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Compile Data Set for Download or QSAR

Found 831 hits with Last Name = 'powers' and Initial = 'jp'   
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))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using variable cofactor NADPH concentration by Lineweaver burk plot


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using variable substrate cortisol concentration by Lineweaver burk plot


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28365
PNG
(CHEMBL512355 | N-[4-(2-cyanoethyl)cyclohexyl]-N-cy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CCC#N)CC1)C(F)(F)F |r,wU:15.16,1.0,wD:18.20,1.1,(-12.83,5.36,;-11.49,6.13,;-12.98,6.52,;-10.16,5.36,;-10.16,3.81,;-8.83,3.04,;-7.49,3.81,;-7.49,5.36,;-8.83,6.13,;-6.16,3.05,;-6.16,1.51,;-4.83,3.82,;-4.83,5.36,;-5.57,6.7,;-4.03,6.67,;-3.49,3.05,;-2.16,3.82,;-.82,3.05,;-.82,1.5,;.51,.73,;1.84,1.51,;3.18,.74,;4.51,-.03,;-2.16,.73,;-3.49,1.5,;-11.49,7.67,;-10.16,8.44,;-12.83,8.44,;-11.49,9.21,)|
Show InChI InChI=1S/C22H27F3N2O2/c1-21(29,22(23,24)25)17-8-6-16(7-9-17)20(28)27(19-12-13-19)18-10-4-15(5-11-18)3-2-14-26/h6-9,15,18-19,29H,2-5,10-13H2,1H3/t15-,18-,21-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of 11beta-HSD1 in human adipocytes


J Med Chem 51: 3953-60 (2008)


Article DOI: 10.1021/jm800310g
BindingDB Entry DOI: 10.7270/Q2P84CSZ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320340
PNG
((R)-(3-methyl-4-(4-p-tolylphthalazin-1-yl)piperazi...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(C)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H26N4O/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)31-17-16-30(18-20(31)2)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248471
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-...)
Show SMILES C[C@@H]1CN(CC2(CC2)c2ccncc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C23H28F3N3O3S/c1-17-15-28(16-22(9-10-22)19-7-11-27-12-8-19)13-14-29(17)33(31,32)20-5-3-18(4-6-20)21(2,30)23(24,25)26/h3-8,11-12,17,30H,9-10,13-16H2,1-2H3/t17-,21?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248519
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-...)
Show SMILES C[C@@H]1CN(CC2(CCC2)c2cccnc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C24H30F3N3O3S/c1-18-16-29(17-23(10-4-11-23)20-5-3-12-28-15-20)13-14-30(18)34(32,33)21-8-6-19(7-9-21)22(2,31)24(25,26)27/h3,5-9,12,15,18,31H,4,10-11,13-14,16-17H2,1-2H3/t18-,22?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50334681
PNG
(((1R)-4-(N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](COC(N)=O)(CC1)c1ccc(F)cc1)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.28,(.46,-29.77,;1.79,-28.99,;.3,-28.6,;3.13,-29.75,;4.46,-28.98,;5.8,-29.75,;5.79,-31.29,;4.47,-32.06,;3.14,-31.3,;7.13,-32.05,;7.14,-33.59,;8.46,-31.28,;8.46,-29.74,;9.23,-28.41,;7.69,-28.41,;9.8,-32.04,;11.13,-31.27,;12.46,-32.04,;12.46,-33.59,;13.89,-33.03,;15.1,-33.99,;16.53,-33.42,;17.74,-34.39,;16.76,-31.9,;11.13,-34.35,;9.8,-33.59,;13.22,-34.92,;12.44,-36.24,;13.2,-37.57,;14.73,-37.58,;15.49,-38.92,;15.5,-36.25,;14.74,-34.92,;1.78,-27.45,;3.11,-26.67,;.44,-26.68,;1.38,-25.96,)|
Show InChI InChI=1S/C27H30F4N2O4/c1-25(36,27(29,30)31)18-4-2-17(3-5-18)23(34)33(21-10-11-21)22-12-14-26(15-13-22,16-37-24(32)35)19-6-8-20(28)9-7-19/h2-9,21-22,36H,10-16H2,1H3,(H2,32,35)/t22-,25-,26-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay


Bioorg Med Chem Lett 21: 405-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.129
BindingDB Entry DOI: 10.7270/Q2K937SB
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248472
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-...)
Show SMILES C[C@@H]1CN(CC2(CC2)c2cccnc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C23H28F3N3O3S/c1-17-15-28(16-22(9-10-22)19-4-3-11-27-14-19)12-13-29(17)33(31,32)20-7-5-18(6-8-20)21(2,30)23(24,25)26/h3-8,11,14,17,30H,9-10,12-13,15-16H2,1-2H3/t17-,21?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248521
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-...)
Show SMILES C[C@@H]1CN(CC2(CCCC2)c2cccnc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C25H32F3N3O3S/c1-19-17-30(18-24(11-3-4-12-24)21-6-5-13-29-16-21)14-15-31(19)35(33,34)22-9-7-20(8-10-22)23(2,32)25(26,27)28/h5-10,13,16,19,32H,3-4,11-12,14-15,17-18H2,1-2H3/t19-,23?/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50331363
PNG
((S)-3'-cyclopropyl-4'-(4-(1,1,1-trifluoro-2-hydrox...)
Show SMILES C[C@](O)(c1ccc(cc1)S(=O)(=O)c1ccc(cc1C1CC1)-c1ccc(cc1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C25H20F3NO3S/c1-24(30,25(26,27)28)20-9-11-21(12-10-20)33(31,32)23-13-8-19(14-22(23)18-6-7-18)17-4-2-16(15-29)3-5-17/h2-5,8-14,18,30H,6-7H2,1H3/t24-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 7071-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.097
BindingDB Entry DOI: 10.7270/Q21G0MHX
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50334680
PNG
(((1R)-4-(N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](COC(N)=O)(CC1)c1ccccc1F)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.28,(10.24,-34.27,;11.57,-33.49,;10.08,-33.1,;12.91,-34.25,;14.24,-33.48,;15.58,-34.25,;15.57,-35.79,;14.25,-36.56,;12.92,-35.8,;16.91,-36.55,;16.91,-38.09,;18.24,-35.78,;18.24,-34.24,;19.01,-32.91,;17.46,-32.91,;19.58,-36.54,;20.91,-35.77,;22.24,-36.54,;22.24,-38.09,;23.66,-37.51,;24.88,-38.45,;26.31,-37.87,;27.53,-38.82,;26.52,-36.34,;20.91,-38.85,;19.58,-38.09,;23,-39.42,;24.52,-39.42,;25.28,-40.75,;24.51,-42.08,;22.97,-42.07,;22.22,-40.74,;20.68,-40.73,;11.56,-31.95,;12.89,-31.17,;10.22,-31.18,;11.16,-30.46,)|
Show InChI InChI=1S/C27H30F4N2O4/c1-25(36,27(29,30)31)18-8-6-17(7-9-18)23(34)33(19-10-11-19)20-12-14-26(15-13-20,16-37-24(32)35)21-4-2-3-5-22(21)28/h2-9,19-20,36H,10-16H2,1H3,(H2,32,35)/t20-,25-,26-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay


Bioorg Med Chem Lett 21: 405-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.129
BindingDB Entry DOI: 10.7270/Q2K937SB
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248518
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-...)
Show SMILES C[C@@H]1CN(CC2(CCC2)c2ccncc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C24H30F3N3O3S/c1-18-16-29(17-23(10-3-11-23)20-8-12-28-13-9-20)14-15-30(18)34(32,33)21-6-4-19(5-7-21)22(2,31)24(25,26)27/h4-9,12-13,18,31H,3,10-11,14-17H2,1-2H3/t18-,22?/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28369
PNG
(N-{4-[(1-cyanocyclopropyl)methyl]cyclohexyl}-N-cyc...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CC2(CC2)C#N)CC1)C(F)(F)F |r,wU:15.16,1.0,wD:18.20,1.1,(-12.83,5.36,;-11.49,6.13,;-12.98,6.52,;-10.16,5.36,;-10.16,3.81,;-8.83,3.04,;-7.49,3.81,;-7.49,5.36,;-8.83,6.13,;-6.16,3.05,;-6.16,1.51,;-4.83,3.82,;-4.83,5.36,;-5.57,6.7,;-4.03,6.67,;-3.49,3.05,;-2.16,3.82,;-.82,3.05,;-.82,1.5,;.51,.73,;1.84,1.51,;1.07,2.84,;2.61,2.84,;3.18,.74,;4.51,-.03,;-2.16,.73,;-3.49,1.5,;-11.49,7.67,;-10.16,8.44,;-12.83,8.44,;-11.49,9.21,)|
Show InChI InChI=1S/C24H29F3N2O2/c1-22(31,24(25,26)27)18-6-4-17(5-7-18)21(30)29(20-10-11-20)19-8-2-16(3-9-19)14-23(15-28)12-13-23/h4-7,16,19-20,31H,2-3,8-14H2,1H3/t16-,19-,22-/m0/s1
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n/an/a 0.600n/an/an/an/a7.522



Amgen



Assay Description
Enzyme assays were performed using purified recombinant human 11beta-HSD1. The fractional conversion of cortisone to cortisol was used to determine e...


Bioorg Med Chem Lett 19: 1797-801 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.058
BindingDB Entry DOI: 10.7270/Q2FB5180
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28365
PNG
(CHEMBL512355 | N-[4-(2-cyanoethyl)cyclohexyl]-N-cy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CCC#N)CC1)C(F)(F)F |r,wU:15.16,1.0,wD:18.20,1.1,(-12.83,5.36,;-11.49,6.13,;-12.98,6.52,;-10.16,5.36,;-10.16,3.81,;-8.83,3.04,;-7.49,3.81,;-7.49,5.36,;-8.83,6.13,;-6.16,3.05,;-6.16,1.51,;-4.83,3.82,;-4.83,5.36,;-5.57,6.7,;-4.03,6.67,;-3.49,3.05,;-2.16,3.82,;-.82,3.05,;-.82,1.5,;.51,.73,;1.84,1.51,;3.18,.74,;4.51,-.03,;-2.16,.73,;-3.49,1.5,;-11.49,7.67,;-10.16,8.44,;-12.83,8.44,;-11.49,9.21,)|
Show InChI InChI=1S/C22H27F3N2O2/c1-21(29,22(23,24)25)17-8-6-16(7-9-17)20(28)27(19-12-13-19)18-10-4-15(5-11-18)3-2-14-26/h6-9,15,18-19,29H,2-5,10-13H2,1H3/t15-,18-,21-/m0/s1
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n/an/a 0.700n/an/an/an/a7.522



Amgen



Assay Description
Enzyme assays were performed using purified recombinant human 11beta-HSD1. The fractional conversion of cortisone to cortisol was used to determine e...


Bioorg Med Chem Lett 19: 1797-801 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.058
BindingDB Entry DOI: 10.7270/Q2FB5180
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50243635
PNG
((S)-N-[trans-4-(4-Cyanophenyl)cyclohexyl]-4-[1,1,1...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@H](CC1)c1ccc(cc1)C#N)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.23,(-8.78,-33.82,;-8.02,-32.49,;-9.36,-31.72,;-6.68,-33.26,;-6.69,-34.8,;-5.35,-35.57,;-4.01,-34.8,;-4.02,-33.25,;-5.35,-32.49,;-2.68,-35.57,;-2.68,-37.11,;-1.35,-34.8,;-1.35,-33.26,;-.59,-31.92,;-2.13,-31.92,;-.01,-35.57,;1.31,-34.79,;2.65,-35.57,;2.65,-37.11,;1.31,-37.88,;-.02,-37.11,;3.97,-37.88,;3.97,-39.42,;5.3,-40.19,;6.63,-39.43,;6.63,-37.88,;5.3,-37.11,;7.97,-40.2,;9.29,-40.97,;-7.25,-31.15,;-6.49,-29.81,;-5.91,-31.92,;-8.59,-30.39,)|
Show InChI InChI=1S/C26H27F3N2O2/c1-25(33,26(27,28)29)21-10-6-20(7-11-21)24(32)31(23-14-15-23)22-12-8-19(9-13-22)18-4-2-17(16-30)3-5-18/h2-7,10-11,19,22-23,33H,8-9,12-15H2,1H3/t19-,22-,25-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay


J Med Chem 51: 3953-60 (2008)


Article DOI: 10.1021/jm800310g
BindingDB Entry DOI: 10.7270/Q2P84CSZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28365
PNG
(CHEMBL512355 | N-[4-(2-cyanoethyl)cyclohexyl]-N-cy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CCC#N)CC1)C(F)(F)F |r,wU:15.16,1.0,wD:18.20,1.1,(-12.83,5.36,;-11.49,6.13,;-12.98,6.52,;-10.16,5.36,;-10.16,3.81,;-8.83,3.04,;-7.49,3.81,;-7.49,5.36,;-8.83,6.13,;-6.16,3.05,;-6.16,1.51,;-4.83,3.82,;-4.83,5.36,;-5.57,6.7,;-4.03,6.67,;-3.49,3.05,;-2.16,3.82,;-.82,3.05,;-.82,1.5,;.51,.73,;1.84,1.51,;3.18,.74,;4.51,-.03,;-2.16,.73,;-3.49,1.5,;-11.49,7.67,;-10.16,8.44,;-12.83,8.44,;-11.49,9.21,)|
Show InChI InChI=1S/C22H27F3N2O2/c1-21(29,22(23,24)25)17-8-6-16(7-9-17)20(28)27(19-12-13-19)18-10-4-15(5-11-18)3-2-14-26/h6-9,15,18-19,29H,2-5,10-13H2,1H3/t15-,18-,21-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay


J Med Chem 51: 3953-60 (2008)


Article DOI: 10.1021/jm800310g
BindingDB Entry DOI: 10.7270/Q2P84CSZ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320341
PNG
((R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methy...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(Cl)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H23ClN4O/c1-18-17-30(26(32)20-7-3-2-4-8-20)15-16-31(18)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h2-14,18H,15-17H2,1H3/t18-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50243635
PNG
((S)-N-[trans-4-(4-Cyanophenyl)cyclohexyl]-4-[1,1,1...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@H](CC1)c1ccc(cc1)C#N)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.23,(-8.78,-33.82,;-8.02,-32.49,;-9.36,-31.72,;-6.68,-33.26,;-6.69,-34.8,;-5.35,-35.57,;-4.01,-34.8,;-4.02,-33.25,;-5.35,-32.49,;-2.68,-35.57,;-2.68,-37.11,;-1.35,-34.8,;-1.35,-33.26,;-.59,-31.92,;-2.13,-31.92,;-.01,-35.57,;1.31,-34.79,;2.65,-35.57,;2.65,-37.11,;1.31,-37.88,;-.02,-37.11,;3.97,-37.88,;3.97,-39.42,;5.3,-40.19,;6.63,-39.43,;6.63,-37.88,;5.3,-37.11,;7.97,-40.2,;9.29,-40.97,;-7.25,-31.15,;-6.49,-29.81,;-5.91,-31.92,;-8.59,-30.39,)|
Show InChI InChI=1S/C26H27F3N2O2/c1-25(33,26(27,28)29)21-10-6-20(7-11-21)24(32)31(23-14-15-23)22-12-8-19(9-13-22)18-4-2-17(16-30)3-5-18/h2-7,10-11,19,22-23,33H,8-9,12-15H2,1H3/t19-,22-,25-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cort...


Bioorg Med Chem Lett 19: 1446-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.026
BindingDB Entry DOI: 10.7270/Q2TD9Z8S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50334673
PNG
(CHEMBL1642593 | N-((4S)-4-(3-amino-3-oxopropyl)-4-...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](CCC(N)=O)(CC1)c1ccccc1)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.28,(8.32,-10.39,;9.65,-9.61,;8.16,-9.22,;10.99,-10.38,;12.32,-9.6,;13.66,-10.37,;13.66,-11.91,;12.34,-12.68,;11,-11.93,;14.99,-12.67,;15,-14.22,;16.33,-11.9,;16.32,-10.36,;17.09,-9.03,;15.55,-9.03,;17.66,-12.67,;18.99,-11.89,;20.32,-12.67,;20.32,-14.21,;21.65,-13.43,;22.99,-14.19,;24.32,-13.41,;25.66,-14.17,;24.31,-11.87,;18.99,-14.97,;17.66,-14.21,;21.08,-15.54,;20.3,-16.86,;21.06,-18.19,;22.59,-18.2,;23.36,-16.87,;22.6,-15.55,;9.65,-8.07,;10.98,-7.29,;8.31,-7.3,;9.24,-6.58,)|
Show InChI InChI=1S/C28H33F3N2O3/c1-26(36,28(29,30)31)20-9-7-19(8-10-20)25(35)33(22-11-12-22)23-13-16-27(17-14-23,18-15-24(32)34)21-5-3-2-4-6-21/h2-10,22-23,36H,11-18H2,1H3,(H2,32,34)/t23-,26-,27-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay


Bioorg Med Chem Lett 21: 405-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.129
BindingDB Entry DOI: 10.7270/Q2K937SB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248520
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-...)
Show SMILES C[C@@H]1CN(CC2(CCCC2)c2ccncc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C25H32F3N3O3S/c1-19-17-30(18-24(11-3-4-12-24)21-9-13-29-14-10-21)15-16-31(19)35(33,34)22-7-5-20(6-8-22)23(2,32)25(26,27)28/h5-10,13-14,19,32H,3-4,11-12,15-18H2,1-2H3/t19-,23?/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50243632
PNG
((S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropa...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)C1CCCCC1)C(F)(F)F |r|
Show InChI InChI=1S/C19H24F3NO2/c1-18(25,19(20,21)22)14-9-7-13(8-10-14)17(24)23(16-11-12-16)15-5-3-2-4-6-15/h7-10,15-16,25H,2-6,11-12H2,1H3/t18-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay


J Med Chem 51: 3953-60 (2008)


Article DOI: 10.1021/jm800310g
BindingDB Entry DOI: 10.7270/Q2P84CSZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 7071-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.097
BindingDB Entry DOI: 10.7270/Q21G0MHX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28367
PNG
(N-[4-(2-cyano-2,2-dimethylethyl)cyclohexyl]-N-cycl...)
Show SMILES CC(C)(C[C@H]1CC[C@@H](CC1)N(C1CC1)C(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F)C#N |r,wU:7.10,22.25,wD:4.3,22.26,(1.07,2.84,;1.84,1.51,;2.61,2.84,;.51,.73,;-.82,1.5,;-.82,3.05,;-2.16,3.82,;-3.49,3.05,;-3.49,1.5,;-2.16,.73,;-4.83,3.82,;-4.83,5.36,;-5.57,6.7,;-4.03,6.67,;-6.16,3.05,;-6.16,1.51,;-7.49,3.81,;-8.83,3.04,;-10.16,3.81,;-10.16,5.36,;-8.83,6.13,;-7.49,5.36,;-11.49,6.13,;-12.83,5.36,;-12.98,6.52,;-11.49,7.67,;-10.16,8.44,;-12.83,8.44,;-11.49,9.21,;3.18,.74,;4.51,-.03,)|
Show InChI InChI=1S/C24H31F3N2O2/c1-22(2,15-28)14-16-4-10-19(11-5-16)29(20-12-13-20)21(30)17-6-8-18(9-7-17)23(3,31)24(25,26)27/h6-9,16,19-20,31H,4-5,10-14H2,1-3H3/t16-,19-,23-/m0/s1
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n/an/a 0.880n/an/an/an/a7.522



Amgen



Assay Description
Enzyme assays were performed using purified recombinant human 11beta-HSD1. The fractional conversion of cortisone to cortisol was used to determine e...


Bioorg Med Chem Lett 19: 1797-801 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.058
BindingDB Entry DOI: 10.7270/Q2FB5180
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50331361
PNG
((S)-3'-chloro-4'-(4-(1,1,1-trifluoro-2-hydroxyprop...)
Show SMILES C[C@](O)(c1ccc(cc1)S(=O)(=O)c1ccc(cc1Cl)-c1ccc(cc1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C22H15ClF3NO3S/c1-21(28,22(24,25)26)17-7-9-18(10-8-17)31(29,30)20-11-6-16(12-19(20)23)15-4-2-14(13-27)3-5-15/h2-12,28H,1H3/t21-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 7071-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.097
BindingDB Entry DOI: 10.7270/Q21G0MHX
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248469
PNG
(2-(4-((R)-4-(2,2-difluoro-2-(pyridin-4-yl)ethyl)-2...)
Show SMILES C[C@@H]1CN(CC(F)(F)c2ccncc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C21H24F5N3O3S/c1-15-13-28(14-20(22,23)17-7-9-27-10-8-17)11-12-29(15)33(31,32)18-5-3-16(4-6-18)19(2,30)21(24,25)26/h3-10,15,30H,11-14H2,1-2H3/t15-,19?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248310
PNG
((R)-1-(4-tert-butylphenylsulfonyl)-2-methyl-4-(3-(...)
Show SMILES C[C@@H]1CN(CCCc2ccncc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C |r|
Show InChI InChI=1S/C23H33N3O2S/c1-19-18-25(15-5-6-20-11-13-24-14-12-20)16-17-26(19)29(27,28)22-9-7-21(8-10-22)23(2,3)4/h7-14,19H,5-6,15-18H2,1-4H3/t19-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50334675
PNG
(((1R)-4-(N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](COC(N)=O)(CC1)c1ccccc1)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.28,(-5.93,-6.52,;-4.6,-5.74,;-6.09,-5.35,;-3.26,-6.51,;-1.92,-5.73,;-.59,-6.5,;-.59,-8.04,;-1.91,-8.82,;-3.25,-8.06,;.75,-8.81,;.75,-10.35,;2.08,-8.03,;2.08,-6.49,;2.84,-5.16,;1.3,-5.16,;3.42,-8.8,;4.75,-8.02,;6.08,-8.8,;6.08,-10.34,;7.56,-9.94,;7.95,-8.44,;9.44,-8.04,;9.83,-6.55,;10.53,-9.12,;4.75,-11.1,;3.42,-10.34,;6.84,-11.67,;6.06,-12.99,;6.81,-14.32,;8.35,-14.33,;9.12,-13,;8.36,-11.68,;-4.6,-4.2,;-3.27,-3.42,;-5.94,-3.44,;-5.01,-2.71,)|
Show InChI InChI=1S/C27H31F3N2O4/c1-25(35,27(28,29)30)19-9-7-18(8-10-19)23(33)32(21-11-12-21)22-13-15-26(16-14-22,17-36-24(31)34)20-5-3-2-4-6-20/h2-10,21-22,35H,11-17H2,1H3,(H2,31,34)/t22-,25-,26-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay


Bioorg Med Chem Lett 21: 405-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.129
BindingDB Entry DOI: 10.7270/Q2K937SB
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248470
PNG
(2-(4-((R)-4-(2,2-difluoro-2-(pyridin-3-yl)ethyl)-2...)
Show SMILES C[C@@H]1CN(CC(F)(F)c2cccnc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C21H24F5N3O3S/c1-15-13-28(14-20(22,23)17-4-3-9-27-12-17)10-11-29(15)33(31,32)18-7-5-16(6-8-18)19(2,30)21(24,25)26/h3-9,12,15,30H,10-11,13-14H2,1-2H3/t15-,19?/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248568
PNG
(4-(1-(((3R)-3-methyl-4-(4-(1,1,1-trifluoro-2-hydro...)
Show SMILES C[C@@H]1CN(CC2(CC2)c2ccc(cc2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C25H30F3N3O4S/c1-17-15-30(16-24(11-12-24)20-5-3-18(4-6-20)22(29)32)13-14-31(17)36(34,35)21-9-7-19(8-10-21)23(2,33)25(26,27)28/h3-10,17,33H,11-16H2,1-2H3,(H2,29,32)/t17-,23?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50331365
PNG
((S)-3'-(2-fluoroethyl)-4'-(4-(1,1,1-trifluoro-2-hy...)
Show SMILES C[C@](O)(c1ccc(cc1)S(=O)(=O)c1ccc(cc1CCF)-c1ccc(cc1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C24H19F4NO3S/c1-23(30,24(26,27)28)20-7-9-21(10-8-20)33(31,32)22-11-6-18(14-19(22)12-13-25)17-4-2-16(15-29)3-5-17/h2-11,14,30H,12-13H2,1H3/t23-/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 7071-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.097
BindingDB Entry DOI: 10.7270/Q21G0MHX
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG tagged human recombinant 11beta-HSD1 reductase activity expressed in Trichoplusia ni Hi5 cells


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50331343
PNG
(CHEMBL1290164 | rac-2-(4-(2-cyclopropylphenylsulfo...)
Show SMILES CC(O)(c1ccc(cc1)S(=O)(=O)c1ccccc1C1CC1)C(F)(F)F
Show InChI InChI=1S/C18H17F3O3S/c1-17(22,18(19,20)21)13-8-10-14(11-9-13)25(23,24)16-5-3-2-4-15(16)12-6-7-12/h2-5,8-12,22H,6-7H2,1H3
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n/an/a 1.20n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 7071-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.097
BindingDB Entry DOI: 10.7270/Q21G0MHX
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50331341
PNG
(CHEMBL1290057 | rac-2-(4-(2-ethylphenylsulfonyl)ph...)
Show SMILES CCc1ccccc1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F3O3S/c1-3-12-6-4-5-7-15(12)24(22,23)14-10-8-13(9-11-14)16(2,21)17(18,19)20/h4-11,21H,3H2,1-2H3
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 7071-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.097
BindingDB Entry DOI: 10.7270/Q21G0MHX
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248427
PNG
(1,1,1-trifluoro-2-(4-((R)-2-methyl-4-(2-(pyridin-3...)
Show SMILES C[C@@H]1CN(CCc2cccnc2)CCN1S(=O)(=O)c1ccc(cc1)C(C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C21H26F3N3O3S/c1-16-15-26(11-9-17-4-3-10-25-14-17)12-13-27(16)31(29,30)19-7-5-18(6-8-19)20(2,28)21(22,23)24/h3-8,10,14,16,28H,9,11-13,15H2,1-2H3/t16-,20?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28365
PNG
(CHEMBL512355 | N-[4-(2-cyanoethyl)cyclohexyl]-N-cy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CCC#N)CC1)C(F)(F)F |r,wU:15.16,1.0,wD:18.20,1.1,(-12.83,5.36,;-11.49,6.13,;-12.98,6.52,;-10.16,5.36,;-10.16,3.81,;-8.83,3.04,;-7.49,3.81,;-7.49,5.36,;-8.83,6.13,;-6.16,3.05,;-6.16,1.51,;-4.83,3.82,;-4.83,5.36,;-5.57,6.7,;-4.03,6.67,;-3.49,3.05,;-2.16,3.82,;-.82,3.05,;-.82,1.5,;.51,.73,;1.84,1.51,;3.18,.74,;4.51,-.03,;-2.16,.73,;-3.49,1.5,;-11.49,7.67,;-10.16,8.44,;-12.83,8.44,;-11.49,9.21,)|
Show InChI InChI=1S/C22H27F3N2O2/c1-21(29,22(23,24)25)17-8-6-16(7-9-17)20(28)27(19-12-13-19)18-10-4-15(5-11-18)3-2-14-26/h6-9,15,18-19,29H,2-5,10-13H2,1H3/t15-,18-,21-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells


J Med Chem 51: 3953-60 (2008)


Article DOI: 10.1021/jm800310g
BindingDB Entry DOI: 10.7270/Q2P84CSZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50243595
PNG
((S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropa...)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C18H24F3NO2/c1-3-22(15-7-5-4-6-8-15)16(23)13-9-11-14(12-10-13)17(2,24)18(19,20)21/h9-12,15,24H,3-8H2,1-2H3/t17-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells


J Med Chem 51: 3953-60 (2008)


Article DOI: 10.1021/jm800310g
BindingDB Entry DOI: 10.7270/Q2P84CSZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50243633
PNG
((S)-N-(trans-4-Phenyl)cyclohexyl-4-(1,1,1-trifluor...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@H](CC1)c1ccccc1)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.23,(-6.04,-22.98,;-5.28,-21.65,;-6.62,-20.88,;-3.95,-22.42,;-3.95,-23.96,;-2.61,-24.73,;-1.28,-23.96,;-1.28,-22.41,;-2.62,-21.64,;.06,-24.73,;.06,-26.27,;1.39,-23.95,;1.39,-22.41,;2.15,-21.08,;.61,-21.08,;2.73,-24.72,;4.05,-23.95,;5.39,-24.73,;5.38,-26.27,;4.05,-27.04,;2.72,-26.27,;6.71,-27.04,;6.7,-28.58,;8.03,-29.35,;9.37,-28.58,;9.37,-27.04,;8.04,-26.27,;-4.51,-20.31,;-3.75,-18.97,;-3.17,-21.08,;-5.85,-19.55,)|
Show InChI InChI=1S/C25H28F3NO2/c1-24(31,25(26,27)28)20-11-7-19(8-12-20)23(30)29(22-15-16-22)21-13-9-18(10-14-21)17-5-3-2-4-6-17/h2-8,11-12,18,21-22,31H,9-10,13-16H2,1H3/t18-,21-,24-/m0/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay


J Med Chem 51: 3953-60 (2008)


Article DOI: 10.1021/jm800310g
BindingDB Entry DOI: 10.7270/Q2P84CSZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50243633
PNG
((S)-N-(trans-4-Phenyl)cyclohexyl-4-(1,1,1-trifluor...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@H](CC1)c1ccccc1)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.23,(-6.04,-22.98,;-5.28,-21.65,;-6.62,-20.88,;-3.95,-22.42,;-3.95,-23.96,;-2.61,-24.73,;-1.28,-23.96,;-1.28,-22.41,;-2.62,-21.64,;.06,-24.73,;.06,-26.27,;1.39,-23.95,;1.39,-22.41,;2.15,-21.08,;.61,-21.08,;2.73,-24.72,;4.05,-23.95,;5.39,-24.73,;5.38,-26.27,;4.05,-27.04,;2.72,-26.27,;6.71,-27.04,;6.7,-28.58,;8.03,-29.35,;9.37,-28.58,;9.37,-27.04,;8.04,-26.27,;-4.51,-20.31,;-3.75,-18.97,;-3.17,-21.08,;-5.85,-19.55,)|
Show InChI InChI=1S/C25H28F3NO2/c1-24(31,25(26,27)28)20-11-7-19(8-12-20)23(30)29(22-15-16-22)21-13-9-18(10-14-21)17-5-3-2-4-6-17/h2-8,11-12,18,21-22,31H,9-10,13-16H2,1H3/t18-,21-,24-/m0/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cort...


Bioorg Med Chem Lett 19: 1446-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.026
BindingDB Entry DOI: 10.7270/Q2TD9Z8S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50334677
PNG
(CHEMBL1642597 | N-((4S)-4-(3-amino-3-oxopropyl)-4-...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](CCC(N)=O)(CC1)c1ccccc1F)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.28,(24.79,-23.04,;26.12,-22.26,;24.63,-21.87,;27.46,-23.03,;28.79,-22.25,;30.13,-23.02,;30.12,-24.56,;28.8,-25.34,;27.47,-24.58,;31.46,-25.33,;31.47,-26.87,;32.79,-24.55,;32.79,-23.01,;33.56,-21.68,;32.02,-21.68,;34.13,-25.32,;35.46,-24.54,;36.79,-25.32,;36.79,-26.86,;38.12,-26.08,;39.46,-26.84,;40.79,-26.06,;42.13,-26.82,;40.78,-24.52,;35.46,-27.62,;34.13,-26.86,;37.55,-28.19,;39.07,-28.2,;39.83,-29.52,;39.06,-30.85,;37.53,-30.84,;36.77,-29.51,;35.23,-29.5,;26.11,-20.72,;27.44,-19.94,;24.77,-19.96,;25.71,-19.23,)|
Show InChI InChI=1S/C28H32F4N2O3/c1-26(37,28(30,31)32)19-8-6-18(7-9-19)25(36)34(20-10-11-20)21-12-15-27(16-13-21,17-14-24(33)35)22-4-2-3-5-23(22)29/h2-9,20-21,37H,10-17H2,1H3,(H2,33,35)/t21-,26-,27-/m0/s1
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Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay


Bioorg Med Chem Lett 21: 405-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.129
BindingDB Entry DOI: 10.7270/Q2K937SB
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50334688
PNG
(CHEMBL1642592 | N-((4S)-4-(2-amino-2-oxoethyl)-4-p...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](CC(N)=O)(CC1)c1ccccc1)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.27,(-9.59,-9.92,;-8.25,-9.14,;-9.74,-8.75,;-6.92,-9.91,;-5.58,-9.13,;-4.25,-9.9,;-4.25,-11.44,;-5.57,-12.22,;-6.91,-11.46,;-2.91,-12.21,;-2.91,-13.75,;-1.58,-11.43,;-1.58,-9.89,;-.82,-8.56,;-2.36,-8.57,;-.24,-12.2,;1.09,-11.42,;2.42,-12.2,;2.42,-13.74,;3.9,-13.34,;4.29,-11.84,;5.78,-11.44,;3.2,-10.76,;1.09,-14.5,;-.24,-13.74,;3.18,-15.07,;2.4,-16.39,;3.15,-17.72,;4.68,-17.73,;5.46,-16.4,;4.7,-15.08,;-8.26,-7.6,;-6.93,-6.83,;-9.6,-6.84,;-8.67,-6.12,)|
Show InChI InChI=1S/C27H31F3N2O3/c1-25(35,27(28,29)30)19-9-7-18(8-10-19)24(34)32(21-11-12-21)22-13-15-26(16-14-22,17-23(31)33)20-5-3-2-4-6-20/h2-10,21-22,35H,11-17H2,1H3,(H2,31,33)/t22-,25-,26-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay


Bioorg Med Chem Lett 21: 405-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.129
BindingDB Entry DOI: 10.7270/Q2K937SB
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28361
PNG
(N-cyclopropyl-N-[4-(pyridin-3-yl)cyclohexyl]-4-[(2...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@H](CC1)c1cccnc1)C(F)(F)F |r,wU:15.16,1.0,wD:18.23,1.1,(-12.83,5.36,;-11.49,6.13,;-12.98,6.52,;-10.16,5.36,;-10.16,3.81,;-8.83,3.04,;-7.49,3.81,;-7.49,5.36,;-8.83,6.13,;-6.16,3.05,;-6.16,1.51,;-4.83,3.82,;-4.83,5.36,;-5.57,6.7,;-4.03,6.67,;-3.49,3.05,;-2.16,3.82,;-.82,3.05,;-.82,1.5,;-2.16,.73,;-3.49,1.5,;.51,.73,;.51,-.81,;1.84,-1.58,;3.18,-.81,;3.18,.73,;1.84,1.51,;-11.49,7.67,;-10.16,8.44,;-12.83,8.44,;-11.49,9.21,)|
Show InChI InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1
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n/an/a 1.40n/an/an/an/a7.522



Amgen



Assay Description
Enzyme assays were performed using purified recombinant human 11beta-HSD1. The fractional conversion of cortisone to cortisol was used to determine e...


Bioorg Med Chem Lett 19: 1797-801 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.058
BindingDB Entry DOI: 10.7270/Q2FB5180
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50334686
PNG
(CHEMBL1642590 | N-((4S)-4-(cyanomethyl)-4-phenylcy...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](CC#N)(CC1)c1ccccc1)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.26,(24.32,2.92,;25.66,3.69,;24.17,4.09,;27,2.93,;28.33,3.7,;29.67,2.94,;29.66,1.4,;28.34,.62,;27,1.38,;31,.63,;31,-.91,;32.33,1.41,;32.33,2.95,;33.1,4.28,;31.56,4.27,;33.67,.64,;35,1.42,;36.33,.64,;36.33,-.9,;37.66,-.12,;39,-.89,;40.34,-1.64,;35,-1.67,;33.67,-.9,;37.09,-2.23,;36.31,-3.56,;37.07,-4.89,;38.6,-4.9,;39.37,-3.57,;38.61,-2.24,;25.65,5.24,;26.98,6.01,;24.31,6,;25.24,6.72,)|
Show InChI InChI=1S/C27H29F3N2O2/c1-25(34,27(28,29)30)20-9-7-19(8-10-20)24(33)32(22-11-12-22)23-13-15-26(16-14-23,17-18-31)21-5-3-2-4-6-21/h2-10,22-23,34H,11-17H2,1H3/t23-,25-,26-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay


Bioorg Med Chem Lett 21: 405-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.129
BindingDB Entry DOI: 10.7270/Q2K937SB
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM28361
PNG
(N-cyclopropyl-N-[4-(pyridin-3-yl)cyclohexyl]-4-[(2...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@H](CC1)c1cccnc1)C(F)(F)F |r,wU:15.16,1.0,wD:18.23,1.1,(-12.83,5.36,;-11.49,6.13,;-12.98,6.52,;-10.16,5.36,;-10.16,3.81,;-8.83,3.04,;-7.49,3.81,;-7.49,5.36,;-8.83,6.13,;-6.16,3.05,;-6.16,1.51,;-4.83,3.82,;-4.83,5.36,;-5.57,6.7,;-4.03,6.67,;-3.49,3.05,;-2.16,3.82,;-.82,3.05,;-.82,1.5,;-2.16,.73,;-3.49,1.5,;.51,.73,;.51,-.81,;1.84,-1.58,;3.18,-.81,;3.18,.73,;1.84,1.51,;-11.49,7.67,;-10.16,8.44,;-12.83,8.44,;-11.49,9.21,)|
Show InChI InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay


J Med Chem 51: 3953-60 (2008)


Article DOI: 10.1021/jm800310g
BindingDB Entry DOI: 10.7270/Q2P84CSZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50385037
PNG
(CHEMBL2035600)
Show SMILES CC(C)N(c1ccc(cc1)[C@](C)(O)C(F)(F)F)S(=O)(=O)c1cc(Cl)ccc1Cl |r|
Show InChI InChI=1S/C18H18Cl2F3NO3S/c1-11(2)24(28(26,27)16-10-13(19)6-9-15(16)20)14-7-4-12(5-8-14)17(3,25)18(21,22)23/h4-11,25H,1-3H3/t17-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay


Bioorg Med Chem Lett 22: 3786-90 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.005
BindingDB Entry DOI: 10.7270/Q21V5G07
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248133
PNG
(CHEMBL518644 | N-((1s,4R)-4-cyano-4-cyclopropylcyc...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@](CC1)(C#N)C1CC1)C(F)(F)F |r,wU:15.16,18.23,1.2,wD:1.1,(24.17,-43.66,;24.94,-42.33,;25.71,-40.99,;26.27,-43.1,;26.27,-44.64,;27.6,-45.41,;28.94,-44.64,;28.93,-43.09,;27.6,-42.33,;30.28,-45.41,;30.28,-46.95,;31.61,-44.64,;31.61,-43.1,;32.37,-41.77,;30.83,-41.77,;32.94,-45.4,;34.27,-44.63,;35.6,-45.41,;35.6,-46.95,;34.26,-47.72,;32.94,-46.95,;36.93,-46.17,;38.26,-45.39,;36.93,-47.72,;37.7,-49.05,;38.48,-47.72,;23.6,-41.56,;22.26,-40.79,;22.83,-42.89,;24.36,-40.22,)|
Show InChI InChI=1S/C23H27F3N2O2/c1-21(30,23(24,25)26)16-4-2-15(3-5-16)20(29)28(18-8-9-18)19-10-12-22(14-27,13-11-19)17-6-7-17/h2-5,17-19,30H,6-13H2,1H3/t19-,21-,22-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cort...


Bioorg Med Chem Lett 19: 1446-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.026
BindingDB Entry DOI: 10.7270/Q2TD9Z8S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248020
PNG
(CHEMBL455443 | N-cyclopropyl-N-((1s,4R)-4-(pyridin...)
Show SMILES C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CC1)c1cccnc1)C(F)(F)F |r,wU:15.16,18.23,1.2,wD:1.1,(23.78,1.56,;24.55,2.9,;25.32,4.24,;25.88,2.13,;25.88,.59,;27.21,-.18,;28.55,.59,;28.55,2.14,;27.21,2.9,;29.89,-.18,;29.89,-1.72,;31.22,.59,;31.22,2.13,;31.98,3.46,;30.44,3.46,;32.55,-.18,;33.88,.59,;35.21,-.18,;35.21,-1.72,;33.88,-2.49,;32.55,-1.72,;36.54,-2.5,;36.53,-4.04,;37.86,-4.81,;39.2,-4.05,;39.2,-2.51,;37.87,-1.73,;23.21,3.67,;21.87,4.44,;22.44,2.34,;23.98,5.01,)|
Show InChI InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20+,23-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cort...


Bioorg Med Chem Lett 19: 1446-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.026
BindingDB Entry DOI: 10.7270/Q2TD9Z8S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50413277
PNG
(CHEMBL2021496)
Show SMILES C[C@@](O)(c1ccc(cc1)C(=C)N(C1CC1)[C@H]1CC[C@H](CC1)c1ccccn1)C(F)(F)F |r,wU:1.0,15.16,18.23,wD:1.1,(-1.96,-5.51,;-3.05,-6.6,;-3.45,-5.11,;-1.72,-7.37,;-1.72,-8.91,;-.38,-9.68,;.95,-8.91,;.95,-7.37,;-.38,-6.6,;2.28,-9.68,;2.28,-11.22,;3.62,-8.91,;3.62,-7.37,;4.39,-6.04,;2.85,-6.04,;4.95,-9.68,;6.28,-8.91,;7.62,-9.68,;7.62,-11.22,;6.28,-11.99,;4.95,-11.22,;8.95,-11.99,;8.95,-13.53,;10.28,-14.3,;11.62,-13.53,;11.62,-11.99,;10.28,-11.22,;-4.39,-7.37,;-5.72,-6.6,;-4.39,-8.91,;-5.72,-8.14,)|
Show InChI InChI=1S/C25H29F3N2O/c1-17(18-6-10-20(11-7-18)24(2,31)25(26,27)28)30(22-14-15-22)21-12-8-19(9-13-21)23-5-3-4-16-29-23/h3-7,10-11,16,19,21-22,31H,1,8-9,12-15H2,2H3/t19-,21+,24-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cort...


Bioorg Med Chem Lett 19: 1446-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.026
BindingDB Entry DOI: 10.7270/Q2TD9Z8S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50413276
PNG
(CHEMBL2021495)
Show SMILES C[C@@](O)(c1ccc(cc1)C(=C)N(C1CC1)[C@H]1CC[C@@H](CC1)c1ccccn1)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.23,(-1.96,-5.51,;-3.05,-6.6,;-3.45,-5.11,;-1.72,-7.37,;-1.72,-8.91,;-.38,-9.68,;.95,-8.91,;.95,-7.37,;-.38,-6.6,;2.28,-9.68,;2.28,-11.22,;3.62,-8.91,;3.62,-7.37,;4.39,-6.04,;2.85,-6.04,;4.95,-9.68,;6.28,-8.91,;7.62,-9.68,;7.62,-11.22,;6.28,-11.99,;4.95,-11.22,;8.95,-11.99,;8.95,-13.53,;10.28,-14.3,;11.62,-13.53,;11.62,-11.99,;10.28,-11.22,;-4.39,-7.37,;-5.72,-6.6,;-4.39,-8.91,;-5.72,-8.14,)|
Show InChI InChI=1S/C25H29F3N2O/c1-17(18-6-10-20(11-7-18)24(2,31)25(26,27)28)30(22-14-15-22)21-12-8-19(9-13-21)23-5-3-4-16-29-23/h3-7,10-11,16,19,21-22,31H,1,8-9,12-15H2,2H3/t19-,21-,24-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus-infected Trichoplusia ni Hi5 cells assessed as reduction of [3H]cort...


Bioorg Med Chem Lett 19: 1446-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.026
BindingDB Entry DOI: 10.7270/Q2TD9Z8S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50263346
PNG
((3-(1-(4-fluorophenyl)cyclopropyl)-4-isopropyl-5-(...)
Show SMILES CC(C)n1c(nnc1C1(CC1)c1ccc(F)cc1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H19F4N3O/c1-13(2)28-18(14-3-9-17(10-4-14)29-21(23,24)25)26-27-19(28)20(11-12-20)15-5-7-16(22)8-6-15/h3-10,13H,11-12H2,1-2H3
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n/an/a 1.60n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG tagged human recombinant 11beta-HSD1 reductase activity expressed in Trichoplusia ni Hi5 cells


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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