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PubChem AID 1629

Compile data set for download or QSAR
Found 16 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
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47009
PNG
(4-[(4-p-phenetylthiazol-2-yl)amino]benzonitrile | ...)
Show SMILES CCOc1ccc(cc1)-c1csc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C18H15N3OS/c1-2-22-16-9-5-14(6-10-16)17-12-23-18(21-17)20-15-7-3-13(11-19)4-8-15/h3-10,12H,2H2,1H3,(H,20,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47021
PNG
(4-[2-[(E)-2-cyanoethenyl]anilino]benzenesulfonamid...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ccccc2\C=C\C#N)cc1
Show InChI InChI=1S/C15H13N3O2S/c16-11-3-5-12-4-1-2-6-15(12)18-13-7-9-14(10-8-13)21(17,19)20/h1-10,18H,(H2,17,19,20)/b5-3+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47008
PNG
(4-[2-(4-cyanoanilino)-1,3-thiazol-4-yl]benzonitril...)
Show SMILES N#Cc1ccc(Nc2nc(cs2)-c2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C17H10N4S/c18-9-12-1-5-14(6-2-12)16-11-22-17(21-16)20-15-7-3-13(10-19)4-8-15/h1-8,11H,(H,20,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47010
PNG
(4-[[4-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)thiazol-2...)
Show SMILES Cc1cc(c(C)n1Cc1ccccc1)-c1csc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C23H20N4S/c1-16-12-21(17(2)27(16)14-19-6-4-3-5-7-19)22-15-28-23(26-22)25-20-10-8-18(13-24)9-11-20/h3-12,15H,14H2,1-2H3,(H,25,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47022
PNG
(4-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino...)
Show SMILES Oc1ccc(-c2csc(Nc3ccc(C#N)c(c3)C(F)(F)F)n2)c(O)c1
Show InChI InChI=1S/C17H10F3N3O2S/c18-17(19,20)13-5-10(2-1-9(13)7-21)22-16-23-14(8-26-16)12-4-3-11(24)6-15(12)25/h1-6,8,24-25H,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47017
PNG
((E)-2-cyano-3-(5-cyano-1H-indol-3-yl)-2-propenoic ...)
Show SMILES CCOC(=O)C(=C\c1c[nH]c2ccc(cc12)C#N)\C#N
Show InChI InChI=1S/C15H11N3O2/c1-2-20-15(19)11(8-17)6-12-9-18-14-4-3-10(7-16)5-13(12)14/h3-6,9,18H,2H2,1H3/b11-6+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47019
PNG
(2-(9-anthracenylmethylidene)propanedinitrile | 2-(...)
Show SMILES N#C\[#6](=[#6]\c1c2ccccc2cc2ccccc12)C#N
Show InChI InChI=1S/C18H10N2/c19-11-13(12-20)9-18-16-7-3-1-5-14(16)10-15-6-2-4-8-17(15)18/h1-10H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47011
PNG
(4-[[4-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)thiazo...)
Show SMILES Cc1cc(c(C)n1CCc1ccccc1)-c1csc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C24H22N4S/c1-17-14-22(18(2)28(17)13-12-19-6-4-3-5-7-19)23-16-29-24(27-23)26-21-10-8-20(15-25)9-11-21/h3-11,14,16H,12-13H2,1-2H3,(H,26,27)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47016
PNG
((E)-2-cyano-3-(4-fluoro-2-nitro-phenyl)acrylic aci...)
Show SMILES CCOC(=O)C(=C\c1ccc(F)cc1[N+]([O-])=O)\C#N
Show InChI InChI=1S/C12H9FN2O4/c1-2-19-12(16)9(7-14)5-8-3-4-10(13)6-11(8)15(17)18/h3-6H,2H2,1H3/b9-5+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47018
PNG
((E)-2-cyano-3-(3-phenyl-1-benzothiophen-2-yl)-2-pr...)
Show SMILES CCOC(=O)C(=C\c1sc2ccccc2c1-c1ccccc1)\C#N
Show InChI InChI=1S/C20H15NO2S/c1-2-23-20(22)15(13-21)12-18-19(14-8-4-3-5-9-14)16-10-6-7-11-17(16)24-18/h3-12H,2H2,1H3/b15-12+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47012
PNG
(4-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]benze...)
Show SMILES Brc1cccc(c1)-c1csc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C16H10BrN3S/c17-13-3-1-2-12(8-13)15-10-21-16(20-15)19-14-6-4-11(9-18)5-7-14/h1-8,10H,(H,19,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47007
PNG
(4-[[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino...)
Show SMILES Oc1ccc(-c2csc(Nc3ccc(cc3)C#N)n2)c(O)c1
Show InChI InChI=1S/C16H11N3O2S/c17-8-10-1-3-11(4-2-10)18-16-19-14(9-22-16)13-6-5-12(20)7-15(13)21/h1-7,9,20-21H,(H,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47013
PNG
((E)-3-(9-anthracenyl)-2-cyano-2-propenoic acid eth...)
Show SMILES CCOC(=O)C(=C\c1c2ccccc2cc2ccccc12)\C#N
Show InChI InChI=1S/C20H15NO2/c1-2-23-20(22)16(13-21)12-19-17-9-5-3-7-14(17)11-15-8-4-6-10-18(15)19/h3-12H,2H2,1H3/b16-12+
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47015
PNG
((E)-2-cyano-3-(4-nitrophenyl)-2-propenoic acid eth...)
Show SMILES CCOC(=O)C(=C\c1ccc(cc1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C12H10N2O4/c1-2-18-12(15)10(8-13)7-9-3-5-11(6-4-9)14(16)17/h3-7H,2H2,1H3/b10-7+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47020
PNG
(4-[[4-(1,2,5-trimethyl-3-pyrrolyl)-2-thiazolyl]ami...)
Show SMILES Cc1cc(-c2csc(Nc3ccc(cc3)C#N)n2)c(C)n1C
Show InChI InChI=1S/C17H16N4S/c1-11-8-15(12(2)21(11)3)16-10-22-17(20-16)19-14-6-4-13(9-18)5-7-14/h4-8,10H,1-3H3,(H,19,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))		BDBM47014
PNG
((E)-2-cyano-3-(4-cyanophenyl)-2-propenoic acid eth...)
Show SMILES CCOC(=O)C(=C\c1ccc(cc1)C#N)\C#N
Show InChI InChI=1S/C13H10N2O2/c1-2-17-13(16)12(9-15)7-10-3-5-11(8-14)6-4-10/h3-7H,2H2,1H3/b12-7+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RV0M3V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%