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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50016554   
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))
BDBM50170576
PNG
(1-(4-{1-[4-(2,3-Dihydroxy-propylamino)-3-methyl-ph...)
Show SMILES CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H41NO4/c1-8-28(9-2,21-10-12-24(19(3)14-21)29-16-23(31)17-30)22-11-13-25(20(4)15-22)33-18-26(32)27(5,6)7/h10-15,23,29-31H,8-9,16-18H2,1-7H3
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1.17E+3n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor by incubation with GST-hARLBD and [3H]-testosterone


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50170573
PNG
(3-(4-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)...)
Show SMILES CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H43NO4/c1-8-28(9-2,21-10-12-24(19(3)14-21)29-16-23(31)17-30)22-11-13-25(20(4)15-22)33-18-26(32)27(5,6)7/h10-15,23,26,29-32H,8-9,16-18H2,1-7H3
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1.51E+3n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor by incubation with GST-hARLBD and [3H]-testosterone


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50170578
PNG
(1-(4-{1-Ethyl-1-[4-(3-hydroxy-3-methyl-butylamino)...)
Show SMILES CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C30H45NO3/c1-10-30(11-2,23-12-14-25(21(3)18-23)31-17-16-29(8,9)33)24-13-15-26(22(4)19-24)34-20-27(32)28(5,6)7/h12-15,18-19,31,33H,10-11,16-17,20H2,1-9H3
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2.90E+3n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor by incubation with GST-hARLBD and [3H]-testosterone


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50170582
PNG
(4-(4-{1-Ethyl-1-[4-(3-hydroxy-3-methyl-butylamino)...)
Show SMILES CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(NCCC(C)(C)O)c(C)c1
Show InChI InChI=1S/C29H46N2O2/c1-9-29(10-2,23-11-13-25(21(3)19-23)30-17-15-27(5,6)32)24-12-14-26(22(4)20-24)31-18-16-28(7,8)33/h11-14,19-20,30-33H,9-10,15-18H2,1-8H3
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3.38E+3n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor by incubation with GST-hARLBD and [3H]-testosterone


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Mus musculus)
BDBM50170576
PNG
(1-(4-{1-[4-(2,3-Dihydroxy-propylamino)-3-methyl-ph...)
Show SMILES CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H41NO4/c1-8-28(9-2,21-10-12-24(19(3)14-21)29-16-23(31)17-30)22-11-13-25(20(4)15-22)33-18-26(32)27(5,6)7/h10-15,23,29-31H,8-9,16-18H2,1-7H3
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n/an/a 7.60n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Mus musculus)
BDBM50170573
PNG
(3-(4-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)...)
Show SMILES CCC(CC)(c1ccc(NCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H43NO4/c1-8-28(9-2,21-10-12-24(19(3)14-21)29-16-23(31)17-30)22-11-13-25(20(4)15-22)33-18-26(32)27(5,6)7/h10-15,23,26,29-32H,8-9,16-18H2,1-7H3
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n/an/a 9n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Mus musculus)
BDBM50329704
PNG
((R)-3-(4-(3-(4-((R)-2-hydroxy-3,3-dimethylbutoxy)-...)
Show SMILES CCC(CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26+/m1/s1
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n/an/a 19n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Mus musculus)
BDBM50170578
PNG
(1-(4-{1-Ethyl-1-[4-(3-hydroxy-3-methyl-butylamino)...)
Show SMILES CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C30H45NO3/c1-10-30(11-2,23-12-14-25(21(3)18-23)31-17-16-29(8,9)33)24-13-15-26(22(4)19-24)34-20-27(32)28(5,6)7/h12-15,18-19,31,33H,10-11,16-17,20H2,1-9H3
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n/an/a 820n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Mus musculus)
BDBM50410422
PNG
(CHEMBL199131)
Show SMILES CCC(CC)(c1ccc(NCC(O)C(C)(C)C)c(C)c1)c1ccc(NCC(O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C31H50N2O2/c1-11-31(12-2,23-13-15-25(21(3)17-23)32-19-27(34)29(5,6)7)24-14-16-26(22(4)18-24)33-20-28(35)30(8,9)10/h13-18,27-28,32-35H,11-12,19-20H2,1-10H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Mus musculus)
BDBM50410421
PNG
(CHEMBL199122)
Show SMILES CCC(CC)(c1ccc(NCC(=O)C(C)(C)C)c(C)c1)c1ccc(NCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C31H46N2O2/c1-11-31(12-2,23-13-15-25(21(3)17-23)32-19-27(34)29(5,6)7)24-14-16-26(22(4)18-24)33-20-28(35)30(8,9)10/h13-18,32-33H,11-12,19-20H2,1-10H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Mus musculus)
BDBM50410423
PNG
(CHEMBL198213)
Show SMILES CCC(CC)(c1ccc(NCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C31H45NO3/c1-11-31(12-2,23-13-15-25(21(3)17-23)32-19-27(33)29(5,6)7)24-14-16-26(22(4)18-24)35-20-28(34)30(8,9)10/h13-18,32H,11-12,19-20H2,1-10H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Mus musculus)
BDBM36720
PNG
(LG190155)
Show SMILES CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C31H44O4/c1-11-31(12-2,23-13-15-25(21(3)17-23)34-19-27(32)29(5,6)7)24-14-16-26(22(4)18-24)35-20-28(33)30(8,9)10/h13-18H,11-12,19-20H2,1-10H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Mus musculus)
BDBM50410420
PNG
(CHEMBL198651)
Show SMILES CCC(CC)(c1ccc(O)c(C)c1)c1ccc(NCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C25H35NO2/c1-8-25(9-2,20-11-13-22(27)18(4)15-20)19-10-12-21(17(3)14-19)26-16-23(28)24(5,6)7/h10-15,26-27H,8-9,16H2,1-7H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair
Androgen receptor


(Mus musculus)
BDBM50170582
PNG
(4-(4-{1-Ethyl-1-[4-(3-hydroxy-3-methyl-butylamino)...)
Show SMILES CCC(CC)(c1ccc(NCCC(C)(C)O)c(C)c1)c1ccc(NCCC(C)(C)O)c(C)c1
Show InChI InChI=1S/C29H46N2O2/c1-9-29(10-2,23-11-13-25(21(3)19-23)30-17-15-27(5,6)32)24-12-14-26(22(4)20-24)31-18-16-28(7,8)33/h11-14,19-20,30-33H,9-10,15-18H2,1-8H3
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n/an/a 6.80E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation


Bioorg Med Chem Lett 15: 4327-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.044
BindingDB Entry DOI: 10.7270/Q2SX6CS6
More data for this
Ligand-Target Pair