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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Androgen receptor' and Ligand = 'BDBM50094975'   
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))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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35n/an/an/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor (unknown origin)


Eur J Med Chem 99: 51-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.039
BindingDB Entry DOI: 10.7270/Q2NP265W
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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93n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of androgen receptor (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112667
BindingDB Entry DOI: 10.7270/Q2HD80BX
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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1.45E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting a...


J Med Chem 62: 491-511 (2019)


Article DOI: 10.1021/acs.jmedchem.8b00973
BindingDB Entry DOI: 10.7270/Q2GF0XZ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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1.45E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00943
BindingDB Entry DOI: 10.7270/Q2DV1PHB
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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1.45E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting a...


J Med Chem 62: 491-511 (2019)


Article DOI: 10.1021/acs.jmedchem.8b00973
BindingDB Entry DOI: 10.7270/Q2GF0XZ5
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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n/an/a 15n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-R1881 from AR in human LNCaP cells preincubated for 30 mins followed by [3H]-R1881 addition measured after 30 mins by microbeta ...


Bioorg Med Chem Lett 27: 2803-2806 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.071
BindingDB Entry DOI: 10.7270/Q2NZ8B1S
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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n/an/a 16n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hr...


J Med Chem 62: 491-511 (2019)


Article DOI: 10.1021/acs.jmedchem.8b00973
BindingDB Entry DOI: 10.7270/Q2GF0XZ5
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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n/an/a 16n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-R1881 from AR in human LNCaP cells preincubated for 30 mins followed by [3H]-R1881 addition measured after 30 mins by microbeta ...


Bioorg Med Chem Lett 27: 2803-2806 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.071
BindingDB Entry DOI: 10.7270/Q2NZ8B1S
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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n/an/a 16n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hr...


J Med Chem 62: 491-511 (2019)


Article DOI: 10.1021/acs.jmedchem.8b00973
BindingDB Entry DOI: 10.7270/Q2GF0XZ5
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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n/an/a 160n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00943
BindingDB Entry DOI: 10.7270/Q2DV1PHB
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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n/an/a 200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of androgen receptor (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112667
BindingDB Entry DOI: 10.7270/Q2HD80BX
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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US Patent
n/an/a 3.11E+3n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Briefly, the AR LBD is expressed as a fusion with the Gal4 transcription factor, which binds to the Gal4 reporter DNA. Upon activation with agonist h...


US Patent US10053433 (2018)


BindingDB Entry DOI: 10.7270/Q2R78H77
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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US Patent
n/an/a 3.28E+3n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
Briefly, the AR LBD is expressed as a fusion with the Gal4 transcription factor, which binds to the Gal4 reporter DNA. Upon activation with agonist h...


US Patent US10053433 (2018)


BindingDB Entry DOI: 10.7270/Q2R78H77
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50094975
PNG
(956104-40-8 | ARN-509 | JNJ-56021927 | US10053433,...)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C11CCC1)c1cnc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
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n/an/a 1.95E+4n/an/an/an/a7.5n/a



The Regents of the University of California

US Patent


Assay Description
An AR-response element is contained within the mmTV sequence and drives the expression of luciferase. The effect of antiandrogens (competitive antago...


US Patent US10053433 (2018)


BindingDB Entry DOI: 10.7270/Q2R78H77
More data for this
Ligand-Target Pair