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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Mineralocorticoid receptor' and Ligand = 'BDBM121444'   
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
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM121444
PNG
(US8722709, 48)
Show SMILES Cc1cc(F)ccc1CCc1ccnc(NC(N)=O)c1
Show InChI InChI=1S/C15H16FN3O/c1-10-8-13(16)5-4-12(10)3-2-11-6-7-18-14(9-11)19-15(17)20/h4-9H,2-3H2,1H3,(H3,17,18,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 4.70n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The MR competitive binding assay is based on the binding and displacement of a TAMRA-labeled Dexamethasone probe with fluorescence polarization (FP) ...


US Patent US8722709 (2014)


BindingDB Entry DOI: 10.7270/Q2NS0SJ4
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM121444
PNG
(US8722709, 48)
Show SMILES Cc1cc(F)ccc1CCc1ccnc(NC(N)=O)c1
Show InChI InChI=1S/C15H16FN3O/c1-10-8-13(16)5-4-12(10)3-2-11-6-7-18-14(9-11)19-15(17)20/h4-9H,2-3H2,1H3,(H3,17,18,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 4.70n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM-CSIC)

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from full-length human mineralocorticoid receptor expressed in baculovirus infected insect cells after 60...


J Med Chem 60: 2629-2650 (2017)

More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM121444
PNG
(US8722709, 48)
Show SMILES Cc1cc(F)ccc1CCc1ccnc(NC(N)=O)c1
Show InChI InChI=1S/C15H16FN3O/c1-10-8-13(16)5-4-12(10)3-2-11-6-7-18-14(9-11)19-15(17)20/h4-9H,2-3H2,1H3,(H3,17,18,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 31n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (IQM-CSIC)

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused human MR LBD expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity afte...


J Med Chem 60: 2629-2650 (2017)

More data for this
Ligand-Target Pair