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Compile Data Set for Download or QSAR

Found 16 hits of ec50 data for polymerid = 5978   
Target
(Institution)
LigandTarget
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 C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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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n/an/an/an/a 0.970n/an/an/an/a



Kaken Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at rat androgen receptor


Bioorg Med Chem Lett 21: 6310-3 (2011)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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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0.280 -50.7n/an/a 1n/an/a7.44



University of Tennessee at Memphis



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 (...


Biochem Biophys Res Commun 244: 1-4 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50338693
PNG
(2-methyl-2-((3aR,4S,9bS)-8-nitro-3a,4,5,9b-tetrahy...)
Show SMILES CC(C)(CO)[C@H]1Nc2ccc(cc2[C@H]2C=CC[C@@H]12)[N+]([O-])=O
Show InChI InChI=1S/C16H20N2O3/c1-16(2,9-19)15-12-5-3-4-11(12)13-8-10(18(20)21)6-7-14(13)17-15/h3-4,6-8,11-12,15,17,19H,5,9H2,1-2H3/t11-,12+,15-/m0/s1
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n/an/an/an/a 2.30n/an/an/an/a



Kaken Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at rat androgen receptor


Bioorg Med Chem Lett 21: 6310-3 (2011)

Checked by Author
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50355936
PNG
(CHEMBL1910411)
Show SMILES CN(C)[C@H]1C[C@H](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/t13-,14-/m0/s1
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n/an/an/an/a 13n/an/an/an/a



Kaken Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at rat androgen receptor


Bioorg Med Chem Lett 21: 6310-3 (2011)

Checked by Author
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50355950
PNG
(CHEMBL1910419)
Show SMILES CC(C)(CO)[C@@H]1C[C@H](Sc2ccccc2)c2cc(ccc2N1)[N+]([O-])=O
Show InChI InChI=1S/C19H22N2O3S/c1-19(2,12-22)18-11-17(25-14-6-4-3-5-7-14)15-10-13(21(23)24)8-9-16(15)20-18/h3-10,17-18,20,22H,11-12H2,1-2H3/t17-,18-/m0/s1
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n/an/an/an/a 46n/an/an/an/a



Kaken Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at rat androgen receptor


Bioorg Med Chem Lett 21: 6310-3 (2011)

Checked by Author
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50355949
PNG
(CHEMBL1910418)
Show SMILES CCS[C@H]1C[C@H](Nc2ccc(cc12)[N+]([O-])=O)C(C)(C)CO
Show InChI InChI=1S/C15H22N2O3S/c1-4-21-13-8-14(15(2,3)9-18)16-12-6-5-10(17(19)20)7-11(12)13/h5-7,13-14,16,18H,4,8-9H2,1-3H3/t13-,14-/m0/s1
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n/an/an/an/a 75n/an/an/an/a



Kaken Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at rat androgen receptor


Bioorg Med Chem Lett 21: 6310-3 (2011)

Checked by Author
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50355937
PNG
(CHEMBL1910406)
Show SMILES CC(C)(CO)[C@H]1Nc2ccc(cc2[C@H]2OCCC[C@@H]12)[N+]([O-])=O
Show InChI InChI=1S/C16H22N2O4/c1-16(2,9-19)15-11-4-3-7-22-14(11)12-8-10(18(20)21)5-6-13(12)17-15/h5-6,8,11,14-15,17,19H,3-4,7,9H2,1-2H3/t11-,14+,15+/m1/s1
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n/an/an/an/a 95n/an/an/an/a



Kaken Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at rat androgen receptor


Bioorg Med Chem Lett 21: 6310-3 (2011)

Checked by Author
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
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
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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1.65 -46.6n/an/a 100n/an/a7.44



University of Tennessee at Memphis



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 (...


Biochem Biophys Res Commun 244: 1-4 (1998)

More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50355938
PNG
(CHEMBL1909642)
Show SMILES CC(C)(CO)[C@H]1Nc2ccc(cc2[C@H]2OCC[C@@H]12)[N+]([O-])=O
Show InChI InChI=1S/C15H20N2O4/c1-15(2,8-18)14-10-5-6-21-13(10)11-7-9(17(19)20)3-4-12(11)16-14/h3-4,7,10,13-14,16,18H,5-6,8H2,1-2H3/t10-,13+,14+/m1/s1
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n/an/an/an/a 190n/an/an/an/a



Kaken Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at rat androgen receptor


Bioorg Med Chem Lett 21: 6310-3 (2011)

Checked by Author
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
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
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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0.300 -50.5n/an/a 500n/an/a7.44



University of Tennessee at Memphis



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 (...


Biochem Biophys Res Commun 244: 1-4 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18701
PNG
((2R)-2-hydroxy-3-iodo-2-methyl-N-[4-nitro-3-(trifl...)
Show SMILES C[C@](O)(CI)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H10F3IN2O4/c1-10(19,5-15)9(18)16-6-2-3-8(17(20)21)7(4-6)11(12,13)14/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.860 -48.1n/an/a 500n/an/a7.44



University of Tennessee at Memphis



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 (...


Biochem Biophys Res Commun 244: 1-4 (1998)

More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18700
PNG
((2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydro...)
Show SMILES C[C@](O)(CI)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C12H10F3IN2O2/c1-11(20,6-16)10(19)18-8-3-2-7(5-17)9(4-8)12(13,14)15/h2-4,20H,6H2,1H3,(H,18,19)/t11-/m0/s1
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2.79 -45.4n/an/a 500n/an/a7.44



University of Tennessee at Memphis



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 (...


Biochem Biophys Res Commun 244: 1-4 (1998)

More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18698
PNG
((2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C12H10BrF3N2O2/c1-11(20,6-13)10(19)18-8-3-2-7(5-17)9(4-8)12(14,15)16/h2-4,20H,6H2,1H3,(H,18,19)/t11-/m0/s1
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7.98 -43.0n/an/a 500n/an/a7.44



University of Tennessee at Memphis



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 (...


Biochem Biophys Res Commun 244: 1-4 (1998)

More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50355942
PNG
(CHEMBL1910410)
Show SMILES CCCN(CCC)[C@H]1C[C@H](Nc2ccc(cc12)[N+]([O-])=O)C(C)(C)CO
Show InChI InChI=1S/C19H31N3O3/c1-5-9-21(10-6-2)17-12-18(19(3,4)13-23)20-16-8-7-14(22(24)25)11-15(16)17/h7-8,11,17-18,20,23H,5-6,9-10,12-13H2,1-4H3/t17-,18-/m0/s1
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n/an/an/an/a 810n/an/an/an/a



Kaken Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at rat androgen receptor


Bioorg Med Chem Lett 21: 6310-3 (2011)

Checked by Author
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
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/a 1.00E+3n/an/a7.44



University of Tennessee at Memphis



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 (...


Biochem Biophys Res Commun 244: 1-4 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50355940
PNG
(CHEMBL1910408)
Show SMILES CCO[C@H]1C[C@H](Nc2ccc(cc12)[N+]([O-])=O)C(C)(C)CO
Show InChI InChI=1S/C15H22N2O4/c1-4-21-13-8-14(15(2,3)9-18)16-12-6-5-10(17(19)20)7-11(12)13/h5-7,13-14,16,18H,4,8-9H2,1-3H3/t13-,14-/m0/s1
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n/an/an/an/a 1.20E+3n/an/an/an/a



Kaken Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at rat androgen receptor


Bioorg Med Chem Lett 21: 6310-3 (2011)

Checked by Author
More data for this
Ligand-Target Pair