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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50035207   
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))
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
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
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
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098980
PNG
(4-[3-((E)-3-Iodo-allyl)-4,4-dimethyl-2,5-dioxo-imi...)
Show SMILES CC1(C)N(C\C=C\I)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H13F3IN3O2/c1-15(2)13(24)23(14(25)22(15)7-3-6-20)11-5-4-10(9-21)12(8-11)16(17,18)19/h3-6,8H,7H2,1-2H3/b6-3+
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13n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
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
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098987
PNG
(2-Trifluoromethyl-4-(3,4,4-trimethyl-2,5-dioxo-imi...)
Show SMILES CN1C(=O)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3O2/c1-13(2)11(21)20(12(22)19(13)3)9-5-4-8(7-18)10(6-9)14(15,16)17/h4-6H,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
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098988
PNG
(4-{3-[3-(4-Iodo-phenyl)-propyl]-4,4-dimethyl-2,5-d...)
Show SMILES CC1(C)N(CCCc2ccc(I)cc2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H19F3IN3O2/c1-21(2)19(30)29(17-10-7-15(13-27)18(12-17)22(23,24)25)20(31)28(21)11-3-4-14-5-8-16(26)9-6-14/h5-10,12H,3-4,11H2,1-2H3
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65n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098982
PNG
(4-[3-(2-Methoxy-ethyl)-4,4-dimethyl-2,5-dioxo-imid...)
Show SMILES COCCN1C(=O)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O3/c1-15(2)13(23)22(14(24)21(15)6-7-25-3)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8H,6-7H2,1-3H3
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120n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098981
PNG
(4-[3-(3-Iodo-benzyl)-4,4-dimethyl-2,5-dioxo-imidaz...)
Show SMILES CC1(C)N(Cc2cccc(I)c2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H15F3IN3O2/c1-19(2)17(28)27(15-7-6-13(10-25)16(9-15)20(21,22)23)18(29)26(19)11-12-4-3-5-14(24)8-12/h3-9H,11H2,1-2H3
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123n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098983
PNG
(4-[3-(2-Fluoro-ethyl)-4,4-dimethyl-2,5-dioxo-imida...)
Show SMILES CC1(C)N(CCF)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H13F4N3O2/c1-14(2)12(23)22(13(24)21(14)6-5-16)10-4-3-9(8-20)11(7-10)15(17,18)19/h3-4,7H,5-6H2,1-2H3
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141n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098985
PNG
(4-[3-(4-Iodo-benzyl)-4,4-dimethyl-2,5-dioxo-imidaz...)
Show SMILES CC1(C)N(Cc2ccc(I)cc2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H15F3IN3O2/c1-19(2)17(28)27(15-8-5-13(10-25)16(9-15)20(21,22)23)18(29)26(19)11-12-3-6-14(24)7-4-12/h3-9H,11H2,1-2H3
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150n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098979
PNG
(4-[3-(4-Fluoro-butyl)-4,4-dimethyl-2,5-dioxo-imida...)
Show SMILES CC1(C)N(CCCCF)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-16(2)14(25)24(15(26)23(16)8-4-3-7-18)12-6-5-11(10-22)13(9-12)17(19,20)21/h5-6,9H,3-4,7-8H2,1-2H3
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213n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098978
PNG
(4-[3-(3-Fluoro-propyl)-4,4-dimethyl-2,5-dioxo-imid...)
Show SMILES CC1(C)N(CCCF)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H15F4N3O2/c1-15(2)13(24)23(14(25)22(15)7-3-6-17)11-5-4-10(9-21)12(8-11)16(18,19)20/h4-5,8H,3,6-7H2,1-2H3
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321n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098986
PNG
(4-{3-[3-(3-Iodo-phenyl)-propyl]-4,4-dimethyl-2,5-d...)
Show SMILES CC1(C)N(CCCc2cccc(I)c2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H19F3IN3O2/c1-21(2)19(30)29(17-9-8-15(13-27)18(12-17)22(23,24)25)20(31)28(21)10-4-6-14-5-3-7-16(26)11-14/h3,5,7-9,11-12H,4,6,10H2,1-2H3
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360n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098984
PNG
(4-{3-[2-(4-Iodo-phenyl)-ethyl]-4,4-dimethyl-2,5-di...)
Show SMILES CC1(C)N(CCc2ccc(I)cc2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H17F3IN3O2/c1-20(2)18(29)28(16-8-5-14(12-26)17(11-16)21(22,23)24)19(30)27(20)10-9-13-3-6-15(25)7-4-13/h3-8,11H,9-10H2,1-2H3
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415n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50098977
PNG
(4-{3-[2-(3-Iodo-phenyl)-ethyl]-4,4-dimethyl-2,5-di...)
Show SMILES CC1(C)N(CCc2cccc(I)c2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H17F3IN3O2/c1-20(2)18(29)28(16-7-6-14(12-26)17(11-16)21(22,23)24)19(30)27(20)9-8-13-4-3-5-15(25)10-13/h3-7,10-11H,8-9H2,1-2H3
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809n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand


Bioorg Med Chem Lett 11: 1045-7 (2001)


BindingDB Entry DOI: 10.7270/Q2SF2WQ5
More data for this
Ligand-Target Pair