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BDBM50197412 CHEMBL241711::N-(5-carbamoylmethanesulfonyl-adamantan-2-yl)-2-(2-chloro-4-fluoro-phenoxy)-2-methyl-propionamide

SMILES: CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(=O)(=O)CC(N)=O

InChI Key: InChIKey=PEERJNNYPXHLDJ-JPWRKOPWSA-N

Data: 2 KI  3 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 = 50197412   
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


(Mus musculus (mouse))
BDBM50197412
PNG
(CHEMBL241711 | N-(5-carbamoylmethanesulfonyl-adama...)
Show SMILES CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(=O)(=O)CC(N)=O
Show InChI InChI=1S/C22H28ClFN2O5S/c1-21(2,31-17-4-3-15(24)7-16(17)23)20(28)26-19-13-5-12-6-14(19)10-22(8-12,9-13)32(29,30)11-18(25)27/h3-4,7,12-14,19H,5-6,8-11H2,1-2H3,(H2,25,27)(H,26,28)/t12?,13?,14?,19-,22-
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4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse HSD1 assessed as interconversion of cortisone to cortisol


Bioorg Med Chem Lett 17: 527-32 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.008
BindingDB Entry DOI: 10.7270/Q2BZ65PP
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50197412
PNG
(CHEMBL241711 | N-(5-carbamoylmethanesulfonyl-adama...)
Show SMILES CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(=O)(=O)CC(N)=O
Show InChI InChI=1S/C22H28ClFN2O5S/c1-21(2,31-17-4-3-15(24)7-16(17)23)20(28)26-19-13-5-12-6-14(19)10-22(8-12,9-13)32(29,30)11-18(25)27/h3-4,7,12-14,19H,5-6,8-11H2,1-2H3,(H2,25,27)(H,26,28)/t12?,13?,14?,19-,22-
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8n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human HSD1 assessed as interconversion of cortisone to cortisol


Bioorg Med Chem Lett 17: 527-32 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.008
BindingDB Entry DOI: 10.7270/Q2BZ65PP
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50197412
PNG
(CHEMBL241711 | N-(5-carbamoylmethanesulfonyl-adama...)
Show SMILES CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(=O)(=O)CC(N)=O
Show InChI InChI=1S/C22H28ClFN2O5S/c1-21(2,31-17-4-3-15(24)7-16(17)23)20(28)26-19-13-5-12-6-14(19)10-22(8-12,9-13)32(29,30)11-18(25)27/h3-4,7,12-14,19H,5-6,8-11H2,1-2H3,(H2,25,27)(H,26,28)/t12?,13?,14?,19-,22-
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n/an/a 300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human HSD1 expressed in HEK cells


Bioorg Med Chem Lett 17: 527-32 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.008
BindingDB Entry DOI: 10.7270/Q2BZ65PP
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 2 (11-beta-HSD2)


(Mus musculus (mouse))
BDBM50197412
PNG
(CHEMBL241711 | N-(5-carbamoylmethanesulfonyl-adama...)
Show SMILES CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(=O)(=O)CC(N)=O
Show InChI InChI=1S/C22H28ClFN2O5S/c1-21(2,31-17-4-3-15(24)7-16(17)23)20(28)26-19-13-5-12-6-14(19)10-22(8-12,9-13)32(29,30)11-18(25)27/h3-4,7,12-14,19H,5-6,8-11H2,1-2H3,(H2,25,27)(H,26,28)/t12?,13?,14?,19-,22-
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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 HSD2 assessed as interconversion of cortisone to cortisol


Bioorg Med Chem Lett 17: 527-32 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.008
BindingDB Entry DOI: 10.7270/Q2BZ65PP
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (Human))
BDBM50197412
PNG
(CHEMBL241711 | N-(5-carbamoylmethanesulfonyl-adama...)
Show SMILES CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(=O)(=O)CC(N)=O
Show InChI InChI=1S/C22H28ClFN2O5S/c1-21(2,31-17-4-3-15(24)7-16(17)23)20(28)26-19-13-5-12-6-14(19)10-22(8-12,9-13)32(29,30)11-18(25)27/h3-4,7,12-14,19H,5-6,8-11H2,1-2H3,(H2,25,27)(H,26,28)/t12?,13?,14?,19-,22-
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n/an/a 3.30E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human HSD2 assessed as interconversion of cortisone to cortisol


Bioorg Med Chem Lett 17: 527-32 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.008
BindingDB Entry DOI: 10.7270/Q2BZ65PP
More data for this
Ligand-Target Pair