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Compile Data Set for Download or QSAR

Found 30 hits with Last Name = 'bohl' and Initial = 'ce'   
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))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r|
Show InChI InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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0.270 -50.8n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM18699
PNG
((2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trif...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM50215713
PNG
(2-Chloro-4-((3aS,4R)-4-hydroxy-1,1,3-trioxo-tetrah...)
Show SMILES Cc1c(Cl)c(ccc1N1C(=O)[C@@H]2[C@H](O)CCN2S1(=O)=O)C#N |r|
Show InChI InChI=1S/C13H12ClN3O4S/c1-7-9(3-2-8(6-15)11(7)14)17-13(19)12-10(18)4-5-16(12)22(17,20)21/h2-3,10,12,18H,4-5H2,1H3/t10-,12+/m1/s1
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0.450n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26260
PNG
((2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2...)
Show SMILES C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc1ccc(C#N)c(I)c1 |r|
Show InChI InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1
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0.540 -49.2n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM18177
PNG
(4-[(1S,7S,7aR)-1-ethyl-7-hydroxy-3-oxo-hexahydro-1...)
Show SMILES [H][C@@]12[C@@H](O)CCN1C(=O)N([C@H]2CC)c1ccc(C#N)c(Cl)c1C |r|
Show InChI InChI=1S/C16H18ClN3O2/c1-3-11-15-13(21)6-7-19(15)16(22)20(11)12-5-4-10(8-18)14(17)9(12)2/h4-5,11,13,15,21H,3,6-7H2,1-2H3/t11-,13-,15+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50258751
PNG
((R)-2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)-1,1,...)
Show SMILES O[C@](C=C)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C11H7Cl2F3N2O/c1-2-10(19,11(14,15)16)9-17-7-3-5(12)6(13)4-8(7)18-9/h2-4,19H,1H2,(H,17,18)/t10-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26262
PNG
((2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromet...)
Show SMILES C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1
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1.40 -47.0n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM18522
PNG
(6-(1-Pyrrolidine)quinolin-2(1H)-one, 6a | 6-[(2R,5...)
Show SMILES C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F |r|
Show InChI InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)/t8-,13-,15-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM18524
PNG
(6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromet...)
Show SMILES FC(F)(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F
Show InChI InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)
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1.5n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM18685
PNG
((2R)-3-{[4-(2-chloroacetamido)phenyl]sulfanyl}-N-[...)
Show SMILES C[C@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C20H17ClF3N3O3S/c1-19(30,11-31-15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
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1.65n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26261
PNG
((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...)
Show SMILES C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
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1.70 -46.5n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM26261
PNG
((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...)
Show SMILES C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM18173
PNG
(4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrro...)
Show SMILES Cc1c(Cl)c(ccc1-n1c(O)c2[C@H](O)CCn2c1=O)C#N |r,wU:12.13,(.01,.36,;.81,1.67,;2.35,1.63,;3.09,.28,;3.16,2.94,;2.42,4.3,;.88,4.34,;.08,3.02,;-1.46,3.02,;-1.94,4.49,;-1.03,5.73,;-3.48,4.49,;-4.72,5.39,;-4.72,6.93,;-5.97,4.49,;-5.5,3.02,;-3.95,3.02,;-2.71,2.12,;-2.71,.58,;4.7,2.9,;6.24,2.9,)|
Show InChI InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26259
PNG
((2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydro...)
Show SMILES C[C@](O)(COc1ccc(cc1)[N+]([O-])=O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C18H14F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,26H,10H2,1H3,(H,23,25)/t17-/m0/s1
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2.5 -45.6n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM18665
PNG
((2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[...)
Show SMILES CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
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4n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18665
PNG
((2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[...)
Show SMILES CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
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4 -44.6n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM50258791
PNG
(4-(3-exo-Hydroxy-8-azabicyclo[3.2.1]oct-8-yl)napht...)
Show SMILES OC1CC2CCC(C1)N2c1ccc(C#N)c2ccccc12 |TLB:0:1:8:4.5,9:8:7.1.2:4.5|
Show InChI InChI=1S/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2
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5n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18663
PNG
((2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-n...)
Show SMILES C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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6.10 -43.6n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM18663
PNG
((2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-n...)
Show SMILES C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM18216
PNG
((2R)-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluor...)
Show SMILES C[C@@H]1COc2cc3[nH]c(=O)cc(c3cc2N1CC(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C15H12F6N2O2/c1-7-5-25-12-4-10-8(2-11(12)23(7)6-14(16,17)18)9(15(19,20)21)3-13(24)22-10/h2-4,7H,5-6H2,1H3,(H,22,24)/t7-/m1/s1
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7.10n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18678
PNG
((2R)-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 |r|
Show InChI InChI=1S/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-/m0/s1
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11 -42.2n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.002
BindingDB Entry DOI: 10.7270/Q2W0948B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM50258752
PNG
(2-(4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroqui...)
Show SMILES CN(C)C1CC(Nc2ccc(cc12)[N+]([O-])=O)C(C)(C)CO
Show InChI InChI=1S/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3
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14.9n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50241192
PNG
((S)-3-methyl-5-trifluoromethyl-3,4-dihydro-2H-pyra...)
Show SMILES C[C@]1(CC(N=N1)C(F)(F)F)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r,c:4|
Show InChI InChI=1S/C14H10F6N4O/c1-12(5-10(23-24-12)14(18,19)20)11(25)22-8-3-2-7(6-21)9(4-8)13(15,16)17/h2-4,10H,5H2,1H3,(H,22,25)/t10?,12-/m0/s1
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630n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50345228
PNG
((R)-3-(2-benzylphenylsulfonyl)-N-(4-cyano-3-(trifl...)
Show SMILES C[C@](O)(CS(=O)(=O)c1ccccc1Cc1ccccc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C25H21F3N2O4S/c1-24(32,23(31)30-20-12-11-19(15-29)21(14-20)25(26,27)28)16-35(33,34)22-10-6-5-9-18(22)13-17-7-3-2-4-8-17/h2-12,14,32H,13,16H2,1H3,(H,30,31)/t24-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity to wild type androgen receptor by competitive binding assay


J Med Chem 54: 3973-6 (2011)


Article DOI: 10.1021/jm2000097
BindingDB Entry DOI: 10.7270/Q23F4PZC
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50345229
PNG
((R)-3-(biphenyl-2-ylsulfonyl)-N-(4-cyano-3-(triflu...)
Show SMILES C[C@](O)(CS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C24H19F3N2O4S/c1-23(31,22(30)29-18-12-11-17(14-28)20(13-18)24(25,26)27)15-34(32,33)21-10-6-5-9-19(21)16-7-3-2-4-8-16/h2-13,31H,15H2,1H3,(H,29,30)/t23-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity to wild type androgen receptor by competitive binding assay


J Med Chem 54: 3973-6 (2011)


Article DOI: 10.1021/jm2000097
BindingDB Entry DOI: 10.7270/Q23F4PZC
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50345227
PNG
((R)-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-hydrox...)
Show SMILES C[C@](O)(CS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C22H17F3N2O4S/c1-21(29,13-32(30,31)19-8-4-6-14-5-2-3-7-17(14)19)20(28)27-16-10-9-15(12-26)18(11-16)22(23,24)25/h2-11,29H,13H2,1H3,(H,27,28)/t21-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Binding affinity to wild type androgen receptor by competitive binding assay


J Med Chem 54: 3973-6 (2011)


Article DOI: 10.1021/jm2000097
BindingDB Entry DOI: 10.7270/Q23F4PZC
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50345228
PNG
((R)-3-(2-benzylphenylsulfonyl)-N-(4-cyano-3-(trifl...)
Show SMILES C[C@](O)(CS(=O)(=O)c1ccccc1Cc1ccccc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C25H21F3N2O4S/c1-24(32,23(31)30-20-12-11-19(15-29)21(14-20)25(26,27)28)16-35(33,34)22-10-6-5-9-18(22)13-17-7-3-2-4-8-17/h2-12,14,32H,13,16H2,1H3,(H,30,31)/t24-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Antagonist activity at wild type androgen receptor expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced ...


J Med Chem 54: 3973-6 (2011)


Article DOI: 10.1021/jm2000097
BindingDB Entry DOI: 10.7270/Q23F4PZC
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50345227
PNG
((R)-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-hydrox...)
Show SMILES C[C@](O)(CS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C22H17F3N2O4S/c1-21(29,13-32(30,31)19-8-4-6-14-5-2-3-7-17(14)19)20(28)27-16-10-9-15(12-26)18(11-16)22(23,24)25/h2-11,29H,13H2,1H3,(H,27,28)/t21-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Antagonist activity at wild type androgen receptor expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced ...


J Med Chem 54: 3973-6 (2011)


Article DOI: 10.1021/jm2000097
BindingDB Entry DOI: 10.7270/Q23F4PZC
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50345229
PNG
((R)-3-(biphenyl-2-ylsulfonyl)-N-(4-cyano-3-(triflu...)
Show SMILES C[C@](O)(CS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C24H19F3N2O4S/c1-23(31,22(30)29-18-12-11-17(14-28)20(13-18)24(25,26)27)15-34(32,33)21-10-6-5-9-19(21)16-7-3-2-4-8-16/h2-13,31H,15H2,1H3,(H,29,30)/t23-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



The University of Tennessee

Curated by ChEMBL


Assay Description
Antagonist activity at wild type androgen receptor expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced ...


J Med Chem 54: 3973-6 (2011)


Article DOI: 10.1021/jm2000097
BindingDB Entry DOI: 10.7270/Q23F4PZC
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM18190
PNG
(6-ethyl-4-(trifluoromethyl)-1H,2H,6H,7H,8H,9H-pyri...)
Show SMILES CCC1CCNc2cc3[nH]c(=O)cc(c3cc12)C(F)(F)F
Show InChI InChI=1S/C15H15F3N2O/c1-2-8-3-4-19-12-7-13-10(5-9(8)12)11(15(16,17)18)6-14(21)20-13/h5-8,19H,2-4H2,1H3,(H,20,21)
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n/an/an/an/a 3n/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin) assessed as receptor transactivation by reporter gene assay


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair