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BDBM50340378 3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1-yl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole::CHEMBL1761313

SMILES: CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C

InChI Key: InChIKey=ZQPJDHAUCVEXLU-UHFFFAOYSA-N

Data: 1 KI  7 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50340378   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50340378
PNG
(3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1...)
Show SMILES CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C22H28F3N3O2S/c1-3-31(29,30)15-14-20-8-11-21(12-9-20,13-10-20)19-27-26-18(28(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7H,3,8-15H2,1-2H3
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PubMed
3.90n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50340378
PNG
(3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1...)
Show SMILES CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C22H28F3N3O2S/c1-3-31(29,30)15-14-20-8-11-21(12-9-20,13-10-20)19-27-26-18(28(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7H,3,8-15H2,1-2H3
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PubMed
n/an/a 9.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay


Bioorg Med Chem Lett 21: 2568-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.018
BindingDB Entry DOI: 10.7270/Q2QJ7HMK
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 2 (11-beta-HSD2)


(Mus musculus (mouse))
BDBM50340378
PNG
(3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1...)
Show SMILES CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C22H28F3N3O2S/c1-3-31(29,30)15-14-20-8-11-21(12-9-20,13-10-20)19-27-26-18(28(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7H,3,8-15H2,1-2H3
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PubMed
n/an/a>4.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay


Bioorg Med Chem Lett 21: 2568-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.018
BindingDB Entry DOI: 10.7270/Q2QJ7HMK
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50340378
PNG
(3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1...)
Show SMILES CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C22H28F3N3O2S/c1-3-31(29,30)15-14-20-8-11-21(12-9-20,13-10-20)19-27-26-18(28(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7H,3,8-15H2,1-2H3
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PubMed
n/an/a>4.00E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of human microsomal 11beta-HSD1 assessed as inhibition of conversion of radiolabeled cortisone to radiolabeled cortisol by cell-based assa...


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50340378
PNG
(3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1...)
Show SMILES CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C22H28F3N3O2S/c1-3-31(29,30)15-14-20-8-11-21(12-9-20,13-10-20)19-27-26-18(28(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7H,3,8-15H2,1-2H3
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Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (human))
BDBM50340378
PNG
(3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1...)
Show SMILES CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C22H28F3N3O2S/c1-3-31(29,30)15-14-20-8-11-21(12-9-20,13-10-20)19-27-26-18(28(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7H,3,8-15H2,1-2H3
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Article
PubMed
n/an/a 7.5n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of human microsomal 11beta-HSD2 assessed as inhibition of conversion of radiolabeled cortisone to radiolabeled cortisol by cell-based assa...


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50340378
PNG
(3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1...)
Show SMILES CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C22H28F3N3O2S/c1-3-31(29,30)15-14-20-8-11-21(12-9-20,13-10-20)19-27-26-18(28(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7H,3,8-15H2,1-2H3
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Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay


Bioorg Med Chem Lett 21: 2568-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.018
BindingDB Entry DOI: 10.7270/Q2QJ7HMK
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (human))
BDBM50340378
PNG
(3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1...)
Show SMILES CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C22H28F3N3O2S/c1-3-31(29,30)15-14-20-8-11-21(12-9-20,13-10-20)19-27-26-18(28(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7H,3,8-15H2,1-2H3
KEGG

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>4.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay


Bioorg Med Chem Lett 21: 2568-72 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.018
BindingDB Entry DOI: 10.7270/Q2QJ7HMK
More data for this
Ligand-Target Pair