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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = '11-beta-hydroxysteroid dehydrogenase 1' and Ligand = 'BDBM50394012'   
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))
BDBM50394012
PNG
(CHEMBL2158465)
Show SMILES CCCSc1nc(C)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:14.14,wD:21.23,TLB:18:19:24:16.17.23,18:17:14.19.20:24,22:21:14:16.18.17,THB:13:14:24:16.17.23,23:17:14:20.21.24,23:21:14:16.18.17,(18.17,-16.91,;16.83,-17.69,;15.5,-16.92,;15.5,-15.38,;14.16,-14.61,;12.83,-15.38,;11.49,-14.61,;10.16,-15.38,;11.49,-13.07,;12.82,-12.3,;14.16,-13.06,;15.49,-12.28,;15.48,-10.74,;16.82,-13.05,;18.15,-12.28,;19.32,-10.97,;20.66,-11.43,;22.05,-11.06,;21.06,-12.36,;19.64,-11.82,;19.61,-10.23,;20.62,-8.98,;20.61,-7.44,;22.03,-9.53,;19.29,-9.48,)|
Show InChI InChI=1S/C19H27N3O2S/c1-3-4-25-18-15(10-20-11(2)21-18)17(23)22-16-13-5-12-6-14(16)9-19(24,7-12)8-13/h10,12-14,16,24H,3-9H2,1-2H3,(H,22,23)/t12?,13?,14?,16-,19-
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11betaHSD1 by HTRF assay


Bioorg Med Chem Lett 22: 6756-61 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50394012
PNG
(CHEMBL2158465)
Show SMILES CCCSc1nc(C)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:14.14,wD:21.23,TLB:18:19:24:16.17.23,18:17:14.19.20:24,22:21:14:16.18.17,THB:13:14:24:16.17.23,23:17:14:20.21.24,23:21:14:16.18.17,(18.17,-16.91,;16.83,-17.69,;15.5,-16.92,;15.5,-15.38,;14.16,-14.61,;12.83,-15.38,;11.49,-14.61,;10.16,-15.38,;11.49,-13.07,;12.82,-12.3,;14.16,-13.06,;15.49,-12.28,;15.48,-10.74,;16.82,-13.05,;18.15,-12.28,;19.32,-10.97,;20.66,-11.43,;22.05,-11.06,;21.06,-12.36,;19.64,-11.82,;19.61,-10.23,;20.62,-8.98,;20.61,-7.44,;22.03,-9.53,;19.29,-9.48,)|
Show InChI InChI=1S/C19H27N3O2S/c1-3-4-25-18-15(10-20-11(2)21-18)17(23)22-16-13-5-12-6-14(16)9-19(24,7-12)8-13/h10,12-14,16,24H,3-9H2,1-2H3,(H,22,23)/t12?,13?,14?,16-,19-
PDB
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UniProtKB/SwissProt

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DrugBank
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.51E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay


Bioorg Med Chem Lett 22: 6756-61 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G
More data for this
Ligand-Target Pair