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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = '11-beta-hydroxysteroid dehydrogenase 1' and Ligand = 'BDBM50353386'   
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))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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US Patent
n/an/a 0.75n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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US Patent
n/an/a 0.75n/an/an/an/a7.4n/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8598163 (2013)


BindingDB Entry DOI: 10.7270/Q29K48WR
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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US Patent
n/an/a 0.75n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity...


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by...


Bioorg Med Chem 25: 3649-3657 (2017)


Article DOI: 10.1016/j.bmc.2017.04.033
BindingDB Entry DOI: 10.7270/Q2KS6V0F
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Medicinal Chemistry, Vitae Pharmaceuticals, Inc, 502 West Office Center Drive, Fort Washington, PA 19034, United States. Electronic address: linghang_zhuang@yahoo.com.

Curated by ChEMBL


Assay Description
Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured ...


Bioorg Med Chem 25: 3649-3657 (2017)


Article DOI: 10.1016/j.bmc.2017.04.033
BindingDB Entry DOI: 10.7270/Q2KS6V0F
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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US Patent
n/an/a 17.7n/an/an/an/a7.4n/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8598163 (2013)


BindingDB Entry DOI: 10.7270/Q29K48WR
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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US Patent
n/an/a 17.7n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition assay using 11β-HSD1.


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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US Patent
n/an/a 17.7n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximi...


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of mouse 11 beta-HSD1


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair