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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Androgen Receptor' and Ligand = 'BDBM18692'   
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))
BDBM18692
PNG
((2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-f...)
Show SMILES C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/s2
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Article
PubMed
n/an/a 270n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of androgen receptor in human LNCAP cells after 1 day by luciferase reporter gene assay


Bioorg Med Chem Lett 23: 3887-90 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.065
BindingDB Entry DOI: 10.7270/Q26Q1ZMR
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18692
PNG
((2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-f...)
Show SMILES C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/s2
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Article
PubMed
n/an/a 300n/an/an/an/an/an/a



Universität Leipzig

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human CV1 cells assessed as inhibition of receptor-mediated transactivation by MMTV-lucif...


Bioorg Med Chem 18: 6960-9 (2010)


Article DOI: 10.1016/j.bmc.2010.08.029
BindingDB Entry DOI: 10.7270/Q2WW7HW5
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18692
PNG
((2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-f...)
Show SMILES C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/s2
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Article
PubMed
n/an/an/an/a 1.40E+3n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from AR in human LNCaP cells after 2 hrs by scintillation counting analysis


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18692
PNG
((2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-f...)
Show SMILES C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/s2
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Article
PubMed
n/an/an/an/a 31n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from AR in human MDA-MB-453 cells


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair