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Compile Data Set for Download or QSAR

Found 294 hits from Biovitrum AB   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM22473
PNG
(2-(hexahydro-2,5-methanopentalen-3a(1H)-ylamino)-1...)
Show SMILES O=C1N=C(NC23CC4CC2CC(C3)C4)SC11CCCC1
Show InChI InChI=1S/C16H22N2OS/c19-13-16(3-1-2-4-16)20-14(17-13)18-15-8-10-5-11(9-15)7-12(15)6-10/h10-12H,1-9H2,(H,17,18,19)
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3 -11.5n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216902
PNG
(2-(adamantan-1-ylamino)-5,5-diethyl-oxazol-4-one |...)
Show SMILES CCC1(CC)OC(NC23CC4CC(CC(C4)C2)C3)=NC1=O
Show InChI InChI=1S/C17H26N2O2/c1-3-17(4-2)14(20)18-15(21-17)19-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,3-10H2,1-2H3,(H,18,19,20)
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4n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216921
PNG
(2-(1-adamantylamino)-1-oxa-3-azaspiro[4.4]non-2-en...)
Show SMILES O=C1N=C(NC23CC4CC(CC(C4)C2)C3)OC11CCCC1
Show InChI InChI=1S/C17H24N2O2/c20-14-17(3-1-2-4-17)21-15(18-14)19-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2,(H,18,19,20)
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4n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216910
PNG
(2-(adamantan-2-ylamino)-5-isopropyl-5-methyl-oxazo...)
Show SMILES CC(C)C1(C)OC(NC2C3CC4CC(C3)CC2C4)=NC1=O
Show InChI InChI=1S/C17H26N2O2/c1-9(2)17(3)15(20)19-16(21-17)18-14-12-5-10-4-11(7-12)8-13(14)6-10/h9-14H,4-8H2,1-3H3,(H,18,19,20)
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6n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216904
PNG
(2-(adamantan-1-ylamino)-5-isopropyl-5-methyl-oxazo...)
Show SMILES CC(C)C1(C)OC(NC23CC4CC(CC(C4)C2)C3)=NC1=O
Show InChI InChI=1S/C17H26N2O2/c1-10(2)16(3)14(20)18-15(21-16)19-17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,4-9H2,1-3H3,(H,18,19,20)
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6n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216915
PNG
(2-(2-adamantylamino)-5-methyl-5-(trifluoromethyl)-...)
Show SMILES CC1(OC(NC2C3CC4CC(C3)CC2C4)=NC1=O)C(F)(F)F
Show InChI InChI=1S/C15H19F3N2O2/c1-14(15(16,17)18)12(21)20-13(22-14)19-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,19,20,21)
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7n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216917
PNG
(2-(cyclooctylamino)-5,5-diethyloxazol-4(5H)-one | ...)
Show SMILES CCC1(CC)OC(NC2CCCCCCC2)=NC1=O
Show InChI InChI=1S/C15H26N2O2/c1-3-15(4-2)13(18)17-14(19-15)16-12-10-8-6-5-7-9-11-12/h12H,3-11H2,1-2H3,(H,16,17,18)
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10n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22467
PNG
(2-Amino-1,3-thiazol-4(5H)-one, 6h | 5-methyl-5-pro...)
Show SMILES CCCC1(C)SC(NC23CC4CC2CC(C3)C4)=NC1=O
Show InChI InChI=1S/C16H24N2OS/c1-3-4-15(2)13(19)17-14(20-15)18-16-8-10-5-11(9-16)7-12(16)6-10/h10-12H,3-9H2,1-2H3,(H,17,18,19)
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12 -10.7n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216931
PNG
(2-(2-adamantylamino)-5,5-diethyl-1,3-oxazol-4(5H)-...)
Show SMILES CCC1(CC)OC(NC2C3CC4CC(C3)CC2C4)=NC1=O
Show InChI InChI=1S/C17H26N2O2/c1-3-17(4-2)15(20)19-16(21-17)18-14-12-6-10-5-11(8-12)9-13(14)7-10/h10-14H,3-9H2,1-2H3,(H,18,19,20)
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12n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22472
PNG
(2-Amino-1,3-thiazol-4(5H)-one, 7b | 5,5-diethyl-2-...)
Show SMILES CCC1(CC)SC(NC23CC4CC2CC(C3)C4)=NC1=O
Show InChI InChI=1S/C16H24N2OS/c1-3-16(4-2)13(19)17-14(20-16)18-15-8-10-5-11(9-15)7-12(15)6-10/h10-12H,3-9H2,1-2H3,(H,17,18,19)
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13 -10.6n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22466
PNG
(2-Amino-1,3-thiazol-4(5H)-one, 5h | 5-ethyl-5-meth...)
Show SMILES CCC1(C)SC(NC23CC4CC2CC(C3)C4)=NC1=O
Show InChI InChI=1S/C15H22N2OS/c1-3-14(2)12(18)16-13(19-14)17-15-7-9-4-10(8-15)6-11(15)5-9/h9-11H,3-8H2,1-2H3,(H,16,17,18)
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13 -10.6n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22471
PNG
(2-(cyclooctylamino)-1-thia-3-azaspiro[4.4]non-2-en...)
Show SMILES O=C1N=C(NC2CCCCCCC2)SC11CCCC1
Show InChI InChI=1S/C15H24N2OS/c18-13-15(10-6-7-11-15)19-14(17-13)16-12-8-4-2-1-3-5-9-12/h12H,1-11H2,(H,16,17,18)
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14 -10.6n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216901
PNG
(2-cyclooctylamino-1-oxa-3-aza-spiro[4.4]non-2-en-4...)
Show SMILES O=C1N=C(NC2CCCCCCC2)OC11CCCC1
Show InChI InChI=1S/C15H24N2O2/c18-13-15(10-6-7-11-15)19-14(17-13)16-12-8-4-2-1-3-5-9-12/h12H,1-11H2,(H,16,17,18)
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14n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216912
PNG
(2-(cyclooctylamino)-5-methyl-5-(trifluoromethyl)ox...)
Show SMILES CC1(OC(NC2CCCCCCC2)=NC1=O)C(F)(F)F
Show InChI InChI=1S/C13H19F3N2O2/c1-12(13(14,15)16)10(19)18-11(20-12)17-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3,(H,17,18,19)
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17n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216914
PNG
(2-(cyclooctylamino)-5-isopropyl-5-methyloxazol-4(5...)
Show SMILES CC(C)C1(C)OC(NC2CCCCCCC2)=NC1=O
Show InChI InChI=1S/C15H26N2O2/c1-11(2)15(3)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h11-12H,4-10H2,1-3H3,(H,16,17,18)
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17n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216911
PNG
(2-(adamantan-2-ylamino)-1-oxa-3-aza-spiro[4.4]non-...)
Show SMILES O=C1N=C(NC2C3CC4CC(C3)CC2C4)OC11CCCC1
Show InChI InChI=1S/C17H24N2O2/c20-15-17(3-1-2-4-17)21-16(19-15)18-14-12-6-10-5-11(8-12)9-13(14)7-10/h10-14H,1-9H2,(H,18,19,20)
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18n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216916
PNG
(5,5-diethyl-2-[(S)-1-(2-trifluoromethyl-phenyl)-et...)
Show SMILES CCC1(CC)OC(N[C@@H](C)c2ccccc2C(F)(F)F)=NC1=O
Show InChI InChI=1S/C16H19F3N2O2/c1-4-15(5-2)13(22)21-14(23-15)20-10(3)11-8-6-7-9-12(11)16(17,18)19/h6-10H,4-5H2,1-3H3,(H,20,21,22)/t10-/m0/s1
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19n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22474
PNG
(2-(adamantan-1-ylamino)-5,5-diethyl-4,5-dihydro-1,...)
Show SMILES CCC1(CC)SC(NC23CC4CC(CC(C4)C2)C3)=NC1=O
Show InChI InChI=1S/C17H26N2OS/c1-3-17(4-2)14(20)18-15(21-17)19-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,3-10H2,1-2H3,(H,18,19,20)
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20 -10.4n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216918
PNG
(8-benzyl-2-[(S)-1-(2-trifluoromethyl-phenyl)-ethyl...)
Show SMILES C[C@H](NC1=NC(=O)C2(CCN(Cc3ccccc3)CC2)O1)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C23H24F3N3O2/c1-16(18-9-5-6-10-19(18)23(24,25)26)27-21-28-20(30)22(31-21)11-13-29(14-12-22)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,27,28,30)/t16-/m0/s1
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20n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216903
PNG
(2-(cycloheptylamino)-5-isopropyl-5-methyloxazol-4(...)
Show SMILES CC(C)C1(C)OC(NC2CCCCCC2)=NC1=O
Show InChI InChI=1S/C14H24N2O2/c1-10(2)14(3)12(17)16-13(18-14)15-11-8-6-4-5-7-9-11/h10-11H,4-9H2,1-3H3,(H,15,16,17)
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22n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22469
PNG
(2-(adamantan-1-ylamino)-5-methyl-5-propyl-4,5-dihy...)
Show SMILES CCCC1(C)SC(NC23CC4CC(CC(C4)C2)C3)=NC1=O
Show InChI InChI=1S/C17H26N2OS/c1-3-4-16(2)14(20)18-15(21-16)19-17-8-11-5-12(9-17)7-13(6-11)10-17/h11-13H,3-10H2,1-2H3,(H,18,19,20)
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24 -10.3n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22468
PNG
(2-(adamantan-1-ylamino)-5-ethyl-5-methyl-4,5-dihyd...)
Show SMILES CCC1(C)SC(NC23CC4CC(CC(C4)C2)C3)=NC1=O
Show InChI InChI=1S/C16H24N2OS/c1-3-15(2)13(19)17-14(20-15)18-16-7-10-4-11(8-16)6-12(5-10)9-16/h10-12H,3-9H2,1-2H3,(H,17,18,19)
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24 -10.3n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216909
PNG
(2-(3-hydroxy-adamantan-1-ylamino)-5-isopropyl-5-me...)
Show SMILES CC(C)C1(C)OC(NC23CC4CC(CC(O)(C4)C2)C3)=NC1=O
Show InChI InChI=1S/C17H26N2O3/c1-10(2)15(3)13(20)18-14(22-15)19-16-5-11-4-12(6-16)8-17(21,7-11)9-16/h10-12,21H,4-9H2,1-3H3,(H,18,19,20)
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25n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22463
PNG
(2-Amino-1,3-thiazol-4(5H)-one, 6f | 2-{bicyclo[2.2...)
Show SMILES CCCC1(C)SC(NC23CCC(CC2)C3)=NC1=O
Show InChI InChI=1S/C14H22N2OS/c1-3-6-13(2)11(17)15-12(18-13)16-14-7-4-10(9-14)5-8-14/h10H,3-9H2,1-2H3,(H,15,16,17)
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25 -10.3n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22470
PNG
(2-(cyclooctylamino)-5,5-diethyl-4,5-dihydro-1,3-th...)
Show SMILES CCC1(CC)SC(NC2CCCCCCC2)=NC1=O
Show InChI InChI=1S/C15H26N2OS/c1-3-15(4-2)13(18)17-14(19-15)16-12-10-8-6-5-7-9-11-12/h12H,3-11H2,1-2H3,(H,16,17,18)
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26 -10.2n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22475
PNG
(2-(adamantan-1-ylamino)-1-thia-3-azaspiro[4.4]non-...)
Show SMILES O=C1N=C(NC23CC4CC(CC(C4)C2)C3)SC11CCCC1
Show InChI InChI=1S/C17H24N2OS/c20-14-17(3-1-2-4-17)21-15(18-14)19-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2,(H,18,19,20)
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28 -10.2n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22459
PNG
(2-(cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-...)
Show SMILES CCCC1(C)SC(NC2CCCCCCC2)=NC1=O
Show InChI InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)
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28 -10.2n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22457
PNG
(2-(cycloheptylamino)-5-methyl-5-propyl-4,5-dihydro...)
Show SMILES CCCC1(C)SC(NC2CCCCCC2)=NC1=O
Show InChI InChI=1S/C14H24N2OS/c1-3-10-14(2)12(17)16-13(18-14)15-11-8-6-4-5-7-9-11/h11H,3-10H2,1-2H3,(H,15,16,17)
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32 -10.1n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22455
PNG
(2-Amino-1,3-thiazol-4(5H)-one, 6b | 2-[(cyclohexyl...)
Show SMILES CCCC1(C)SC(NCC2CCCCC2)=NC1=O
Show InChI InChI=1S/C14H24N2OS/c1-3-9-14(2)12(17)16-13(18-14)15-10-11-7-5-4-6-8-11/h11H,3-10H2,1-2H3,(H,15,16,17)
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34 -10.1n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22461
PNG
(2-Amino-1,3-thiazol-4(5H)-one, 6e | 5-methyl-5-pro...)
Show SMILES CCCC1(C)SC(NC2C(C)(C)C2(C)C)=NC1=O
Show InChI InChI=1S/C14H24N2OS/c1-7-8-14(6)10(17)16-11(18-14)15-9-12(2,3)13(9,4)5/h9H,7-8H2,1-6H3,(H,15,16,17)
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38 -10.0n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216907
PNG
(5,5-diethyl-2-(3-hydroxy-adamantan-1-ylamino)-oxaz...)
Show SMILES CCC1(CC)OC(NC23CC4CC(CC(O)(C4)C2)C3)=NC1=O
Show InChI InChI=1S/C17H26N2O3/c1-3-17(4-2)13(20)18-14(22-17)19-15-6-11-5-12(7-15)9-16(21,8-11)10-15/h11-12,21H,3-10H2,1-2H3,(H,18,19,20)
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39n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216928
PNG
(2-(1-adamantylamino)-1,8-dioxa-3-azaspiro[4.5]dec-...)
Show SMILES O=C1N=C(NC23CC4CC(CC(C4)C2)C3)OC11CCOCC1
Show InChI InChI=1S/C17H24N2O3/c20-14-17(1-3-21-4-2-17)22-15(18-14)19-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2,(H,18,19,20)
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43n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216922
PNG
(5-isopropyl-5-methyl-2-[(S)-1-(2-trifluoromethyl-p...)
Show SMILES CC(C)C1(C)OC(N[C@@H](C)c2ccccc2C(F)(F)F)=NC1=O
Show InChI InChI=1S/C16H19F3N2O2/c1-9(2)15(4)13(22)21-14(23-15)20-10(3)11-7-5-6-8-12(11)16(17,18)19/h5-10H,1-4H3,(H,20,21,22)/t10-,15?/m0/s1
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46n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22458
PNG
(2-(cyclooctylamino)-5-ethyl-5-methyl-4,5-dihydro-1...)
Show SMILES CCC1(C)SC(NC2CCCCCCC2)=NC1=O
Show InChI InChI=1S/C14H24N2OS/c1-3-14(2)12(17)16-13(18-14)15-11-9-7-5-4-6-8-10-11/h11H,3-10H2,1-2H3,(H,15,16,17)
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47 -9.89n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22453
PNG
(2-(cyclohexylamino)-5-methyl-5-propyl-4,5-dihydro-...)
Show SMILES CCCC1(C)SC(NC2CCCCC2)=NC1=O
Show InChI InChI=1S/C13H22N2OS/c1-3-9-13(2)11(16)15-12(17-13)14-10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,14,15,16)
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55 -9.80n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22460
PNG
(2-Amino-1,3-thiazol-4(5H)-one, 5e | 5-ethyl-5-meth...)
Show SMILES CCC1(C)SC(NC2C(C)(C)C2(C)C)=NC1=O
Show InChI InChI=1S/C13H22N2OS/c1-7-13(6)9(16)15-10(17-13)14-8-11(2,3)12(8,4)5/h8H,7H2,1-6H3,(H,14,15,16)
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58 -9.77n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22454
PNG
(2-Amino-1,3-thiazol-4(5H)-one, 5b | 2-[(cyclohexyl...)
Show SMILES CCC1(C)SC(NCC2CCCCC2)=NC1=O
Show InChI InChI=1S/C13H22N2OS/c1-3-13(2)11(16)15-12(17-13)14-9-10-7-5-4-6-8-10/h10H,3-9H2,1-2H3,(H,14,15,16)
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64 -9.71n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22462
PNG
(2-Amino-1,3-thiazol-4(5H)-one, 5f | 2-{bicyclo[2.2...)
Show SMILES CCC1(C)SC(NC23CCC(CC2)C3)=NC1=O
Show InChI InChI=1S/C13H20N2OS/c1-3-12(2)10(16)14-11(17-12)15-13-6-4-9(8-13)5-7-13/h9H,3-8H2,1-2H3,(H,14,15,16)
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73 -9.63n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50216920
PNG
(5-isopropyl-5-methyl-2-((S)-1-phenylethylamino)oxa...)
Show SMILES CC(C)C1(C)OC(N[C@@H](C)c2ccccc2)=NC1=O
Show InChI InChI=1S/C15H20N2O2/c1-10(2)15(4)13(18)17-14(19-15)16-11(3)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,16,17,18)/t11-,15?/m0/s1
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77n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Binding affinity to human 11beta-HSD1 by SPA assay


Bioorg Med Chem Lett 17: 4837-40 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.054
BindingDB Entry DOI: 10.7270/Q2MP52ZC
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22456
PNG
(2-(cycloheptylamino)-5-ethyl-5-methyl-4,5-dihydro-...)
Show SMILES CCC1(C)SC(NC2CCCCCC2)=NC1=O
Show InChI InChI=1S/C13H22N2OS/c1-3-13(2)11(16)15-12(17-13)14-10-8-6-4-5-7-9-10/h10H,3-9H2,1-2H3,(H,14,15,16)
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82 -9.56n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50121409
PNG
(CHEMBL118206 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)/p-1
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100n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00791-6
BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50210886
PNG
(1-(1-(3,4-dimethylbenzoyl)piperidin-4-yl)-1H-benzo...)
Show SMILES Cc1ccc(cc1C)C(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H23N3O2/c1-14-7-8-16(13-15(14)2)20(25)23-11-9-17(10-12-23)24-19-6-4-3-5-18(19)22-21(24)26/h3-8,13,17H,9-12H2,1-2H3,(H,22,26)
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100n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by SPA


Bioorg Med Chem Lett 17: 3421-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.083
BindingDB Entry DOI: 10.7270/Q2GX4B72
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50210884
PNG
(1-(1-(3-methoxy-4-methylbenzoyl)piperidin-4-yl)-1H...)
Show SMILES COc1cc(ccc1C)C(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H23N3O3/c1-14-7-8-15(13-19(14)27-2)20(25)23-11-9-16(10-12-23)24-18-6-4-3-5-17(18)22-21(24)26/h3-8,13,16H,9-12H2,1-2H3,(H,22,26)
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110n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by SPA


Bioorg Med Chem Lett 17: 3421-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.083
BindingDB Entry DOI: 10.7270/Q2GX4B72
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM22473
PNG
(2-(hexahydro-2,5-methanopentalen-3a(1H)-ylamino)-1...)
Show SMILES O=C1N=C(NC23CC4CC2CC(C3)C4)SC11CCCC1
Show InChI InChI=1S/C16H22N2OS/c19-13-16(3-1-2-4-16)20-14(17-13)18-15-8-10-5-11(9-15)7-12(15)6-10/h10-12H,1-9H2,(H,17,18,19)
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120 -9.34n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
Enzyme assays were performed using purified recombinant enzymes, incubating with test compound and [3H]cortisone/NADPH. After incubation, the amount ...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22451
PNG
(2-(cyclohexylamino)-5-ethyl-5-methyl-4,5-dihydro-1...)
Show SMILES CCC1(C)SC(NC2CCCCC2)=NC1=O
Show InChI InChI=1S/C12H20N2OS/c1-3-12(2)10(15)14-11(16-12)13-9-7-5-4-6-8-9/h9H,3-8H2,1-2H3,(H,13,14,15)
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126 -9.31n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50210892
PNG
(1-(1-(3-methoxy-4-methylbenzoyl)piperidin-4-yl)-4-...)
Show SMILES COc1cc(ccc1C)C(=O)N1CCC(CC1)n1c2cccc(C)c2[nH]c1=O
Show InChI InChI=1S/C22H25N3O3/c1-14-7-8-16(13-19(14)28-3)21(26)24-11-9-17(10-12-24)25-18-6-4-5-15(2)20(18)23-22(25)27/h4-8,13,17H,9-12H2,1-3H3,(H,23,27)
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140n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by SPA


Bioorg Med Chem Lett 17: 3421-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.083
BindingDB Entry DOI: 10.7270/Q2GX4B72
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM22465
PNG
(2-Amino-1,3-thiazol-4(5H)-one, 6g | 2-{bicyclo[2.2...)
Show SMILES CCCC1(C)SC(NC2C3CCC2CC3)=NC1=O
Show InChI InChI=1S/C14H22N2OS/c1-3-8-14(2)12(17)16-13(18-14)15-11-9-4-5-10(11)7-6-9/h9-11H,3-8H2,1-2H3,(H,15,16,17)
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149 -9.21n/an/an/an/an/a7.222



Biovitrum AB



Assay Description
The 11beta-HSD1 enzyme assay was carried out in the replica plates of the compounds in reaction buffer containing substrate mixture [3H]-cortisone/NA...


J Med Chem 51: 2933-43 (2008)


Article DOI: 10.1021/jm701551j
BindingDB Entry DOI: 10.7270/Q2HM56Q8
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50121424
PNG
(CHEMBL119111 | Lithium; 5-(6-chloro-pyrazin-2-ylox...)
Show SMILES [O-]C(=O)c1cc(Oc2cncc(Cl)n2)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H10Cl3N3O4/c19-9-1-3-11(13(20)5-9)17(25)23-14-4-2-10(6-12(14)18(26)27)28-16-8-22-7-15(21)24-16/h1-8H,(H,23,25)(H,26,27)/p-1
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160n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00791-6
BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50121420
PNG
(CHEMBL330938 | Lithium; 2-(2,4-dichloro-benzoylami...)
Show SMILES [O-]C(=O)c1cc(Oc2ncccc2[N+]([O-])=O)ccc1NC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H11Cl2N3O6/c20-10-3-5-12(14(21)8-10)17(25)23-15-6-4-11(9-13(15)19(26)27)30-18-16(24(28)29)2-1-7-22-18/h1-9H,(H,23,25)(H,26,27)/p-1
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170n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome pr...


Bioorg Med Chem Lett 12: 3565-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00791-6
BindingDB Entry DOI: 10.7270/Q2Q23ZK5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50210890
PNG
(3-(1-(3-methoxy-4-methylbenzoyl)piperidin-4-yl)ben...)
Show SMILES COc1cc(ccc1C)C(=O)N1CCC(CC1)n1c2ccccc2sc1=O
Show InChI InChI=1S/C21H22N2O3S/c1-14-7-8-15(13-18(14)26-2)20(24)22-11-9-16(10-12-22)23-17-5-3-4-6-19(17)27-21(23)25/h3-8,13,16H,9-12H2,1-2H3
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170n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by SPA


Bioorg Med Chem Lett 17: 3421-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.083
BindingDB Entry DOI: 10.7270/Q2GX4B72
More data for this
Ligand-Target Pair
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