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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 = 'BDBM107645'   
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))
BDBM107645
PNG
(US8575157, 16)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)C#N)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccn(C)c(=O)c1 |r|
Show InChI InChI=1S/C29H30FN3O3/c1-20(21-5-7-22(8-6-21)23-13-15-32(4)26(34)17-23)33-16-14-29(36-27(33)35,18-28(2,3)19-31)24-9-11-25(30)12-10-24/h5-13,15,17,20H,14,16,18H2,1-4H3/t20-,29-/m0/s1
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PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 0.900n/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))
BDBM107645
PNG
(US8575157, 16)
Show SMILES C[C@H](N1CC[C@@](CC(C)(C)C#N)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccn(C)c(=O)c1 |r|
Show InChI InChI=1S/C29H30FN3O3/c1-20(21-5-7-22(8-6-21)23-13-15-32(4)26(34)17-23)33-16-14-29(36-27(33)35,18-28(2,3)19-31)24-9-11-25(30)12-10-24/h5-13,15,17,20H,14,16,18H2,1-4H3/t20-,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 2n/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