)10-11-20-15/h4,6-11H,1,5,12H2,2-3H3
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n/an/a 3.00E+4n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009034
PNG
(2-(4-Ethylsulfanyl-3-methyl-pyridin-2-ylmethanesul...)
Show SMILES CCSc1ccnc(CS(=O)c2nc3ccccc3n2CCN2CCCCC2)c1C
Show InChI InChI=1S/C23H30N4OS2/c1-3-29-22-11-12-24-20(18(22)2)17-30(28)23-25-19-9-5-6-10-21(19)27(23)16-15-26-13-7-4-8-14-26/h5-6,9-12H,3-4,7-8,13-17H2,1-2H3
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n/an/a 3.00E+4n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50241343
PNG
((RS)-6-methoxy-2-((4-methoxy-3,5-dimethylpyridin-2...)
Show SMILES COc1ccc2nc([nH]c2c1)S(=O)Cc1ncc(C)c(OC)c1C
Show InChI InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009037
PNG
(1-(1-Ethoxy-ethyl)-2-(4-ethylsulfanyl-3-methyl-pyr...)
Show SMILES CCOC(C)n1c(nc2ccccc12)S(=O)Cc1nccc(SCC)c1C
Show InChI InChI=1S/C20H25N3O2S2/c1-5-25-15(4)23-18-10-8-7-9-16(18)22-20(23)27(24)13-17-14(3)19(26-6-2)11-12-21-17/h7-12,15H,5-6,13H2,1-4H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009039
PNG
(Benzoic acid 1-[2-(pyridin-2-ylmethanesulfinyl)-be...)
Show SMILES CC(OC(=O)c1ccccc1)n1c(nc2ccccc12)S(=O)Cc1ccccn1
Show InChI InChI=1S/C22H19N3O3S/c1-16(28-21(26)17-9-3-2-4-10-17)25-20-13-6-5-12-19(20)24-22(25)29(27)15-18-11-7-8-14-23-18/h2-14,16H,15H2,1H3
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n/an/a 4.00E+5n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009042
PNG
(Acetic acid 2-(4-ethylsulfanyl-3-methyl-pyridin-2-...)
Show SMILES CCSc1ccnc(CS(=O)c2nc3ccccc3n2COC(C)=O)c1C
Show InChI InChI=1S/C19H21N3O3S2/c1-4-26-18-9-10-20-16(13(18)2)11-27(24)19-21-15-7-5-6-8-17(15)22(19)12-25-14(3)23/h5-10H,4,11-12H2,1-3H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009028
PNG
(Acetic acid 2-(4-methoxy-3,5-dimethyl-pyridin-2-yl...)
Show SMILES COc1c(C)cnc(CS(=O)c2nc3ccccc3n2COC(C)=O)c1C
Show InChI InChI=1S/C19H21N3O4S/c1-12-9-20-16(13(2)18(12)25-4)10-27(24)19-21-15-7-5-6-8-17(15)22(19)11-26-14(3)23/h5-9H,10-11H2,1-4H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009044
PNG
(2-(4-Ethylsulfanyl-3-methyl-pyridin-2-ylmethanesul...)
Show SMILES CCSc1ccnc(CS(=O)c2nc3ccccc3n2CSc2ccccc2)c1C
Show InChI InChI=1S/C23H23N3OS3/c1-3-28-22-13-14-24-20(17(22)2)15-30(27)23-25-19-11-7-8-12-21(19)26(23)16-29-18-9-5-4-6-10-18/h4-14H,3,15-16H2,1-2H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009027
PNG
(2-(4-Methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfi...)
Show SMILES COc1c(C)cnc(CS(=O)c2nc3ccccc3n2CCN2CCOCC2)c1C
Show InChI InChI=1S/C22H28N4O3S/c1-16-14-23-19(17(2)21(16)28-3)15-30(27)22-24-18-6-4-5-7-20(18)26(22)9-8-25-10-12-29-13-11-25/h4-7,14H,8-13,15H2,1-3H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009029
PNG
(1-(2-Ethoxy-ethyl)-2-(4-ethylsulfanyl-3-methyl-pyr...)
Show SMILES CCOCCn1c(nc2ccccc12)S(=O)Cc1nccc(SCC)c1C
Show InChI InChI=1S/C20H25N3O2S2/c1-4-25-13-12-23-18-9-7-6-8-16(18)22-20(23)27(24)14-17-15(3)19(26-5-2)10-11-21-17/h6-11H,4-5,12-14H2,1-3H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009048
PNG
(1-(1-Ethoxy-ethyl)-2-(pyridin-2-ylmethanesulfinyl)...)
Show SMILES CCOC(C)n1c(nc2ccccc12)S(=O)Cc1ccccn1
Show InChI InChI=1S/C17H19N3O2S/c1-3-22-13(2)20-16-10-5-4-9-15(16)19-17(20)23(21)12-14-8-6-7-11-18-14/h4-11,13H,3,12H2,1-2H3
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Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009040
PNG
(Acetic acid 1-[2-(4-methoxy-3,5-dimethyl-pyridin-2...)
Show SMILES COc1c(C)cnc(CS(=O)c2nc3ccccc3n2C(C)OC(C)=O)c1C
Show InChI InChI=1S/C20H23N3O4S/c1-12-10-21-17(13(2)19(12)26-5)11-28(25)20-22-16-8-6-7-9-18(16)23(20)14(3)27-15(4)24/h6-10,14H,11H2,1-5H3
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n/an/a 1.50E+6n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009033
PNG
(1-(1-Ethoxy-ethyl)-2-(4-methoxy-3,5-dimethyl-pyrid...)
Show SMILES CCOC(C)n1c(nc2ccccc12)S(=O)Cc1ncc(C)c(OC)c1C
Show InChI InChI=1S/C20H25N3O3S/c1-6-26-15(4)23-18-10-8-7-9-16(18)22-20(23)27(24)12-17-14(3)19(25-5)13(2)11-21-17/h7-11,15H,6,12H2,1-5H3
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KEGG

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B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
n/an/a 1.50E+6n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009030
PNG
(Acetic acid 1-[2-(pyridin-2-ylmethanesulfinyl)-ben...)
Show SMILES CC(OC(C)=O)n1c(nc2ccccc12)S(=O)Cc1ccccn1
Show InChI InChI=1S/C17H17N3O3S/c1-12(23-13(2)21)20-16-9-4-3-8-15(16)19-17(20)24(22)11-14-7-5-6-10-18-14/h3-10,12H,11H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 1.00E+10n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

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


(Homo sapiens)		BDBM50009030
PNG
(Acetic acid 1-[2-(pyridin-2-ylmethanesulfinyl)-ben...)
Show SMILES CC(OC(C)=O)n1c(nc2ccccc12)S(=O)Cc1ccccn1
Show InChI InChI=1S/C17H17N3O3S/c1-12(23-13(2)21)20-16-9-4-3-8-15(16)19-17(20)24(22)11-14-7-5-6-10-18-14/h3-10,12H,11H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 1.00E+10n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase

Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%