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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 = 'BDBM50329313'   
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))
BDBM50329313
PNG
((S)-3-(3-Trifluoromethyl-pyridin-2-ylamino)-pyrrol...)
Show SMILES NC(=O)[C@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@@H](C1)Nc1ncccc1C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C22H27F3N4O3/c23-22(24,25)16-2-1-4-27-18(16)28-15-3-5-29(11-15)20(31)32-17-13-6-12-7-14(17)10-21(8-12,9-13)19(26)30/h1-2,4,12-15,17H,3,5-11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,15-,17-,21+/m0/s1
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Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50329313
PNG
((S)-3-(3-Trifluoromethyl-pyridin-2-ylamino)-pyrrol...)
Show SMILES NC(=O)[C@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@@H](C1)Nc1ncccc1C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C22H27F3N4O3/c23-22(24,25)16-2-1-4-27-18(16)28-15-3-5-29(11-15)20(31)32-17-13-6-12-7-14(17)10-21(8-12,9-13)19(26)30/h1-2,4,12-15,17H,3,5-11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,15-,17-,21+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.630n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair