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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = '11-beta-hydroxysteroid dehydrogenase 1' and Ligand = 'BDBM50197414'   
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


(Mus musculus (mouse))
BDBM50197414
PNG
(2-(2-chloro-4-fluoro-phenoxy)-N-(5-methanesulfonyl...)
Show SMILES CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(C)(=O)=O |w:18.18,16.27,20.20,wU:15.15,wD:22.28,TLB:15:16:23:19.20.21,14:15:23.18.19:21,THB:17:16:23.18.19:21,15:20:23:24.17.16,TEB:17:18:21:24.16.15,19:20:24:23.18.17,(2.51,4.26,;3.34,2.95,;4.16,1.64,;4.67,3.73,;6.01,2.96,;6.02,1.43,;7.36,.67,;8.69,1.44,;10.03,.69,;8.67,3,;7.33,3.75,;7.32,5.3,;2.05,2.1,;2.14,.56,;.67,2.78,;-.62,1.93,;-.63,.4,;-1.64,-.88,;-3.05,-.32,;-3.06,1.28,;-2.02,2.51,;-3.37,2.03,;-3.36,.54,;-4.56,-.74,;-2.03,.05,;-4.86,.95,;-6.35,1.36,;-4.45,2.44,;-5.27,-.53,)|
Show InChI InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12?,13?,14?,18-,21-
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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))
BDBM50197414
PNG
(2-(2-chloro-4-fluoro-phenoxy)-N-(5-methanesulfonyl...)
Show SMILES CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(C)(=O)=O |w:18.18,16.27,20.20,wU:15.15,wD:22.28,TLB:15:16:23:19.20.21,14:15:23.18.19:21,THB:17:16:23.18.19:21,15:20:23:24.17.16,TEB:17:18:21:24.16.15,19:20:24:23.18.17,(2.51,4.26,;3.34,2.95,;4.16,1.64,;4.67,3.73,;6.01,2.96,;6.02,1.43,;7.36,.67,;8.69,1.44,;10.03,.69,;8.67,3,;7.33,3.75,;7.32,5.3,;2.05,2.1,;2.14,.56,;.67,2.78,;-.62,1.93,;-.63,.4,;-1.64,-.88,;-3.05,-.32,;-3.06,1.28,;-2.02,2.51,;-3.37,2.03,;-3.36,.54,;-4.56,-.74,;-2.03,.05,;-4.86,.95,;-6.35,1.36,;-4.45,2.44,;-5.27,-.53,)|
Show InChI InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12?,13?,14?,18-,21-
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7n/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))
BDBM50197414
PNG
(2-(2-chloro-4-fluoro-phenoxy)-N-(5-methanesulfonyl...)
Show SMILES CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(C)(=O)=O |w:18.18,16.27,20.20,wU:15.15,wD:22.28,TLB:15:16:23:19.20.21,14:15:23.18.19:21,THB:17:16:23.18.19:21,15:20:23:24.17.16,TEB:17:18:21:24.16.15,19:20:24:23.18.17,(2.51,4.26,;3.34,2.95,;4.16,1.64,;4.67,3.73,;6.01,2.96,;6.02,1.43,;7.36,.67,;8.69,1.44,;10.03,.69,;8.67,3,;7.33,3.75,;7.32,5.3,;2.05,2.1,;2.14,.56,;.67,2.78,;-.62,1.93,;-.63,.4,;-1.64,-.88,;-3.05,-.32,;-3.06,1.28,;-2.02,2.51,;-3.37,2.03,;-3.36,.54,;-4.56,-.74,;-2.03,.05,;-4.86,.95,;-6.35,1.36,;-4.45,2.44,;-5.27,-.53,)|
Show InChI InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12?,13?,14?,18-,21-
PDB
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n/an/a 98n/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