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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 = 'BDBM50448702'   
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


(Homo sapiens (Human))
BDBM50448702
PNG
(CHEMBL3127860)
Show SMILES CCOc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:21.24,wD:14.15,TLB:13:14:18:20.21.23,24:21:14.15.16:18,THB:24:15:18:20.21.23,23:21:14:16.17.18,23:17:14:20.24.21,22:21:14:16.17.18,22:21:14.15.16:18,(18.99,-53.98,;20.45,-54.48,;21.61,-53.47,;23.07,-53.97,;23.52,-55.44,;25.06,-55.47,;25.95,-56.72,;26.09,-58.25,;27.35,-57.37,;25.56,-54.01,;24.33,-53.09,;26.89,-53.23,;26.88,-51.69,;28.23,-54,;29.56,-53.22,;31.06,-52.84,;31.08,-51.25,;32.14,-50.03,;30.79,-50.48,;30.77,-51.97,;32.09,-52.49,;33.5,-52.16,;35.04,-52.13,;33.53,-50.63,;32.46,-53.42,)|
Show InChI InChI=1S/C19H26N2O3S/c1-2-24-18-21-15(11-3-4-11)16(25-18)17(22)20-14-12-5-10-6-13(14)9-19(23,7-10)8-12/h10-14,23H,2-9H2,1H3,(H,20,22)/t10?,12?,13?,14-,19-
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.70n/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))
BDBM50448702
PNG
(CHEMBL3127860)
Show SMILES CCOc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:21.24,wD:14.15,TLB:13:14:18:20.21.23,24:21:14.15.16:18,THB:24:15:18:20.21.23,23:21:14:16.17.18,23:17:14:20.24.21,22:21:14:16.17.18,22:21:14.15.16:18,(18.99,-53.98,;20.45,-54.48,;21.61,-53.47,;23.07,-53.97,;23.52,-55.44,;25.06,-55.47,;25.95,-56.72,;26.09,-58.25,;27.35,-57.37,;25.56,-54.01,;24.33,-53.09,;26.89,-53.23,;26.88,-51.69,;28.23,-54,;29.56,-53.22,;31.06,-52.84,;31.08,-51.25,;32.14,-50.03,;30.79,-50.48,;30.77,-51.97,;32.09,-52.49,;33.5,-52.16,;35.04,-52.13,;33.53,-50.63,;32.46,-53.42,)|
Show InChI InChI=1S/C19H26N2O3S/c1-2-24-18-21-15(11-3-4-11)16(25-18)17(22)20-14-12-5-10-6-13(14)9-19(23,7-10)8-12/h10-14,23H,2-9H2,1H3,(H,20,22)/t10?,12?,13?,14-,19-
PDB
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PC cid
PC sid
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n/an/a 9.10n/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
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50448702
PNG
(CHEMBL3127860)
Show SMILES CCOc1nc(C2CC2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:21.24,wD:14.15,TLB:13:14:18:20.21.23,24:21:14.15.16:18,THB:24:15:18:20.21.23,23:21:14:16.17.18,23:17:14:20.24.21,22:21:14:16.17.18,22:21:14.15.16:18,(18.99,-53.98,;20.45,-54.48,;21.61,-53.47,;23.07,-53.97,;23.52,-55.44,;25.06,-55.47,;25.95,-56.72,;26.09,-58.25,;27.35,-57.37,;25.56,-54.01,;24.33,-53.09,;26.89,-53.23,;26.88,-51.69,;28.23,-54,;29.56,-53.22,;31.06,-52.84,;31.08,-51.25,;32.14,-50.03,;30.79,-50.48,;30.77,-51.97,;32.09,-52.49,;33.5,-52.16,;35.04,-52.13,;33.53,-50.63,;32.46,-53.42,)|
Show InChI InChI=1S/C19H26N2O3S/c1-2-24-18-21-15(11-3-4-11)16(25-18)17(22)20-14-12-5-10-6-13(14)9-19(23,7-10)8-12/h10-14,23H,2-9H2,1H3,(H,20,22)/t10?,12?,13?,14-,19-
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 34n/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