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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'kruse' and Initial = 'ac'   
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
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50170654
PNG
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)
Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
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0.00500n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in guinea pig whole brain microsomes


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50170654
PNG
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)
Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
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0.0110n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in guinea pig liver microsomes


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50170654
PNG
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)
Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
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0.0800n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from recombinant guinea pig His6-tagged sigma 1 receptor expressed in Saccharomyces cerevisiae WAO microsomes


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50242666
PNG
(CHEMBL4083034)
Show SMILES CC(C)(C)c1ccc(CCCN2CCCCC2)cc1
Show InChI InChI=1S/C18H29N/c1-18(2,3)17-11-9-16(10-12-17)8-7-15-19-13-5-4-6-14-19/h9-12H,4-8,13-15H2,1-3H3
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1.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 min...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50242668
PNG
(CHEMBL4071509)
Show SMILES C[C@@H]1CN(CCCc2ccc(cc2)C(C)(C)C)C[C@@H](C)O1
Show InChI InChI=1/C19H31NO/c1-15-13-20(14-16(2)21-15)12-6-7-17-8-10-18(11-9-17)19(3,4)5/h8-11,15-16H,6-7,12-14H2,1-5H3/t15-,16-/s2
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2.30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 min...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50242670
PNG
(CHEMBL4090823)
Show SMILES CC(C)(C)c1ccc(CCCN2CCOCC2)cc1
Show InChI InChI=1S/C17H27NO/c1-17(2,3)16-8-6-15(7-9-16)5-4-10-18-11-13-19-14-12-18/h6-9H,4-5,10-14H2,1-3H3
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2.60n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 min...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50242671
PNG
(CHEMBL4101014)
Show SMILES CC1CCN(CCCc2ccc(cc2)C(C)(C)C)CC1
Show InChI InChI=1S/C19H31N/c1-16-11-14-20(15-12-16)13-5-6-17-7-9-18(10-8-17)19(2,3)4/h7-10,16H,5-6,11-15H2,1-4H3
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5.40n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 min...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50242669
PNG
(CHEMBL4098546)
Show SMILES CC1CN(CCCc2ccc(cc2)C(C)(C)C)CC(C)O1
Show InChI InChI=1/C19H31NO/c1-15-13-20(14-16(2)21-15)12-6-7-17-8-10-18(11-9-17)19(3,4)5/h8-11,15-16H,6-7,12-14H2,1-5H3
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8.40n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 min...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma-2 receptor


(Rattus norvegicus (Rat))
BDBM50242671
PNG
(CHEMBL4101014)
Show SMILES CC1CCN(CCCc2ccc(cc2)C(C)(C)C)CC1
Show InChI InChI=1S/C19H31N/c1-16-11-14-20(15-12-16)13-5-6-17-7-9-18(10-8-17)19(2,3)4/h7-10,16H,5-6,11-15H2,1-4H3
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14n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor expressed in rat PC12 cell membranes after 90 mins in presence of sig...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170654
PNG
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)
Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
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17n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 min...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma-2 receptor


(Rattus norvegicus (Rat))
BDBM50242666
PNG
(CHEMBL4083034)
Show SMILES CC(C)(C)c1ccc(CCCN2CCCCC2)cc1
Show InChI InChI=1S/C18H29N/c1-18(2,3)17-11-9-16(10-12-17)8-7-15-19-13-5-4-6-14-19/h9-12H,4-8,13-15H2,1-3H3
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32n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor expressed in rat PC12 cell membranes after 90 mins in presence of sig...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma-2 receptor


(Rattus norvegicus (Rat))
BDBM50242668
PNG
(CHEMBL4071509)
Show SMILES C[C@@H]1CN(CCCc2ccc(cc2)C(C)(C)C)C[C@@H](C)O1
Show InChI InChI=1/C19H31NO/c1-15-13-20(14-16(2)21-15)12-6-7-17-8-10-18(11-9-17)19(3,4)5/h8-11,15-16H,6-7,12-14H2,1-5H3/t15-,16-/s2
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66n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor expressed in rat PC12 cell membranes after 90 mins in presence of sig...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma-2 receptor


(Rattus norvegicus (Rat))
BDBM50242669
PNG
(CHEMBL4098546)
Show SMILES CC1CN(CCCc2ccc(cc2)C(C)(C)C)CC(C)O1
Show InChI InChI=1/C19H31NO/c1-15-13-20(14-16(2)21-15)12-6-7-17-8-10-18(11-9-17)19(3,4)5/h8-11,15-16H,6-7,12-14H2,1-5H3
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78n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor expressed in rat PC12 cell membranes after 90 mins in presence of sig...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50310988
PNG
(4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]am...)
Show SMILES COC(=O)c1sc(cc1NC(=O)\C=C\C(O)=O)-c1cccs1
Show InChI InChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4+
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670n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of radiolabeled 1-anilinonapthalene 8-sulfonic acid from AFABP expressed in Escherichia coli BL21 (DE3) by fluorescence spectrophotometr...


J Med Chem 52: 6024-31 (2009)


Article DOI: 10.1021/jm900720m
BindingDB Entry DOI: 10.7270/Q2MK6D1R
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50242667
PNG
(CHEMBL1562542)
Show SMILES C(CN1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C13H19NO/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6H,4,7-12H2
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706n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 min...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma-2 receptor


(Rattus norvegicus (Rat))
BDBM50170654
PNG
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)
Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
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854n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor expressed in rat PC12 cell membranes after 90 mins in presence of sig...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma-2 receptor


(Rattus norvegicus (Rat))
BDBM50242670
PNG
(CHEMBL4090823)
Show SMILES CC(C)(C)c1ccc(CCCN2CCOCC2)cc1
Show InChI InChI=1S/C17H27NO/c1-17(2,3)16-8-6-15(7-9-16)5-4-10-18-11-13-19-14-12-18/h6-9H,4-5,10-14H2,1-3H3
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930n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor expressed in rat PC12 cell membranes after 90 mins in presence of sig...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Sigma-2 receptor


(Rattus norvegicus (Rat))
BDBM50242667
PNG
(CHEMBL1562542)
Show SMILES C(CN1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C13H19NO/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6H,4,7-12H2
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2.02E+3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor expressed in rat PC12 cell membranes after 90 mins in presence of sig...


Bioorg Med Chem Lett 27: 2912-2919 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.088
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50310988
PNG
(4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]am...)
Show SMILES COC(=O)c1sc(cc1NC(=O)\C=C\C(O)=O)-c1cccs1
Show InChI InChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4+
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3.40E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of radiolabeled 1-anilinonapthalene 8-sulfonic acid from EFABP expressed in Escherichia coli BL21 (DE3) by fluorescence spectrophotometr...


J Med Chem 52: 6024-31 (2009)


Article DOI: 10.1021/jm900720m
BindingDB Entry DOI: 10.7270/Q2MK6D1R
More data for this
Ligand-Target Pair
Intestinal fatty acid-binding protein (hIFABP)


(Homo sapiens (Human))
BDBM50310988
PNG
(4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]am...)
Show SMILES COC(=O)c1sc(cc1NC(=O)\C=C\C(O)=O)-c1cccs1
Show InChI InChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4+
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6.57E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of radiolabeled 1-anilinonapthalene 8-sulfonic acid from IFABP expressed in Escherichia coli BL21 (DE3) by fluorescence spectrophotometr...


J Med Chem 52: 6024-31 (2009)


Article DOI: 10.1021/jm900720m
BindingDB Entry DOI: 10.7270/Q2MK6D1R
More data for this
Ligand-Target Pair
Liver fatty acid binding protein (human L-FABP T94T)


(Homo sapiens (Human))
BDBM50310988
PNG
(4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]am...)
Show SMILES COC(=O)c1sc(cc1NC(=O)\C=C\C(O)=O)-c1cccs1
Show InChI InChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4+
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8.17E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of radiolabeled 1-anilinonapthalene 8-sulfonic acid from LFABP expressed in Escherichia coli BL21 (DE3) by fluorescence spectrophotometr...


J Med Chem 52: 6024-31 (2009)


Article DOI: 10.1021/jm900720m
BindingDB Entry DOI: 10.7270/Q2MK6D1R
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50310988
PNG
(4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]am...)
Show SMILES COC(=O)c1sc(cc1NC(=O)\C=C\C(O)=O)-c1cccs1
Show InChI InChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4+
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9.07E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of radiolabeled 1-anilinonapthalene 8-sulfonic acid from HFABP expressed in Escherichia coli BL21 (DE3) by fluorescence spectrophotometr...


J Med Chem 52: 6024-31 (2009)


Article DOI: 10.1021/jm900720m
BindingDB Entry DOI: 10.7270/Q2MK6D1R
More data for this
Ligand-Target Pair