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Compile Data Set for Download or QSAR

Found 51 hits Enz. Inhib. hit(s) with all data for entry = 50044479   
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 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018759
PNG
(CHEMBL3291350)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1cccc(I)c1)n3C)C2(C)C |r|
Show InChI InChI=1S/C18H21IN2O/c1-17(2)13-8-9-18(17,3)15-14(13)16(22)21(20(15)4)12-7-5-6-11(19)10-12/h5-7,10,13H,8-9H2,1-4H3/t13-,18+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018760
PNG
(CHEMBL3291357)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(Cc1ccccc1C(F)(F)F)n3C)C2(C)C |r|
Show InChI InChI=1S/C20H23F3N2O/c1-18(2)14-9-10-19(18,3)16-15(14)17(26)25(24(16)4)11-12-7-5-6-8-13(12)20(21,22)23/h5-8,14H,9-11H2,1-4H3/t14-,19+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018761
PNG
(CHEMBL3291348)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1cc(Cl)ccc1Cl)n3C)C2(C)C |r,wU:4.4,1.0,(16.87,-14.9,;16.87,-13.4,;18.16,-12.66,;18.16,-11.16,;16.87,-10.41,;16.45,-8.98,;15.58,-11.16,;15.58,-12.66,;14.16,-13.12,;13.7,-14.54,;13.28,-11.91,;11.73,-11.9,;10.97,-13.24,;9.43,-13.25,;8.66,-14.58,;8.65,-11.9,;9.43,-10.56,;10.97,-10.57,;11.75,-9.23,;14.16,-10.7,;13.68,-9.23,;17.73,-11.9,;19.22,-12.76,;19.22,-11.04,)|
Show InChI InChI=1S/C18H20Cl2N2O/c1-17(2)11-7-8-18(17,3)15-14(11)16(23)22(21(15)4)13-9-10(19)5-6-12(13)20/h5-6,9,11H,7-8H2,1-4H3/t11-,18+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018761
PNG
(CHEMBL3291348)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1cc(Cl)ccc1Cl)n3C)C2(C)C |r,wU:4.4,1.0,(16.87,-14.9,;16.87,-13.4,;18.16,-12.66,;18.16,-11.16,;16.87,-10.41,;16.45,-8.98,;15.58,-11.16,;15.58,-12.66,;14.16,-13.12,;13.7,-14.54,;13.28,-11.91,;11.73,-11.9,;10.97,-13.24,;9.43,-13.25,;8.66,-14.58,;8.65,-11.9,;9.43,-10.56,;10.97,-10.57,;11.75,-9.23,;14.16,-10.7,;13.68,-9.23,;17.73,-11.9,;19.22,-12.76,;19.22,-11.04,)|
Show InChI InChI=1S/C18H20Cl2N2O/c1-17(2)11-7-8-18(17,3)15-14(11)16(23)22(21(15)4)13-9-10(19)5-6-12(13)20/h5-6,9,11H,7-8H2,1-4H3/t11-,18+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018793
PNG
(CHEMBL3291344)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3Cc1ccccc1)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.96,-10.25,;20.96,-8.75,;19.67,-8,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.95,-10.71,;16.5,-12.13,;16.08,-9.5,;14.53,-9.5,;13.77,-10.83,;12.23,-10.84,;11.45,-9.49,;12.23,-8.16,;13.77,-8.16,;14.55,-6.83,;16.96,-8.29,;16.48,-6.82,;17.51,-5.68,;19.01,-6,;20.04,-4.85,;19.56,-3.38,;18.04,-3.07,;17.02,-4.22,;20.53,-9.49,;22.02,-10.35,;22.02,-8.63,)|
Show InChI InChI=1S/C24H25FN2O/c1-23(2)17-13-14-24(23,3)21-20(17)22(28)27(19-12-8-7-11-18(19)25)26(21)15-16-9-5-4-6-10-16/h4-12,17H,13-15H2,1-3H3/t17-,24+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018759
PNG
(CHEMBL3291350)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1cccc(I)c1)n3C)C2(C)C |r|
Show InChI InChI=1S/C18H21IN2O/c1-17(2)13-8-9-18(17,3)15-14(13)16(22)21(20(15)4)12-7-5-6-11(19)10-12/h5-7,10,13H,8-9H2,1-4H3/t13-,18+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018769
PNG
(CHEMBL3291346)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccc(F)cc1F)n3Cc1ccccc1)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.96,-10.25,;20.96,-8.75,;19.67,-8,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.95,-10.71,;16.5,-12.13,;16.08,-9.5,;14.53,-9.5,;13.77,-10.83,;12.23,-10.84,;11.45,-9.49,;9.91,-9.49,;12.23,-8.16,;13.77,-8.16,;14.55,-6.83,;16.96,-8.29,;16.48,-6.82,;17.51,-5.68,;19.01,-6,;20.04,-4.85,;19.56,-3.38,;18.04,-3.07,;17.02,-4.22,;20.53,-9.49,;22.02,-10.35,;22.02,-8.63,)|
Show InChI InChI=1S/C24H24F2N2O/c1-23(2)17-11-12-24(23,3)21-20(17)22(29)28(19-10-9-16(25)13-18(19)26)27(21)14-15-7-5-4-6-8-15/h4-10,13,17H,11-12,14H2,1-3H3/t17-,24+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018795
PNG
(CHEMBL3291339)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1)n3CC)C2(C)C |r|
Show InChI InChI=1S/C19H24N2O/c1-5-20-16-15(14-11-12-19(16,4)18(14,2)3)17(22)21(20)13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3/t14-,19+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018794
PNG
(CHEMBL3291340)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1)n3Cc1ccccc1)C2(C)C |r|
Show InChI InChI=1S/C24H26N2O/c1-23(2)19-14-15-24(23,3)21-20(19)22(27)26(18-12-8-5-9-13-18)25(21)16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/t19-,24+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018760
PNG
(CHEMBL3291357)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(Cc1ccccc1C(F)(F)F)n3C)C2(C)C |r|
Show InChI InChI=1S/C20H23F3N2O/c1-18(2)14-9-10-19(18,3)16-15(14)17(26)25(24(16)4)11-12-7-5-6-8-13(12)20(21,22)23/h5-8,14H,9-11H2,1-4H3/t14-,19+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018797
PNG
(CHEMBL3291345)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1C(F)(F)F)n3C)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;13.37,-6.66,;14.46,-5.57,;11.88,-6.27,;12.97,-5.16,;16.96,-8.3,;16.48,-6.83,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
Show InChI InChI=1S/C19H21F3N2O/c1-17(2)12-9-10-18(17,3)15-14(12)16(25)24(23(15)4)13-8-6-5-7-11(13)19(20,21)22/h5-8,12H,9-10H2,1-4H3/t12-,18+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018793
PNG
(CHEMBL3291344)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3Cc1ccccc1)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.96,-10.25,;20.96,-8.75,;19.67,-8,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.95,-10.71,;16.5,-12.13,;16.08,-9.5,;14.53,-9.5,;13.77,-10.83,;12.23,-10.84,;11.45,-9.49,;12.23,-8.16,;13.77,-8.16,;14.55,-6.83,;16.96,-8.29,;16.48,-6.82,;17.51,-5.68,;19.01,-6,;20.04,-4.85,;19.56,-3.38,;18.04,-3.07,;17.02,-4.22,;20.53,-9.49,;22.02,-10.35,;22.02,-8.63,)|
Show InChI InChI=1S/C24H25FN2O/c1-23(2)17-13-14-24(23,3)21-20(17)22(28)27(19-12-8-7-11-18(19)25)26(21)15-16-9-5-4-6-10-16/h4-12,17H,13-15H2,1-3H3/t17-,24+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018798
PNG
(CHEMBL3291342)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3C(C)C)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;14.55,-6.83,;16.96,-8.3,;16.48,-6.83,;17.51,-5.68,;15.7,-5.48,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
Show InChI InChI=1S/C20H25FN2O/c1-12(2)22-17-16(13-10-11-20(17,5)19(13,3)4)18(24)23(22)15-9-7-6-8-14(15)21/h6-9,12-13H,10-11H2,1-5H3/t13-,20+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018797
PNG
(CHEMBL3291345)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1C(F)(F)F)n3C)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;13.37,-6.66,;14.46,-5.57,;11.88,-6.27,;12.97,-5.16,;16.96,-8.3,;16.48,-6.83,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
Show InChI InChI=1S/C19H21F3N2O/c1-17(2)12-9-10-18(17,3)15-14(12)16(25)24(23(15)4)13-8-6-5-7-11(13)19(20,21)22/h5-8,12H,9-10H2,1-4H3/t12-,18+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018769
PNG
(CHEMBL3291346)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccc(F)cc1F)n3Cc1ccccc1)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.96,-10.25,;20.96,-8.75,;19.67,-8,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.95,-10.71,;16.5,-12.13,;16.08,-9.5,;14.53,-9.5,;13.77,-10.83,;12.23,-10.84,;11.45,-9.49,;9.91,-9.49,;12.23,-8.16,;13.77,-8.16,;14.55,-6.83,;16.96,-8.29,;16.48,-6.82,;17.51,-5.68,;19.01,-6,;20.04,-4.85,;19.56,-3.38,;18.04,-3.07,;17.02,-4.22,;20.53,-9.49,;22.02,-10.35,;22.02,-8.63,)|
Show InChI InChI=1S/C24H24F2N2O/c1-23(2)17-11-12-24(23,3)21-20(17)22(29)28(19-10-9-16(25)13-18(19)26)27(21)14-15-7-5-4-6-8-15/h4-10,13,17H,11-12,14H2,1-3H3/t17-,24+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018802
PNG
(CHEMBL3291354)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1Cl)n3C)C2(C)C |r,wU:4.4,1.0,(22.13,-16.72,;22.13,-15.22,;23.42,-14.48,;23.42,-12.98,;22.13,-12.23,;21.71,-10.79,;20.84,-12.98,;20.84,-14.48,;19.42,-14.94,;18.96,-16.36,;18.54,-13.73,;16.99,-13.72,;16.23,-12.39,;14.69,-12.38,;13.91,-13.72,;14.69,-15.07,;16.23,-15.06,;17.01,-16.4,;19.42,-12.52,;18.94,-11.05,;22.99,-13.72,;24.49,-14.58,;24.49,-12.86,)|
Show InChI InChI=1S/C18H21ClN2O/c1-17(2)11-9-10-18(17,3)15-14(11)16(22)21(20(15)4)13-8-6-5-7-12(13)19/h5-8,11H,9-10H2,1-4H3/t11-,18+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018799
PNG
(CHEMBL3291347)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccc(F)cc1F)n3CCc1ccccc1)C2(C)C |r,wU:4.4,1.0,(16.88,-14.91,;16.88,-13.41,;18.18,-12.67,;18.18,-11.17,;16.89,-10.42,;16.46,-8.98,;15.59,-11.17,;15.59,-12.67,;14.17,-13.14,;13.71,-14.55,;13.29,-11.92,;11.75,-11.92,;10.98,-13.26,;9.44,-13.26,;8.66,-11.91,;7.11,-11.91,;9.44,-10.58,;10.98,-10.58,;11.76,-9.24,;14.17,-10.71,;13.69,-9.24,;14.72,-8.09,;14.24,-6.63,;15.26,-5.48,;14.77,-4.02,;13.26,-3.71,;12.23,-4.88,;12.73,-6.33,;17.75,-11.92,;19.24,-12.77,;19.24,-11.05,)|
Show InChI InChI=1S/C25H26F2N2O/c1-24(2)18-11-13-25(24,3)22-21(18)23(30)29(20-10-9-17(26)15-19(20)27)28(22)14-12-16-7-5-4-6-8-16/h4-10,15,18H,11-14H2,1-3H3/t18-,25+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018803
PNG
(CHEMBL3291358)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(Cc1cccc(c1)-c1ccccc1C)n3C)C2(C)C |r|
Show InChI InChI=1S/C26H30N2O/c1-17-9-6-7-12-20(17)19-11-8-10-18(15-19)16-28-24(29)22-21-13-14-26(4,25(21,2)3)23(22)27(28)5/h6-12,15,21H,13-14,16H2,1-5H3/t21-,26+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018794
PNG
(CHEMBL3291340)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1)n3Cc1ccccc1)C2(C)C |r|
Show InChI InChI=1S/C24H26N2O/c1-23(2)19-14-15-24(23,3)21-20(19)22(27)26(18-12-8-5-9-13-18)25(21)16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/t19-,24+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018795
PNG
(CHEMBL3291339)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1)n3CC)C2(C)C |r|
Show InChI InChI=1S/C19H24N2O/c1-5-20-16-15(14-11-12-19(16,4)18(14,2)3)17(22)21(20)13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3/t14-,19+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018799
PNG
(CHEMBL3291347)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccc(F)cc1F)n3CCc1ccccc1)C2(C)C |r,wU:4.4,1.0,(16.88,-14.91,;16.88,-13.41,;18.18,-12.67,;18.18,-11.17,;16.89,-10.42,;16.46,-8.98,;15.59,-11.17,;15.59,-12.67,;14.17,-13.14,;13.71,-14.55,;13.29,-11.92,;11.75,-11.92,;10.98,-13.26,;9.44,-13.26,;8.66,-11.91,;7.11,-11.91,;9.44,-10.58,;10.98,-10.58,;11.76,-9.24,;14.17,-10.71,;13.69,-9.24,;14.72,-8.09,;14.24,-6.63,;15.26,-5.48,;14.77,-4.02,;13.26,-3.71,;12.23,-4.88,;12.73,-6.33,;17.75,-11.92,;19.24,-12.77,;19.24,-11.05,)|
Show InChI InChI=1S/C25H26F2N2O/c1-24(2)18-11-13-25(24,3)22-21(18)23(30)29(20-10-9-17(26)15-19(20)27)28(22)14-12-16-7-5-4-6-8-16/h4-10,15,18H,11-14H2,1-3H3/t18-,25+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018804
PNG
(CHEMBL3291341)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3CCC)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;14.55,-6.83,;16.96,-8.3,;16.48,-6.83,;17.51,-5.68,;17.04,-4.21,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
Show InChI InChI=1S/C20H25FN2O/c1-5-12-22-17-16(13-10-11-20(17,4)19(13,2)3)18(24)23(22)15-9-7-6-8-14(15)21/h6-9,13H,5,10-12H2,1-4H3/t13-,20+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018803
PNG
(CHEMBL3291358)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(Cc1cccc(c1)-c1ccccc1C)n3C)C2(C)C |r|
Show InChI InChI=1S/C26H30N2O/c1-17-9-6-7-12-20(17)19-11-8-10-18(15-19)16-28-24(29)22-21-13-14-26(4,25(21,2)3)23(22)27(28)5/h6-12,15,21H,13-14,16H2,1-5H3/t21-,26+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018806
PNG
(CHEMBL3291343)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3CC=C)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;14.55,-6.83,;16.96,-8.3,;16.48,-6.83,;17.51,-5.68,;17.04,-4.21,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
Show InChI InChI=1S/C20H23FN2O/c1-5-12-22-17-16(13-10-11-20(17,4)19(13,2)3)18(24)23(22)15-9-7-6-8-14(15)21/h5-9,13H,1,10-12H2,2-4H3/t13-,20+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018798
PNG
(CHEMBL3291342)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3C(C)C)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;14.55,-6.83,;16.96,-8.3,;16.48,-6.83,;17.51,-5.68,;15.7,-5.48,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
Show InChI InChI=1S/C20H25FN2O/c1-12(2)22-17-16(13-10-11-20(17,5)19(13,3)4)18(24)23(22)15-9-7-6-8-14(15)21/h6-9,12-13H,10-11H2,1-5H3/t13-,20+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018807
PNG
(CHEMBL3291355)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1cccc(OC)c1)n3C)C2(C)C |r|
Show InChI InChI=1S/C19H24N2O2/c1-18(2)14-9-10-19(18,3)16-15(14)17(22)21(20(16)4)12-7-6-8-13(11-12)23-5/h6-8,11,14H,9-10H2,1-5H3/t14-,19+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018809
PNG
(CHEMBL3291356)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(Cc1ccccc1)n3C)C2(C)C |r|
Show InChI InChI=1S/C19H24N2O/c1-18(2)14-10-11-19(18,3)16-15(14)17(22)21(20(16)4)12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3/t14-,19+/m1/s1
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n/an/a 31n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018808
PNG
(CHEMBL3291337)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1)n3C)C2(C)C |r|
Show InChI InChI=1S/C18H22N2O/c1-17(2)13-10-11-18(17,3)15-14(13)16(21)20(19(15)4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,18+/m1/s1
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n/an/a 31n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018806
PNG
(CHEMBL3291343)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3CC=C)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;14.55,-6.83,;16.96,-8.3,;16.48,-6.83,;17.51,-5.68,;17.04,-4.21,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
Show InChI InChI=1S/C20H23FN2O/c1-5-12-22-17-16(13-10-11-20(17,4)19(13,2)3)18(24)23(22)15-9-7-6-8-14(15)21/h5-9,13H,1,10-12H2,2-4H3/t13-,20+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018802
PNG
(CHEMBL3291354)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1Cl)n3C)C2(C)C |r,wU:4.4,1.0,(22.13,-16.72,;22.13,-15.22,;23.42,-14.48,;23.42,-12.98,;22.13,-12.23,;21.71,-10.79,;20.84,-12.98,;20.84,-14.48,;19.42,-14.94,;18.96,-16.36,;18.54,-13.73,;16.99,-13.72,;16.23,-12.39,;14.69,-12.38,;13.91,-13.72,;14.69,-15.07,;16.23,-15.06,;17.01,-16.4,;19.42,-12.52,;18.94,-11.05,;22.99,-13.72,;24.49,-14.58,;24.49,-12.86,)|
Show InChI InChI=1S/C18H21ClN2O/c1-17(2)11-9-10-18(17,3)15-14(11)16(22)21(20(15)4)13-8-6-5-7-12(13)19/h5-8,11H,9-10H2,1-4H3/t11-,18+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018807
PNG
(CHEMBL3291355)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1cccc(OC)c1)n3C)C2(C)C |r|
Show InChI InChI=1S/C19H24N2O2/c1-18(2)14-9-10-19(18,3)16-15(14)17(22)21(20(16)4)12-7-6-8-13(11-12)23-5/h6-8,11,14H,9-10H2,1-5H3/t14-,19+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018810
PNG
(CHEMBL3291338)
Show SMILES [H][C@]12CC[C@](C)(c3c1c(=O)n(-c1ccccc1)n3C)C2(C)C |r|
Show InChI InChI=1S/C18H22N2O/c1-17(2)13-10-11-18(17,3)15-14(13)16(21)20(19(15)4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,18+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018809
PNG
(CHEMBL3291356)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(Cc1ccccc1)n3C)C2(C)C |r|
Show InChI InChI=1S/C19H24N2O/c1-18(2)14-10-11-19(18,3)16-15(14)17(22)21(20(16)4)12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3/t14-,19+/m1/s1
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n/an/a 77n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018811
PNG
(CHEMBL3291351)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccc(C)cc1)n3C)C2(C)C |r|
Show InChI InChI=1S/C19H24N2O/c1-12-6-8-13(9-7-12)21-17(22)15-14-10-11-19(4,18(14,2)3)16(15)20(21)5/h6-9,14H,10-11H2,1-5H3/t14-,19+/m1/s1
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n/an/a 89n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018811
PNG
(CHEMBL3291351)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccc(C)cc1)n3C)C2(C)C |r|
Show InChI InChI=1S/C19H24N2O/c1-12-6-8-13(9-7-12)21-17(22)15-14-10-11-19(4,18(14,2)3)16(15)20(21)5/h6-9,14H,10-11H2,1-5H3/t14-,19+/m1/s1
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n/an/a 91n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018804
PNG
(CHEMBL3291341)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3CCC)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;14.55,-6.83,;16.96,-8.3,;16.48,-6.83,;17.51,-5.68,;17.04,-4.21,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
Show InChI InChI=1S/C20H25FN2O/c1-5-12-22-17-16(13-10-11-20(17,4)19(13,2)3)18(24)23(22)15-9-7-6-8-14(15)21/h6-9,13H,5,10-12H2,1-4H3/t13-,20+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018810
PNG
(CHEMBL3291338)
Show SMILES [H][C@]12CC[C@](C)(c3c1c(=O)n(-c1ccccc1)n3C)C2(C)C |r|
Show InChI InChI=1S/C18H22N2O/c1-17(2)13-10-11-18(17,3)15-14(13)16(21)20(19(15)4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,18+/m0/s1
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n/an/a 116n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018808
PNG
(CHEMBL3291337)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1)n3C)C2(C)C |r|
Show InChI InChI=1S/C18H22N2O/c1-17(2)13-10-11-18(17,3)15-14(13)16(21)20(19(15)4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,18+/m1/s1
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n/an/a 138n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018812
PNG
(CHEMBL3291353)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccn1)n3C)C2(C)C |r|
Show InChI InChI=1S/C17H21N3O/c1-16(2)11-8-9-17(16,3)14-13(11)15(21)20(19(14)4)12-7-5-6-10-18-12/h5-7,10-11H,8-9H2,1-4H3/t11-,17+/m1/s1
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n/an/a 634n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50018760
PNG
(CHEMBL3291357)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(Cc1ccccc1C(F)(F)F)n3C)C2(C)C |r|
Show InChI InChI=1S/C20H23F3N2O/c1-18(2)14-9-10-19(18,3)16-15(14)17(26)25(24(16)4)11-12-7-5-6-8-13(12)20(21,22)23/h5-8,14H,9-11H2,1-4H3/t14-,19+/m1/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018812
PNG
(CHEMBL3291353)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccn1)n3C)C2(C)C |r|
Show InChI InChI=1S/C17H21N3O/c1-16(2)11-8-9-17(16,3)14-13(11)15(21)20(19(14)4)12-7-5-6-10-18-12/h5-7,10-11H,8-9H2,1-4H3/t11-,17+/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50018769
PNG
(CHEMBL3291346)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccc(F)cc1F)n3Cc1ccccc1)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.96,-10.25,;20.96,-8.75,;19.67,-8,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.95,-10.71,;16.5,-12.13,;16.08,-9.5,;14.53,-9.5,;13.77,-10.83,;12.23,-10.84,;11.45,-9.49,;9.91,-9.49,;12.23,-8.16,;13.77,-8.16,;14.55,-6.83,;16.96,-8.29,;16.48,-6.82,;17.51,-5.68,;19.01,-6,;20.04,-4.85,;19.56,-3.38,;18.04,-3.07,;17.02,-4.22,;20.53,-9.49,;22.02,-10.35,;22.02,-8.63,)|
Show InChI InChI=1S/C24H24F2N2O/c1-23(2)17-11-12-24(23,3)21-20(17)22(29)28(19-10-9-16(25)13-18(19)26)27(21)14-15-7-5-4-6-8-15/h4-10,13,17H,11-12,14H2,1-3H3/t17-,24+/m1/s1
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n/an/a 6.10E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50018794
PNG
(CHEMBL3291340)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1)n3Cc1ccccc1)C2(C)C |r|
Show InChI InChI=1S/C24H26N2O/c1-23(2)19-14-15-24(23,3)21-20(19)22(27)26(18-12-8-5-9-13-18)25(21)16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/t19-,24+/m1/s1
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n/an/a 7.70E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018813
PNG
(CHEMBL3291349)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1c(Cl)cccc1Cl)n3C)C2(C)C |r,wU:4.4,1.0,(15.18,-8.38,;15.18,-6.88,;16.48,-6.13,;16.48,-4.64,;15.18,-3.89,;14.76,-2.45,;13.89,-4.64,;13.89,-6.13,;12.47,-6.6,;12.01,-8.01,;11.59,-5.39,;10.05,-5.38,;9.29,-4.05,;10.06,-2.71,;7.74,-4.04,;6.97,-5.38,;7.75,-6.72,;9.29,-6.72,;10.06,-8.06,;12.47,-4.18,;11.99,-2.71,;16.05,-5.38,;17.54,-6.24,;17.54,-4.52,)|
Show InChI InChI=1S/C18H20Cl2N2O/c1-17(2)10-8-9-18(17,3)15-13(10)16(23)22(21(15)4)14-11(19)6-5-7-12(14)20/h5-7,10H,8-9H2,1-4H3/t10-,18+/m1/s1
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n/an/a>1.10E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50018814
PNG
(CHEMBL3291352)
Show SMILES [H][C@@]12CC[C@@](C)(c3nn(c(OC)c13)-c1ccc(C)cc1)C2(C)C |r|
Show InChI InChI=1S/C19H24N2O/c1-12-6-8-13(9-7-12)21-17(22-5)15-14-10-11-19(4,16(15)20-21)18(14,2)3/h6-9,14H,10-11H2,1-5H3/t14-,19+/m1/s1
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n/an/a>1.10E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018813
PNG
(CHEMBL3291349)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1c(Cl)cccc1Cl)n3C)C2(C)C |r,wU:4.4,1.0,(15.18,-8.38,;15.18,-6.88,;16.48,-6.13,;16.48,-4.64,;15.18,-3.89,;14.76,-2.45,;13.89,-4.64,;13.89,-6.13,;12.47,-6.6,;12.01,-8.01,;11.59,-5.39,;10.05,-5.38,;9.29,-4.05,;10.06,-2.71,;7.74,-4.04,;6.97,-5.38,;7.75,-6.72,;9.29,-6.72,;10.06,-8.06,;12.47,-4.18,;11.99,-2.71,;16.05,-5.38,;17.54,-6.24,;17.54,-4.52,)|
Show InChI InChI=1S/C18H20Cl2N2O/c1-17(2)10-8-9-18(17,3)15-13(10)16(23)22(21(15)4)14-11(19)6-5-7-12(14)20/h5-7,10H,8-9H2,1-4H3/t10-,18+/m1/s1
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n/an/a>2.20E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50018814
PNG
(CHEMBL3291352)
Show SMILES [H][C@@]12CC[C@@](C)(c3nn(c(OC)c13)-c1ccc(C)cc1)C2(C)C |r|
Show InChI InChI=1S/C19H24N2O/c1-12-6-8-13(9-7-12)21-17(22-5)15-14-10-11-19(4,16(15)20-21)18(14,2)3/h6-9,14H,10-11H2,1-5H3/t14-,19+/m1/s1
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n/an/a>2.20E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50018797
PNG
(CHEMBL3291345)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1C(F)(F)F)n3C)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;13.37,-6.66,;14.46,-5.57,;11.88,-6.27,;12.97,-5.16,;16.96,-8.3,;16.48,-6.83,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
Show InChI InChI=1S/C19H21F3N2O/c1-17(2)12-9-10-18(17,3)15-14(12)16(25)24(23(15)4)13-8-6-5-7-11(13)19(20,21)22/h5-8,12H,9-10H2,1-4H3/t12-,18+/m1/s1
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n/an/a 2.26E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50018761
PNG
(CHEMBL3291348)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1cc(Cl)ccc1Cl)n3C)C2(C)C |r,wU:4.4,1.0,(16.87,-14.9,;16.87,-13.4,;18.16,-12.66,;18.16,-11.16,;16.87,-10.41,;16.45,-8.98,;15.58,-11.16,;15.58,-12.66,;14.16,-13.12,;13.7,-14.54,;13.28,-11.91,;11.73,-11.9,;10.97,-13.24,;9.43,-13.25,;8.66,-14.58,;8.65,-11.9,;9.43,-10.56,;10.97,-10.57,;11.75,-9.23,;14.16,-10.7,;13.68,-9.23,;17.73,-11.9,;19.22,-12.76,;19.22,-11.04,)|
Show InChI InChI=1S/C18H20Cl2N2O/c1-17(2)11-7-8-18(17,3)15-14(11)16(23)22(21(15)4)13-9-10(19)5-6-12(13)20/h5-6,9,11H,7-8H2,1-4H3/t11-,18+/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50018808
PNG
(CHEMBL3291337)
Show SMILES [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1)n3C)C2(C)C |r|
Show InChI InChI=1S/C18H22N2O/c1-17(2)13-10-11-18(17,3)15-14(13)16(21)20(19(15)4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,18+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 24: 2707-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.049
BindingDB Entry DOI: 10.7270/Q2TM7CPF
More data for this
Ligand-Target Pair
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