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BDBM50192791 2-(5-bromo-pyridin-2-yloxy)-N-((1R,2S,5R,7S)-5-carbamoylmethyl-adamantan-2-yl)-2-methyl-propionamide::CHEMBL437522

SMILES: CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@](CC(N)=O)(C3)C2

InChI Key: InChIKey=ZIMMKUOOHAWXLF-AYOVKPNZSA-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 = 50192791   
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))
BDBM50192791
PNG
(2-(5-bromo-pyridin-2-yloxy)-N-((1R,2S,5R,7S)-5-car...)
Show SMILES CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@](CC(N)=O)(C3)C2 |wU:17.28,14.14,wD:19.19,21.23,TLB:13:14:26.17.18:20,THB:16:17:20:27.15.14,16:15:26.17.18:20,(25.25,-26.6,;23.93,-27.38,;22.6,-26.61,;25.25,-28.16,;26.6,-27.41,;27.92,-28.2,;29.26,-27.45,;29.28,-25.91,;30.62,-25.15,;27.94,-25.12,;26.61,-25.88,;22.59,-28.14,;22.57,-29.68,;21.26,-27.35,;19.98,-28.2,;19.97,-29.73,;18.95,-31.01,;17.55,-30.44,;17.54,-28.86,;18.58,-27.62,;17.24,-28.1,;17.24,-29.59,;15.91,-28.81,;14.57,-29.58,;13.23,-28.8,;14.56,-31.11,;16.05,-30.86,;18.57,-30.08,)|
Show InChI InChI=1S/C21H28BrN3O3/c1-20(2,28-17-4-3-15(22)11-24-17)19(27)25-18-13-5-12-6-14(18)9-21(7-12,8-13)10-16(23)26/h3-4,11-14,18H,5-10H2,1-2H3,(H2,23,26)(H,25,27)/t12-,13-,14?,18+,21+/m0/s1
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n/an/a 18n/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: 5414-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.055
BindingDB Entry DOI: 10.7270/Q28S4PJ0
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50192791
PNG
(2-(5-bromo-pyridin-2-yloxy)-N-((1R,2S,5R,7S)-5-car...)
Show SMILES CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@](CC(N)=O)(C3)C2 |wU:17.28,14.14,wD:19.19,21.23,TLB:13:14:26.17.18:20,THB:16:17:20:27.15.14,16:15:26.17.18:20,(25.25,-26.6,;23.93,-27.38,;22.6,-26.61,;25.25,-28.16,;26.6,-27.41,;27.92,-28.2,;29.26,-27.45,;29.28,-25.91,;30.62,-25.15,;27.94,-25.12,;26.61,-25.88,;22.59,-28.14,;22.57,-29.68,;21.26,-27.35,;19.98,-28.2,;19.97,-29.73,;18.95,-31.01,;17.55,-30.44,;17.54,-28.86,;18.58,-27.62,;17.24,-28.1,;17.24,-29.59,;15.91,-28.81,;14.57,-29.58,;13.23,-28.8,;14.56,-31.11,;16.05,-30.86,;18.57,-30.08,)|
Show InChI InChI=1S/C21H28BrN3O3/c1-20(2,28-17-4-3-15(22)11-24-17)19(27)25-18-13-5-12-6-14(18)9-21(7-12,8-13)10-16(23)26/h3-4,11-14,18H,5-10H2,1-2H3,(H2,23,26)(H,25,27)/t12-,13-,14?,18+,21+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli


Bioorg Med Chem Lett 16: 5414-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.055
BindingDB Entry DOI: 10.7270/Q28S4PJ0
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (Human))
BDBM50192791
PNG
(2-(5-bromo-pyridin-2-yloxy)-N-((1R,2S,5R,7S)-5-car...)
Show SMILES CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@](CC(N)=O)(C3)C2 |wU:17.28,14.14,wD:19.19,21.23,TLB:13:14:26.17.18:20,THB:16:17:20:27.15.14,16:15:26.17.18:20,(25.25,-26.6,;23.93,-27.38,;22.6,-26.61,;25.25,-28.16,;26.6,-27.41,;27.92,-28.2,;29.26,-27.45,;29.28,-25.91,;30.62,-25.15,;27.94,-25.12,;26.61,-25.88,;22.59,-28.14,;22.57,-29.68,;21.26,-27.35,;19.98,-28.2,;19.97,-29.73,;18.95,-31.01,;17.55,-30.44,;17.54,-28.86,;18.58,-27.62,;17.24,-28.1,;17.24,-29.59,;15.91,-28.81,;14.57,-29.58,;13.23,-28.8,;14.56,-31.11,;16.05,-30.86,;18.57,-30.08,)|
Show InChI InChI=1S/C21H28BrN3O3/c1-20(2,28-17-4-3-15(22)11-24-17)19(27)25-18-13-5-12-6-14(18)9-21(7-12,8-13)10-16(23)26/h3-4,11-14,18H,5-10H2,1-2H3,(H2,23,26)(H,25,27)/t12-,13-,14?,18+,21+/m0/s1
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n/an/a 4.90E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD2


Bioorg Med Chem Lett 16: 5414-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.055
BindingDB Entry DOI: 10.7270/Q28S4PJ0
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 2 (11-beta-HSD2)


(Mus musculus (mouse))
BDBM50192791
PNG
(2-(5-bromo-pyridin-2-yloxy)-N-((1R,2S,5R,7S)-5-car...)
Show SMILES CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@](CC(N)=O)(C3)C2 |wU:17.28,14.14,wD:19.19,21.23,TLB:13:14:26.17.18:20,THB:16:17:20:27.15.14,16:15:26.17.18:20,(25.25,-26.6,;23.93,-27.38,;22.6,-26.61,;25.25,-28.16,;26.6,-27.41,;27.92,-28.2,;29.26,-27.45,;29.28,-25.91,;30.62,-25.15,;27.94,-25.12,;26.61,-25.88,;22.59,-28.14,;22.57,-29.68,;21.26,-27.35,;19.98,-28.2,;19.97,-29.73,;18.95,-31.01,;17.55,-30.44,;17.54,-28.86,;18.58,-27.62,;17.24,-28.1,;17.24,-29.59,;15.91,-28.81,;14.57,-29.58,;13.23,-28.8,;14.56,-31.11,;16.05,-30.86,;18.57,-30.08,)|
Show InChI InChI=1S/C21H28BrN3O3/c1-20(2,28-17-4-3-15(22)11-24-17)19(27)25-18-13-5-12-6-14(18)9-21(7-12,8-13)10-16(23)26/h3-4,11-14,18H,5-10H2,1-2H3,(H2,23,26)(H,25,27)/t12-,13-,14?,18+,21+/m0/s1
KEGG

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n/an/a>1.00E+5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD2


Bioorg Med Chem Lett 16: 5414-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.055
BindingDB Entry DOI: 10.7270/Q28S4PJ0
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50192791
PNG
(2-(5-bromo-pyridin-2-yloxy)-N-((1R,2S,5R,7S)-5-car...)
Show SMILES CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@](CC(N)=O)(C3)C2 |wU:17.28,14.14,wD:19.19,21.23,TLB:13:14:26.17.18:20,THB:16:17:20:27.15.14,16:15:26.17.18:20,(25.25,-26.6,;23.93,-27.38,;22.6,-26.61,;25.25,-28.16,;26.6,-27.41,;27.92,-28.2,;29.26,-27.45,;29.28,-25.91,;30.62,-25.15,;27.94,-25.12,;26.61,-25.88,;22.59,-28.14,;22.57,-29.68,;21.26,-27.35,;19.98,-28.2,;19.97,-29.73,;18.95,-31.01,;17.55,-30.44,;17.54,-28.86,;18.58,-27.62,;17.24,-28.1,;17.24,-29.59,;15.91,-28.81,;14.57,-29.58,;13.23,-28.8,;14.56,-31.11,;16.05,-30.86,;18.57,-30.08,)|
Show InChI InChI=1S/C21H28BrN3O3/c1-20(2,28-17-4-3-15(22)11-24-17)19(27)25-18-13-5-12-6-14(18)9-21(7-12,8-13)10-16(23)26/h3-4,11-14,18H,5-10H2,1-2H3,(H2,23,26)(H,25,27)/t12-,13-,14?,18+,21+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in Escherichia coli


Bioorg Med Chem Lett 16: 5414-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.055
BindingDB Entry DOI: 10.7270/Q28S4PJ0
More data for this
Ligand-Target Pair