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BDBM50041973 CHEMBL3358937

SMILES: CC(C)(CC(O)(Cc1cc2cc(ncc2[nH]1)N1CCOCC1)C(F)(F)F)c1ccccc1S(C)(=O)=O

InChI Key: InChIKey=VDSMZEJGVOMCGQ-UHFFFAOYNA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50041973   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50041973
PNG
(CHEMBL3358937)
Show SMILES CC(C)(CC(O)(Cc1cc2cc(ncc2[nH]1)N1CCOCC1)C(F)(F)F)c1ccccc1S(C)(=O)=O
Show InChI InChI=1/C25H30F3N3O4S/c1-23(2,19-6-4-5-7-21(19)36(3,33)34)16-24(32,25(26,27)28)14-18-12-17-13-22(29-15-20(17)30-18)31-8-10-35-11-9-31/h4-7,12-13,15,30,32H,8-11,14,16H2,1-3H3
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PC sid
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay


ACS Med Chem Lett 5: 1318-23 (2014)


Article DOI: 10.1021/ml500387y
BindingDB Entry DOI: 10.7270/Q2639RCZ
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50041973
PNG
(CHEMBL3358937)
Show SMILES CC(C)(CC(O)(Cc1cc2cc(ncc2[nH]1)N1CCOCC1)C(F)(F)F)c1ccccc1S(C)(=O)=O
Show InChI InChI=1/C25H30F3N3O4S/c1-23(2,19-6-4-5-7-21(19)36(3,33)34)16-24(32,25(26,27)28)14-18-12-17-13-22(29-15-20(17)30-18)31-8-10-35-11-9-31/h4-7,12-13,15,30,32H,8-11,14,16H2,1-3H3
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n/an/a>2.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay


ACS Med Chem Lett 5: 1318-23 (2014)


Article DOI: 10.1021/ml500387y
BindingDB Entry DOI: 10.7270/Q2639RCZ
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50041973
PNG
(CHEMBL3358937)
Show SMILES CC(C)(CC(O)(Cc1cc2cc(ncc2[nH]1)N1CCOCC1)C(F)(F)F)c1ccccc1S(C)(=O)=O
Show InChI InChI=1/C25H30F3N3O4S/c1-23(2,19-6-4-5-7-21(19)36(3,33)34)16-24(32,25(26,27)28)14-18-12-17-13-22(29-15-20(17)30-18)31-8-10-35-11-9-31/h4-7,12-13,15,30,32H,8-11,14,16H2,1-3H3
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n/an/a>2.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay


ACS Med Chem Lett 5: 1318-23 (2014)


Article DOI: 10.1021/ml500387y
BindingDB Entry DOI: 10.7270/Q2639RCZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50041973
PNG
(CHEMBL3358937)
Show SMILES CC(C)(CC(O)(Cc1cc2cc(ncc2[nH]1)N1CCOCC1)C(F)(F)F)c1ccccc1S(C)(=O)=O
Show InChI InChI=1/C25H30F3N3O4S/c1-23(2,19-6-4-5-7-21(19)36(3,33)34)16-24(32,25(26,27)28)14-18-12-17-13-22(29-15-20(17)30-18)31-8-10-35-11-9-31/h4-7,12-13,15,30,32H,8-11,14,16H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by fluorescence assay


ACS Med Chem Lett 5: 1318-23 (2014)


Article DOI: 10.1021/ml500387y
BindingDB Entry DOI: 10.7270/Q2639RCZ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50041973
PNG
(CHEMBL3358937)
Show SMILES CC(C)(CC(O)(Cc1cc2cc(ncc2[nH]1)N1CCOCC1)C(F)(F)F)c1ccccc1S(C)(=O)=O
Show InChI InChI=1/C25H30F3N3O4S/c1-23(2,19-6-4-5-7-21(19)36(3,33)34)16-24(32,25(26,27)28)14-18-12-17-13-22(29-15-20(17)30-18)31-8-10-35-11-9-31/h4-7,12-13,15,30,32H,8-11,14,16H2,1-3H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in recombinant HEK293 cells by whole cell patch-clamp technique


ACS Med Chem Lett 5: 1318-23 (2014)


Article DOI: 10.1021/ml500387y
BindingDB Entry DOI: 10.7270/Q2639RCZ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50041973
PNG
(CHEMBL3358937)
Show SMILES CC(C)(CC(O)(Cc1cc2cc(ncc2[nH]1)N1CCOCC1)C(F)(F)F)c1ccccc1S(C)(=O)=O
Show InChI InChI=1/C25H30F3N3O4S/c1-23(2,19-6-4-5-7-21(19)36(3,33)34)16-24(32,25(26,27)28)14-18-12-17-13-22(29-15-20(17)30-18)31-8-10-35-11-9-31/h4-7,12-13,15,30,32H,8-11,14,16H2,1-3H3
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production


ACS Med Chem Lett 5: 1318-23 (2014)


Article DOI: 10.1021/ml500387y
BindingDB Entry DOI: 10.7270/Q2639RCZ
More data for this
Ligand-Target Pair