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BDBM50193789 4-[3,3-dimethyl-2-oxo-4-(4-[1,2,4]triazol-1-yl-phenoxymethyl)-pyrrolidin-1-yl]-adamantane-1-carboxylic acid amide::CHEMBL385777

SMILES: CC1(C)C(COc2ccc(cc2)-n2cncn2)CN([C@H]2C3CC4CC2C[C@](C4)(C3)C(N)=O)C1=O

InChI Key: InChIKey=NQCWDFHXAMUWTF-HCGXBOKKSA-N

Data: 5 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 5 hits for monomerid = 50193789   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50193789
PNG
(4-[3,3-dimethyl-2-oxo-4-(4-[1,2,4]triazol-1-yl-phe...)
Show SMILES CC1(C)C(COc2ccc(cc2)-n2cncn2)CN([C@H]2C3CC4CC2C[C@](C4)(C3)C(N)=O)C1=O |wU:19.20,wD:26.33,TLB:19:20:27:23.24.25,18:19:27.22.23:25,THB:21:22:25:28.20.19,21:20:27.22.23:25,19:24:27:28.21.20,(-.43,-1.62,;-1.75,-.86,;-1.31,.62,;-2.24,-2.32,;-1.33,-3.57,;.21,-3.53,;1.01,-4.85,;.26,-6.2,;1.06,-7.51,;2.6,-7.48,;3.34,-6.12,;2.54,-4.81,;3.39,-8.79,;4.92,-8.92,;5.27,-10.41,;3.96,-11.21,;2.8,-10.21,;-3.78,-2.32,;-4.25,-.86,;-5.72,-.38,;-7.03,-.97,;-8.56,-.38,;-8.62,1.16,;-7.17,1.68,;-5.71,1.15,;-6.71,2.33,;-8.15,1.74,;-9.56,2.37,;-8.02,.21,;-8.16,3.29,;-9.49,4.05,;-6.82,4.07,;-3.01,.05,;-3.01,1.6,)|
Show InChI InChI=1S/C26H33N5O3/c1-25(2)19(13-34-21-5-3-20(4-6-21)31-15-28-14-29-31)12-30(24(25)33)22-17-7-16-8-18(22)11-26(9-16,10-17)23(27)32/h3-6,14-19,22H,7-13H2,1-2H3,(H2,27,32)/t16?,17?,18?,19?,22-,26-
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n/an/a 41n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1

Bioorg Med Chem Lett 16: 5555-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.034
BindingDB Entry DOI: 10.7270/Q25X28K5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))		BDBM50193789
PNG
(4-[3,3-dimethyl-2-oxo-4-(4-[1,2,4]triazol-1-yl-phe...)
Show SMILES CC1(C)C(COc2ccc(cc2)-n2cncn2)CN([C@H]2C3CC4CC2C[C@](C4)(C3)C(N)=O)C1=O |wU:19.20,wD:26.33,TLB:19:20:27:23.24.25,18:19:27.22.23:25,THB:21:22:25:28.20.19,21:20:27.22.23:25,19:24:27:28.21.20,(-.43,-1.62,;-1.75,-.86,;-1.31,.62,;-2.24,-2.32,;-1.33,-3.57,;.21,-3.53,;1.01,-4.85,;.26,-6.2,;1.06,-7.51,;2.6,-7.48,;3.34,-6.12,;2.54,-4.81,;3.39,-8.79,;4.92,-8.92,;5.27,-10.41,;3.96,-11.21,;2.8,-10.21,;-3.78,-2.32,;-4.25,-.86,;-5.72,-.38,;-7.03,-.97,;-8.56,-.38,;-8.62,1.16,;-7.17,1.68,;-5.71,1.15,;-6.71,2.33,;-8.15,1.74,;-9.56,2.37,;-8.02,.21,;-8.16,3.29,;-9.49,4.05,;-6.82,4.07,;-3.01,.05,;-3.01,1.6,)|
Show InChI InChI=1S/C26H33N5O3/c1-25(2)19(13-34-21-5-3-20(4-6-21)31-15-28-14-29-31)12-30(24(25)33)22-17-7-16-8-18(22)11-26(9-16,10-17)23(27)32/h3-6,14-19,22H,7-13H2,1-2H3,(H2,27,32)/t16?,17?,18?,19?,22-,26-
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n/an/a 32n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1

Bioorg Med Chem Lett 16: 5555-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.034
BindingDB Entry DOI: 10.7270/Q25X28K5
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 2 (11-beta-HSD2)


(Mus musculus (mouse))		BDBM50193789
PNG
(4-[3,3-dimethyl-2-oxo-4-(4-[1,2,4]triazol-1-yl-phe...)
Show SMILES CC1(C)C(COc2ccc(cc2)-n2cncn2)CN([C@H]2C3CC4CC2C[C@](C4)(C3)C(N)=O)C1=O |wU:19.20,wD:26.33,TLB:19:20:27:23.24.25,18:19:27.22.23:25,THB:21:22:25:28.20.19,21:20:27.22.23:25,19:24:27:28.21.20,(-.43,-1.62,;-1.75,-.86,;-1.31,.62,;-2.24,-2.32,;-1.33,-3.57,;.21,-3.53,;1.01,-4.85,;.26,-6.2,;1.06,-7.51,;2.6,-7.48,;3.34,-6.12,;2.54,-4.81,;3.39,-8.79,;4.92,-8.92,;5.27,-10.41,;3.96,-11.21,;2.8,-10.21,;-3.78,-2.32,;-4.25,-.86,;-5.72,-.38,;-7.03,-.97,;-8.56,-.38,;-8.62,1.16,;-7.17,1.68,;-5.71,1.15,;-6.71,2.33,;-8.15,1.74,;-9.56,2.37,;-8.02,.21,;-8.16,3.29,;-9.49,4.05,;-6.82,4.07,;-3.01,.05,;-3.01,1.6,)|
Show InChI InChI=1S/C26H33N5O3/c1-25(2)19(13-34-21-5-3-20(4-6-21)31-15-28-14-29-31)12-30(24(25)33)22-17-7-16-8-18(22)11-26(9-16,10-17)23(27)32/h3-6,14-19,22H,7-13H2,1-2H3,(H2,27,32)/t16?,17?,18?,19?,22-,26-
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n/an/a 8.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD2

Bioorg Med Chem Lett 16: 5555-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.034
BindingDB Entry DOI: 10.7270/Q25X28K5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (Human))		BDBM50193789
PNG
(4-[3,3-dimethyl-2-oxo-4-(4-[1,2,4]triazol-1-yl-phe...)
Show SMILES CC1(C)C(COc2ccc(cc2)-n2cncn2)CN([C@H]2C3CC4CC2C[C@](C4)(C3)C(N)=O)C1=O |wU:19.20,wD:26.33,TLB:19:20:27:23.24.25,18:19:27.22.23:25,THB:21:22:25:28.20.19,21:20:27.22.23:25,19:24:27:28.21.20,(-.43,-1.62,;-1.75,-.86,;-1.31,.62,;-2.24,-2.32,;-1.33,-3.57,;.21,-3.53,;1.01,-4.85,;.26,-6.2,;1.06,-7.51,;2.6,-7.48,;3.34,-6.12,;2.54,-4.81,;3.39,-8.79,;4.92,-8.92,;5.27,-10.41,;3.96,-11.21,;2.8,-10.21,;-3.78,-2.32,;-4.25,-.86,;-5.72,-.38,;-7.03,-.97,;-8.56,-.38,;-8.62,1.16,;-7.17,1.68,;-5.71,1.15,;-6.71,2.33,;-8.15,1.74,;-9.56,2.37,;-8.02,.21,;-8.16,3.29,;-9.49,4.05,;-6.82,4.07,;-3.01,.05,;-3.01,1.6,)|
Show InChI InChI=1S/C26H33N5O3/c1-25(2)19(13-34-21-5-3-20(4-6-21)31-15-28-14-29-31)12-30(24(25)33)22-17-7-16-8-18(22)11-26(9-16,10-17)23(27)32/h3-6,14-19,22H,7-13H2,1-2H3,(H2,27,32)/t16?,17?,18?,19?,22-,26-
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n/an/a 1.60E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD2

Bioorg Med Chem Lett 16: 5555-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.034
BindingDB Entry DOI: 10.7270/Q25X28K5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50193789
PNG
(4-[3,3-dimethyl-2-oxo-4-(4-[1,2,4]triazol-1-yl-phe...)
Show SMILES CC1(C)C(COc2ccc(cc2)-n2cncn2)CN([C@H]2C3CC4CC2C[C@](C4)(C3)C(N)=O)C1=O |wU:19.20,wD:26.33,TLB:19:20:27:23.24.25,18:19:27.22.23:25,THB:21:22:25:28.20.19,21:20:27.22.23:25,19:24:27:28.21.20,(-.43,-1.62,;-1.75,-.86,;-1.31,.62,;-2.24,-2.32,;-1.33,-3.57,;.21,-3.53,;1.01,-4.85,;.26,-6.2,;1.06,-7.51,;2.6,-7.48,;3.34,-6.12,;2.54,-4.81,;3.39,-8.79,;4.92,-8.92,;5.27,-10.41,;3.96,-11.21,;2.8,-10.21,;-3.78,-2.32,;-4.25,-.86,;-5.72,-.38,;-7.03,-.97,;-8.56,-.38,;-8.62,1.16,;-7.17,1.68,;-5.71,1.15,;-6.71,2.33,;-8.15,1.74,;-9.56,2.37,;-8.02,.21,;-8.16,3.29,;-9.49,4.05,;-6.82,4.07,;-3.01,.05,;-3.01,1.6,)|
Show InChI InChI=1S/C26H33N5O3/c1-25(2)19(13-34-21-5-3-20(4-6-21)31-15-28-14-29-31)12-30(24(25)33)22-17-7-16-8-18(22)11-26(9-16,10-17)23(27)32/h3-6,14-19,22H,7-13H2,1-2H3,(H2,27,32)/t16?,17?,18?,19?,22-,26-
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n/an/a 43n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 16: 5555-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.034
BindingDB Entry DOI: 10.7270/Q25X28K5
More data for this
Ligand-Target Pair