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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 621.6
BDBM445046

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
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
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM445046
PNG
(US10668167, Compound 58)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(Cc2ccc(O)c(N)c2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C35H37F2NO7/c1-32-10-9-21(40)13-24(32)25(36)14-23-22-15-30-35(29(43)17-39,33(22,2)16-28(42)34(23,32)37)45-31(44-30)20-6-3-18(4-7-20)11-19-5-8-27(41)26(38)12-19/h3-10,12-13,22-23,25,28,30-31,39,41-42H,11,14-17,38H2,1-2H3/t22-,23-,25-,28-,30+,31+,32-,33-,34-,35+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 7.80n/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
Small molecules were tested for glucocorticoid receptor (GR) binding using the Polarscreen™ Glucocorticoid Receptor Assay Kit, Red (ThermoFisher A 15...


US Patent US10668167 (2020)


BindingDB Entry DOI: 10.7270/Q2B56NSW
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM445046
PNG
(US10668167, Compound 58)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(Cc2ccc(O)c(N)c2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C35H37F2NO7/c1-32-10-9-21(40)13-24(32)25(36)14-23-22-15-30-35(29(43)17-39,33(22,2)16-28(42)34(23,32)37)45-31(44-30)20-6-3-18(4-7-20)11-19-5-8-27(41)26(38)12-19/h3-10,12-13,22-23,25,28,30-31,39,41-42H,11,14-17,38H2,1-2H3/t22-,23-,25-,28-,30+,31+,32-,33-,34-,35+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 34.1n/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
Small molecules were tested for progersterone receptor (PR) binding using a modification of the LanthaScreen® TR-FRET Progesterone Receptor Coactivat...


US Patent US10668167 (2020)


BindingDB Entry DOI: 10.7270/Q2B56NSW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM445046
PNG
(US10668167, Compound 58)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)CO)c1ccc(Cc2ccc(O)c(N)c2)cc1 |r,c:15,t:11|
Show InChI InChI=1S/C35H37F2NO7/c1-32-10-9-21(40)13-24(32)25(36)14-23-22-15-30-35(29(43)17-39,33(22,2)16-28(42)34(23,32)37)45-31(44-30)20-6-3-18(4-7-20)11-19-5-8-27(41)26(38)12-19/h3-10,12-13,22-23,25,28,30-31,39,41-42H,11,14-17,38H2,1-2H3/t22-,23-,25-,28-,30+,31+,32-,33-,34-,35+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5.98E+3n/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
Small molecules were tested for estrogen receptor (ER) alpha binding using a modification of the LanthaScreen® TR-FRET Estrogen Receptor Alpha Coacti...


US Patent US10668167 (2020)


BindingDB Entry DOI: 10.7270/Q2B56NSW
More data for this
Ligand-Target Pair