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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 = 'BDBM107606'   
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))
BDBM107606
PNG
(US8575157, 55)
Show SMILES CC[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccn(C)c(=O)c1 |r|
Show InChI InChI=1S/C29H34N2O4/c1-5-25(22-13-11-21(12-14-22)23-15-17-30(4)26(32)19-23)31-18-16-29(35-27(31)33,20-28(2,3)34)24-9-7-6-8-10-24/h6-15,17,19,25,34H,5,16,18,20H2,1-4H3/t25-,29-/m0/s1
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PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.66n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM107606
PNG
(US8575157, 55)
Show SMILES CC[C@H](N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccn(C)c(=O)c1 |r|
Show InChI InChI=1S/C29H34N2O4/c1-5-25(22-13-11-21(12-14-22)23-15-17-30(4)26(32)19-23)31-18-16-29(35-27(31)33,20-28(2,3)34)24-9-7-6-8-10-24/h6-15,17,19,25,34H,5,16,18,20H2,1-4H3/t25-,29-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 7.18n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair