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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 311.2
BDBM50076685

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

Found 7 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
Androgen Receptor


(Homo sapiens (human))
BDBM50076685
PNG
(7-Ethyl-6-methyl-4-trifluoromethyl-5,6,7,8-tetrahy...)
Show SMILES CCC1Nc2cc3oc(=O)cc(c3cc2CC1C)C(F)(F)F
Show InChI InChI=1S/C16H16F3NO2/c1-3-12-8(2)4-9-5-10-11(16(17,18)19)6-15(21)22-14(10)7-13(9)20-12/h5-8,12,20H,3-4H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity at human androgen receptor transfected into COS cells.


Bioorg Med Chem Lett 9: 1003-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00118-3
BindingDB Entry DOI: 10.7270/Q2JS9PM8
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50076685
PNG
(7-Ethyl-6-methyl-4-trifluoromethyl-5,6,7,8-tetrahy...)
Show SMILES CCC1Nc2cc3oc(=O)cc(c3cc2CC1C)C(F)(F)F
Show InChI InChI=1S/C16H16F3NO2/c1-3-12-8(2)4-9-5-10-11(16(17,18)19)6-15(21)22-14(10)7-13(9)20-12/h5-8,12,20H,3-4H2,1-2H3
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n/an/a>10n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.


Bioorg Med Chem Lett 9: 1003-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00118-3
BindingDB Entry DOI: 10.7270/Q2JS9PM8
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50076685
PNG
(7-Ethyl-6-methyl-4-trifluoromethyl-5,6,7,8-tetrahy...)
Show SMILES CCC1Nc2cc3oc(=O)cc(c3cc2CC1C)C(F)(F)F
Show InChI InChI=1S/C16H16F3NO2/c1-3-12-8(2)4-9-5-10-11(16(17,18)19)6-15(21)22-14(10)7-13(9)20-12/h5-8,12,20H,3-4H2,1-2H3
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n/an/a 440n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro antagonistic activity against human progesterone receptor (hPR)


Bioorg Med Chem Lett 9: 1003-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00118-3
BindingDB Entry DOI: 10.7270/Q2JS9PM8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50076685
PNG
(7-Ethyl-6-methyl-4-trifluoromethyl-5,6,7,8-tetrahy...)
Show SMILES CCC1Nc2cc3oc(=O)cc(c3cc2CC1C)C(F)(F)F
Show InChI InChI=1S/C16H16F3NO2/c1-3-12-8(2)4-9-5-10-11(16(17,18)19)6-15(21)22-14(10)7-13(9)20-12/h5-8,12,20H,3-4H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cells


Bioorg Med Chem Lett 9: 1003-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00118-3
BindingDB Entry DOI: 10.7270/Q2JS9PM8
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50076685
PNG
(7-Ethyl-6-methyl-4-trifluoromethyl-5,6,7,8-tetrahy...)
Show SMILES CCC1Nc2cc3oc(=O)cc(c3cc2CC1C)C(F)(F)F
Show InChI InChI=1S/C16H16F3NO2/c1-3-12-8(2)4-9-5-10-11(16(17,18)19)6-15(21)22-14(10)7-13(9)20-12/h5-8,12,20H,3-4H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro antagonistic activity against human glucocorticoid receptor (hGR); not active


Bioorg Med Chem Lett 9: 1003-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00118-3
BindingDB Entry DOI: 10.7270/Q2JS9PM8
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50076685
PNG
(7-Ethyl-6-methyl-4-trifluoromethyl-5,6,7,8-tetrahy...)
Show SMILES CCC1Nc2cc3oc(=O)cc(c3cc2CC1C)C(F)(F)F
Show InChI InChI=1S/C16H16F3NO2/c1-3-12-8(2)4-9-5-10-11(16(17,18)19)6-15(21)22-14(10)7-13(9)20-12/h5-8,12,20H,3-4H2,1-2H3
PDB
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro antagonistic activity against human mineralocorticoid receptor (hMR); not active


Bioorg Med Chem Lett 9: 1003-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00118-3
BindingDB Entry DOI: 10.7270/Q2JS9PM8
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50076685
PNG
(7-Ethyl-6-methyl-4-trifluoromethyl-5,6,7,8-tetrahy...)
Show SMILES CCC1Nc2cc3oc(=O)cc(c3cc2CC1C)C(F)(F)F
Show InChI InChI=1S/C16H16F3NO2/c1-3-12-8(2)4-9-5-10-11(16(17,18)19)6-15(21)22-14(10)7-13(9)20-12/h5-8,12,20H,3-4H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 1n/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.


Bioorg Med Chem Lett 9: 1003-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00118-3
BindingDB Entry DOI: 10.7270/Q2JS9PM8
More data for this
Ligand-Target Pair