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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50037358   
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


(Rattus norvegicus (Rat))
BDBM50091401
PNG
(4-[3-(4-Hydroxy-butyl)-4,4-dimethyl-5-oxo-2-thioxo...)
Show SMILES CC1(C)N(CCCCO)C(=S)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C16H18IN3O2S/c1-16(2)14(22)20(15(23)19(16)7-3-4-8-21)12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
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0.710n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26258
PNG
((1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-9,14,15-trim...)
Show SMILES [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H] |c:20|
Show InChI InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
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0.75n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153639
PNG
(4-[3-(4-Hydroxy-butyl)-4,4-dimethyl-2,5-dioxo-imid...)
Show SMILES CC1(C)N(CCCCO)C(=O)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C16H18IN3O3/c1-16(2)14(22)20(15(23)19(16)7-3-4-8-21)12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
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2n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50091400
PNG
(4-(3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoi...)
Show SMILES CC1(C)N(CCCCO)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O2S/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
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2.23n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153643
PNG
(2-Iodo-4-(3,4,4-trimethyl-5-oxo-2-thioxo-imidazoli...)
Show SMILES CN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C13H12IN3OS/c1-13(2)11(18)17(12(19)16(13)3)9-5-4-8(7-15)10(14)6-9/h4-6H,1-3H3
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2.5n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153641
PNG
(2-Iodo-4-(3,4,4-trimethyl-2,5-dioxo-imidazolidin-1...)
Show SMILES CN1C(=O)N(C(=O)C1(C)C)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C13H12IN3O2/c1-13(2)11(18)17(12(19)16(13)3)9-5-4-8(7-15)10(14)6-9/h4-6H,1-3H3
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11n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153644
PNG
(4-(3-Cyanomethyl-4,4-dimethyl-2,5-dioxo-imidazolid...)
Show SMILES CC1(C)N(CC#N)C(=O)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C14H11IN4O2/c1-14(2)12(20)19(13(21)18(14)6-5-16)10-4-3-9(8-17)11(15)7-10/h3-4,7H,6H2,1-2H3
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20n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM25428
PNG
(4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidaz...)
Show SMILES CC1(C)N(CCCCO)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
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26n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153640
PNG
(2-Iodo-4-[3-(2-methoxy-ethyl)-4,4-dimethyl-5-oxo-2...)
Show SMILES COCCN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C15H16IN3O2S/c1-15(2)13(20)19(14(22)18(15)6-7-21-3)11-5-4-10(9-17)12(16)8-11/h4-5,8H,6-7H2,1-3H3
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37n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153637
PNG
(4-(3-Allyl-4,4-dimethyl-2,5-dioxo-imidazolidin-1-y...)
Show SMILES CC1(C)N(CC=C)C(=O)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C15H14IN3O2/c1-4-7-18-14(21)19(13(20)15(18,2)3)11-6-5-10(9-17)12(16)8-11/h4-6,8H,1,7H2,2-3H3
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59n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153635
PNG
(4-(3-Butyl-4,4-dimethyl-2,5-dioxo-imidazolidin-1-y...)
Show SMILES CCCCN1C(=O)N(C(=O)C1(C)C)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C16H18IN3O2/c1-4-5-8-19-15(22)20(14(21)16(19,2)3)12-7-6-11(10-18)13(17)9-12/h6-7,9H,4-5,8H2,1-3H3
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77n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153634
PNG
(4-(3-Butyl-4,4-dimethyl-5-oxo-2-thioxo-imidazolidi...)
Show SMILES CCCCN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C16H18IN3OS/c1-4-5-8-19-15(22)20(14(21)16(19,2)3)12-7-6-11(10-18)13(17)9-12/h6-7,9H,4-5,8H2,1-3H3
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117n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153638
PNG
(4-(3-Benzyl-4,4-dimethyl-5-oxo-2-thioxo-imidazolid...)
Show SMILES CC1(C)N(Cc2ccccc2)C(=S)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C19H16IN3OS/c1-19(2)17(24)23(15-9-8-14(11-21)16(20)10-15)18(25)22(19)12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3
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219n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153642
PNG
(4-(4,4-Dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-iod...)
Show SMILES CC1(C)NC(=O)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C12H10IN3O2/c1-12(2)10(17)16(11(18)15-12)8-4-3-7(6-14)9(13)5-8/h3-5H,1-2H3,(H,15,18)
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400n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50153636
PNG
(4-[4,4-Dimethyl-2,5-dioxo-3-(3-phenyl-propyl)-imid...)
Show SMILES CC1(C)N(CCCc2ccccc2)C(=O)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C21H20IN3O2/c1-21(2)19(26)25(17-11-10-16(14-23)18(22)13-17)20(27)24(21)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
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639n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of rat prostate cytosolic androgen receptor


Bioorg Med Chem Lett 14: 5285-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.031
BindingDB Entry DOI: 10.7270/Q29K4BZG
More data for this
Ligand-Target Pair