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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 3246   
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
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29840
PNG
(spiro-carboxamide scaffold, 13)
Show SMILES O=C(N1CCC2(C1)CCCCC2)C1(CC1)c1ccccc1
Show InChI InChI=1S/C19H25NO/c21-17(19(11-12-19)16-7-3-1-4-8-16)20-14-13-18(15-20)9-5-2-6-10-18/h1,3-4,7-8H,2,5-6,9-15H2
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n/an/a 0.5n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29839
PNG
(spiro-carboxamide scaffold, 12)
Show SMILES CC(C)(C(=O)N1CCC2(C1)CCCCC2)c1ccccc1
Show InChI InChI=1S/C19H27NO/c1-18(2,16-9-5-3-6-10-16)17(21)20-14-13-19(15-20)11-7-4-8-12-19/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3
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n/an/a 1.5n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29834
PNG
(spiro-carboxamide scaffold, 7)
Show SMILES Fc1ccc(cc1)C1(CC1)C(=O)N1CCC2(C1)CCCCC2
Show InChI InChI=1S/C19H24FNO/c20-16-6-4-15(5-7-16)19(10-11-19)17(22)21-13-12-18(14-21)8-2-1-3-9-18/h4-7H,1-3,8-14H2
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n/an/a 3n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29833
PNG
(spiro-carboxamide scaffold, 6)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(C1)CCCCC2
Show InChI InChI=1S/C19H24ClNO/c20-16-6-4-15(5-7-16)19(10-11-19)17(22)21-13-12-18(14-21)8-2-1-3-9-18/h4-7H,1-3,8-14H2
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n/an/a 6n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29832
PNG
(spiro-carboxamide scaffold, 5)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(C1)CCCc1ccccc21
Show InChI InChI=1S/C23H24ClNO/c24-19-9-7-18(8-10-19)23(12-13-23)21(26)25-15-14-22(16-25)11-3-5-17-4-1-2-6-20(17)22/h1-2,4,6-10H,3,5,11-16H2
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n/an/a 22n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29830
PNG
(spiro-carboxamide scaffold, 3)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CCc3ccccc23)C1
Show InChI InChI=1S/C22H22ClNO/c23-18-7-5-17(6-8-18)22(11-12-22)20(25)24-14-13-21(15-24)10-9-16-3-1-2-4-19(16)21/h1-8H,9-15H2
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n/an/a 25n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29837
PNG
(spiro-carboxamide scaffold, 10)
Show SMILES O=C(N1CCC2(C1)CCCCC2)C1(CC1)c1ccccn1
Show InChI InChI=1S/C18H24N2O/c21-16(18(9-10-18)15-6-2-5-12-19-15)20-13-11-17(14-20)7-3-1-4-8-17/h2,5-6,12H,1,3-4,7-11,13-14H2
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n/an/a 92n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29829
PNG
(spiro-carboxamide scaffold, 2)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCCC2(CCc3ccccc23)C1
Show InChI InChI=1S/C23H24ClNO/c24-19-8-6-18(7-9-19)23(13-14-23)21(26)25-15-3-11-22(16-25)12-10-17-4-1-2-5-20(17)22/h1-2,4-9H,3,10-16H2
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n/an/a 94n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29838
PNG
(spiro-carboxamide scaffold, 11)
Show SMILES O=C(N1CCC2(C1)CCCCC2)C1(CC1)c1ccncc1
Show InChI InChI=1S/C18H24N2O/c21-16(18(8-9-18)15-4-11-19-12-5-15)20-13-10-17(14-20)6-2-1-3-7-17/h4-5,11-12H,1-3,6-10,13-14H2
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n/an/a 252n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM29840
PNG
(spiro-carboxamide scaffold, 13)
Show SMILES O=C(N1CCC2(C1)CCCCC2)C1(CC1)c1ccccc1
Show InChI InChI=1S/C19H25NO/c21-17(19(11-12-19)16-7-3-1-4-8-16)20-14-13-18(15-20)9-5-2-6-10-18/h1,3-4,7-8H,2,5-6,9-15H2
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n/an/a 377n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29836
PNG
(spiro-carboxamide scaffold, 9)
Show SMILES Clc1ccc(CC(=O)N2CCC3(C2)CCCCC3)cc1
Show InChI InChI=1S/C17H22ClNO/c18-15-6-4-14(5-7-15)12-16(20)19-11-10-17(13-19)8-2-1-3-9-17/h4-7H,1-3,8-13H2
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n/an/a 445n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29835
PNG
(spiro-carboxamide scaffold, 8)
Show SMILES Fc1ccc(CC(=O)N2CCC3(C2)CCCCC3)cc1
Show InChI InChI=1S/C17H22FNO/c18-15-6-4-14(5-7-15)12-16(20)19-11-10-17(13-19)8-2-1-3-9-17/h4-7H,1-3,8-13H2
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n/an/a 1.41E+3n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29831
PNG
(spiro-carboxamide scaffold, 4)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CC1)C=Cc1ccccc21 |c:21|
Show InChI InChI=1S/C23H22ClNO/c24-19-7-5-18(6-8-19)23(11-12-23)21(26)25-15-13-22(14-16-25)10-9-17-3-1-2-4-20(17)22/h1-10H,11-16H2
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n/an/a 2.10E+3n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29828
PNG
(spiro-chromanone scaffold, 1)
Show SMILES Fc1ccc2OC3(CCN(CC3)C(=O)C3(CC3)c3ccccc3)CC(=O)c2c1
Show InChI InChI=1S/C23H22FNO3/c24-17-6-7-20-18(14-17)19(26)15-22(28-20)10-12-25(13-11-22)21(27)23(8-9-23)16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
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n/an/a 2.50E+3n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM29830
PNG
(spiro-carboxamide scaffold, 3)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CCc3ccccc23)C1
Show InChI InChI=1S/C22H22ClNO/c23-18-7-5-17(6-8-18)22(11-12-22)20(25)24-14-13-21(15-24)10-9-16-3-1-2-4-19(16)21/h1-8H,9-15H2
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n/an/a 2.60E+3n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM29833
PNG
(spiro-carboxamide scaffold, 6)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(C1)CCCCC2
Show InChI InChI=1S/C19H24ClNO/c20-16-6-4-15(5-7-16)19(10-11-19)17(22)21-13-12-18(14-21)8-2-1-3-9-18/h4-7H,1-3,8-14H2
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n/an/a 3.40E+3n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM29832
PNG
(spiro-carboxamide scaffold, 5)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(C1)CCCc1ccccc21
Show InChI InChI=1S/C23H24ClNO/c24-19-9-7-18(8-10-19)23(12-13-23)21(26)25-15-14-22(16-25)11-3-5-17-4-1-2-6-20(17)22/h1-2,4,6-10H,3,5,11-16H2
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n/an/a 3.40E+3n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))
BDBM29830
PNG
(spiro-carboxamide scaffold, 3)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CCc3ccccc23)C1
Show InChI InChI=1S/C22H22ClNO/c23-18-7-5-17(6-8-18)22(11-12-22)20(25)24-14-13-21(15-24)10-9-16-3-1-2-4-19(16)21/h1-8H,9-15H2
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n/an/a>1.00E+5n/an/an/an/a7.822



Merck-Serono



Assay Description
11beta-HSD2 enzyme activity was assessed in buffer containing NAD, test compound, and human recombinant 11beta-HSD2 expressed in E. coli. Reaction wa...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))
BDBM29832
PNG
(spiro-carboxamide scaffold, 5)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(C1)CCCc1ccccc21
Show InChI InChI=1S/C23H24ClNO/c24-19-9-7-18(8-10-19)23(12-13-23)21(26)25-15-14-22(16-25)11-3-5-17-4-1-2-6-20(17)22/h1-2,4,6-10H,3,5,11-16H2
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n/an/a>1.00E+5n/an/an/an/a7.822



Merck-Serono



Assay Description
11beta-HSD2 enzyme activity was assessed in buffer containing NAD, test compound, and human recombinant 11beta-HSD2 expressed in E. coli. Reaction wa...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))
BDBM29833
PNG
(spiro-carboxamide scaffold, 6)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(C1)CCCCC2
Show InChI InChI=1S/C19H24ClNO/c20-16-6-4-15(5-7-16)19(10-11-19)17(22)21-13-12-18(14-21)8-2-1-3-9-18/h4-7H,1-3,8-14H2
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n/an/a>1.00E+5n/an/an/an/a7.822



Merck-Serono



Assay Description
11beta-HSD2 enzyme activity was assessed in buffer containing NAD, test compound, and human recombinant 11beta-HSD2 expressed in E. coli. Reaction wa...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase type 2


(Homo sapiens (Human))
BDBM29840
PNG
(spiro-carboxamide scaffold, 13)
Show SMILES O=C(N1CCC2(C1)CCCCC2)C1(CC1)c1ccccc1
Show InChI InChI=1S/C19H25NO/c21-17(19(11-12-19)16-7-3-1-4-8-16)20-14-13-18(15-20)9-5-2-6-10-18/h1,3-4,7-8H,2,5-6,9-15H2
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PubMed
n/an/a>1.00E+5n/an/an/an/a7.822



Merck-Serono



Assay Description
11beta-HSD2 enzyme activity was assessed in buffer containing NAD, test compound, and human recombinant 11beta-HSD2 expressed in E. coli. Reaction wa...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
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