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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 = 'BDBM50448732'   
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))
BDBM50448732
PNG
(CHEMBL3127867)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OC4CCOCC4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,TLB:8:7:27:28.1.2,6:1:7.5.4:27,THB:6:5:27:28.1.2,2:1:7:4.3.27,2:3:7:28.6.1,0:1:7:4.3.27,0:1:7.5.4:27,(59.78,-17.54,;58.24,-17.57,;58.28,-16.04,;56.89,-15.44,;55.82,-16.65,;55.8,-18.24,;57.2,-18.83,;54.3,-18.63,;52.97,-19.41,;51.63,-18.64,;51.63,-17.1,;50.3,-19.42,;49.07,-18.49,;47.81,-19.38,;46.35,-18.88,;45.03,-19.66,;43.7,-18.9,;42.37,-19.68,;42.38,-21.22,;43.72,-21.98,;45.06,-21.2,;48.26,-20.85,;49.8,-20.87,;50.7,-22.13,;50.83,-23.66,;52.09,-22.78,;55.52,-17.38,;55.53,-15.89,;56.83,-17.89,)|
Show InChI InChI=1S/C22H30N2O4S/c25-20(23-17-14-7-12-8-15(17)11-22(26,9-12)10-14)19-18(13-1-2-13)24-21(29-19)28-16-3-5-27-6-4-16/h12-17,26H,1-11H2,(H,23,25)/t12?,14?,15?,17-,22-
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PC cid
PC sid
UniChem
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n/an/a 4.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448732
PNG
(CHEMBL3127867)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OC4CCOCC4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,TLB:8:7:27:28.1.2,6:1:7.5.4:27,THB:6:5:27:28.1.2,2:1:7:4.3.27,2:3:7:28.6.1,0:1:7:4.3.27,0:1:7.5.4:27,(59.78,-17.54,;58.24,-17.57,;58.28,-16.04,;56.89,-15.44,;55.82,-16.65,;55.8,-18.24,;57.2,-18.83,;54.3,-18.63,;52.97,-19.41,;51.63,-18.64,;51.63,-17.1,;50.3,-19.42,;49.07,-18.49,;47.81,-19.38,;46.35,-18.88,;45.03,-19.66,;43.7,-18.9,;42.37,-19.68,;42.38,-21.22,;43.72,-21.98,;45.06,-21.2,;48.26,-20.85,;49.8,-20.87,;50.7,-22.13,;50.83,-23.66,;52.09,-22.78,;55.52,-17.38,;55.53,-15.89,;56.83,-17.89,)|
Show InChI InChI=1S/C22H30N2O4S/c25-20(23-17-14-7-12-8-15(17)11-22(26,9-12)10-14)19-18(13-1-2-13)24-21(29-19)28-16-3-5-27-6-4-16/h12-17,26H,1-11H2,(H,23,25)/t12?,14?,15?,17-,22-
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n/an/a 6.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50448732
PNG
(CHEMBL3127867)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OC4CCOCC4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,TLB:8:7:27:28.1.2,6:1:7.5.4:27,THB:6:5:27:28.1.2,2:1:7:4.3.27,2:3:7:28.6.1,0:1:7:4.3.27,0:1:7.5.4:27,(59.78,-17.54,;58.24,-17.57,;58.28,-16.04,;56.89,-15.44,;55.82,-16.65,;55.8,-18.24,;57.2,-18.83,;54.3,-18.63,;52.97,-19.41,;51.63,-18.64,;51.63,-17.1,;50.3,-19.42,;49.07,-18.49,;47.81,-19.38,;46.35,-18.88,;45.03,-19.66,;43.7,-18.9,;42.37,-19.68,;42.38,-21.22,;43.72,-21.98,;45.06,-21.2,;48.26,-20.85,;49.8,-20.87,;50.7,-22.13,;50.83,-23.66,;52.09,-22.78,;55.52,-17.38,;55.53,-15.89,;56.83,-17.89,)|
Show InChI InChI=1S/C22H30N2O4S/c25-20(23-17-14-7-12-8-15(17)11-22(26,9-12)10-14)19-18(13-1-2-13)24-21(29-19)28-16-3-5-27-6-4-16/h12-17,26H,1-11H2,(H,23,25)/t12?,14?,15?,17-,22-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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GoogleScholar
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PC cid
PC sid
UniChem
Article
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF...


J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair