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Compile Data Set for Download or QSAR

Found 279 hits with Last Name = 'pocalyko' and Initial = 'd'   
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))		BDBM25430
PNG
(4-(2-hydroxyphenyl)-2-(trifluoromethyl)benzonitril...)
Show SMILES Oc1ccccc1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H8F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h1-7,19H
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n/an/a 0.0200n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay

Bioorg Med Chem Lett 17: 5529-32 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.034
BindingDB Entry DOI: 10.7270/Q2CR5T3S
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50220643
PNG
(6-((cyclopropylmethyl)(propyl)amino)-4-(trifluorom...)
Show SMILES CCCN(CC1CC1)c1cc(c(cn1)C#N)C(F)(F)F
Show InChI InChI=1S/C14H16F3N3/c1-2-5-20(9-10-3-4-10)13-6-12(14(15,16)17)11(7-18)8-19-13/h6,8,10H,2-5,9H2,1H3
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells

Bioorg Med Chem Lett 17: 5693-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.059
BindingDB Entry DOI: 10.7270/Q2GH9HPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50220383
PNG
(4'-methoxy-3-trifluoromethyl-biphenyl-4-carbonitri...)
Show SMILES COc1ccc(cc1)-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H10F3NO/c1-20-13-6-4-10(5-7-13)11-2-3-12(9-19)14(8-11)15(16,17)18/h2-8H,1H3
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay

Bioorg Med Chem Lett 17: 5529-32 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.034
BindingDB Entry DOI: 10.7270/Q2CR5T3S
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50220379
PNG
(3,2'-bis-trifluoromethyl-biphenyl-4-carbonitrile |...)
Show SMILES FC(F)(F)c1cc(ccc1C#N)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C15H7F6N/c16-14(17,18)12-4-2-1-3-11(12)9-5-6-10(8-22)13(7-9)15(19,20)21/h1-7H
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n/an/a>1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay

Bioorg Med Chem Lett 17: 5529-32 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.034
BindingDB Entry DOI: 10.7270/Q2CR5T3S
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50382322
PNG
(CHEMBL2024689)
Show SMILES CCc1cc(-c2ccc3ncn(C)c(=O)c3c2)n(n1)-c1cccc(C)n1
Show InChI InChI=1S/C20H19N5O/c1-4-15-11-18(25(23-15)19-7-5-6-13(2)22-19)14-8-9-17-16(10-14)20(26)24(3)12-21-17/h5-12H,4H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5

Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50382321
PNG
(CHEMBL2024688)
Show SMILES Cc1cnn(c1-c1ccc2nc[nH]c(=O)c2c1)-c1cccc(C)n1
Show InChI InChI=1S/C18H15N5O/c1-11-9-21-23(16-5-3-4-12(2)22-16)17(11)13-6-7-15-14(8-13)18(24)20-10-19-15/h3-10H,1-2H3,(H,19,20,24)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5

Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50382324
PNG
(CHEMBL2024691)
Show SMILES CCc1cnn(c1-c1ccc2nc[nH]c(=O)c2c1)-c1cccc(C)n1
Show InChI InChI=1S/C19H17N5O/c1-3-13-10-22-24(17-6-4-5-12(2)23-17)18(13)14-7-8-16-15(9-14)19(25)21-11-20-16/h4-11H,3H2,1-2H3,(H,20,21,25)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5

Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50382320
PNG
(CHEMBL2024687)
Show SMILES Cc1cc(-c2ccc3ncn(C)c(=O)c3c2)n(n1)-c1cccc(C)n1
Show InChI InChI=1S/C19H17N5O/c1-12-5-4-6-18(21-12)24-17(9-13(2)22-24)14-7-8-16-15(10-14)19(25)23(3)11-20-16/h4-11H,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5

Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50220635
PNG
(6-(butyl(methyl)amino)-4-(trifluoromethyl)nicotino...)
Show SMILES CCCCN(C)c1cc(c(cn1)C#N)C(F)(F)F
Show InChI InChI=1S/C12H14F3N3/c1-3-4-5-18(2)11-6-10(12(13,14)15)9(7-16)8-17-11/h6,8H,3-5H2,1-2H3
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n/an/a 3.80n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells

Bioorg Med Chem Lett 17: 5693-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.059
BindingDB Entry DOI: 10.7270/Q2GH9HPQ
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50382319
PNG
(CHEMBL2024686)
Show SMILES Cc1cnn(c1-c1ccc2ncn(C)c(=O)c2c1)-c1cccc(C)n1
Show InChI InChI=1S/C19H17N5O/c1-12-10-21-24(17-6-4-5-13(2)22-17)18(12)14-7-8-16-15(9-14)19(25)23(3)11-20-16/h4-11H,1-3H3
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5

Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50382318
PNG
(CHEMBL2024685)
Show SMILES Cc1cccc(n1)-n1nccc1-c1ccc2ncn(C=C)c(=O)c2c1
Show InChI InChI=1S/C19H15N5O/c1-3-23-12-20-16-8-7-14(11-15(16)19(23)25)17-9-10-21-24(17)18-6-4-5-13(2)22-18/h3-12H,1H2,2H3
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5

Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50382325
PNG
(CHEMBL2024693)
Show SMILES Cc1cccc(n1)-n1nc2CCCc2c1-c1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C20H17N5O/c1-12-4-2-7-18(23-12)25-19(14-5-3-6-17(14)24-25)13-8-9-16-15(10-13)20(26)22-11-21-16/h2,4,7-11H,3,5-6H2,1H3,(H,21,22,26)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5

Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50353536
PNG
(CHEMBL1830778)
Show SMILES CCCC(C)N1CC(C)(C)C(Oc2ccc(C#N)c(c2)C(F)(F)F)C1=O
Show InChI InChI=1S/C19H23F3N2O2/c1-5-6-12(2)24-11-18(3,4)16(17(24)25)26-14-8-7-13(10-23)15(9-14)19(20,21)22/h7-9,12,16H,5-6,11H2,1-4H3
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50382323
PNG
(CHEMBL2024690)
Show SMILES Cc1cccc(n1)-n1nccc1-c1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C17H13N5O/c1-11-3-2-4-16(21-11)22-15(7-8-20-22)12-5-6-14-13(9-12)17(23)19-10-18-14/h2-10H,1H3,(H,18,19,23)
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5

Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50220642
PNG
(6-(sec-butyl(methyl)amino)-4-(trifluoromethyl)nico...)
Show SMILES CCC(C)N(C)c1cc(c(cn1)C#N)C(F)(F)F |w:2.2|
Show InChI InChI=1S/C12H14F3N3/c1-4-8(2)18(3)11-5-10(12(13,14)15)9(6-16)7-17-11/h5,7-8H,4H2,1-3H3
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n/an/a 7n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells

Bioorg Med Chem Lett 17: 5693-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.059
BindingDB Entry DOI: 10.7270/Q2GH9HPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50220389
PNG
(2'-chloro-3-trifluoromethyl-biphenyl-4-carbonitril...)
Show SMILES FC(F)(F)c1cc(ccc1C#N)-c1ccccc1Cl
Show InChI InChI=1S/C14H7ClF3N/c15-13-4-2-1-3-11(13)9-5-6-10(8-19)12(7-9)14(16,17)18/h1-7H
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n/an/a 9.80n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from human recombinant AR expressed in Sf9 cells

Bioorg Med Chem Lett 17: 5529-32 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.034
BindingDB Entry DOI: 10.7270/Q2CR5T3S
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50353537
PNG
(CHEMBL1830775)
Show SMILES CCCCN1CC(C)(C)C(Oc2ccc(C#N)c(c2)C(F)(F)F)C1=O
Show InChI InChI=1S/C18H21F3N2O2/c1-4-5-8-23-11-17(2,3)15(16(23)24)25-13-7-6-12(10-22)14(9-13)18(19,20)21/h6-7,9,15H,4-5,8,11H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50353537
PNG
(CHEMBL1830775)
Show SMILES CCCCN1CC(C)(C)C(Oc2ccc(C#N)c(c2)C(F)(F)F)C1=O
Show InChI InChI=1S/C18H21F3N2O2/c1-4-5-8-23-11-17(2,3)15(16(23)24)25-13-7-6-12(10-22)14(9-13)18(19,20)21/h6-7,9,15H,4-5,8,11H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50278401
PNG
(4-(2,6-dimethylphenoxy)-2-(trifluoromethyl)benzoni...)
Show SMILES Cc1cccc(C)c1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H12F3NO/c1-10-4-3-5-11(2)15(10)21-13-7-6-12(9-20)14(8-13)16(17,18)19/h3-8H,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system

Bioorg Med Chem Lett 19: 2176-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.104
BindingDB Entry DOI: 10.7270/Q27P8Z8W
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50247954
PNG
(4-(isopropylthio)-2-methoxybenzonitrile | CHEMBL44...)
Show SMILES COc1cc(SC(C)C)ccc1C#N
Show InChI InChI=1S/C11H13NOS/c1-8(2)14-10-5-4-9(7-12)11(6-10)13-3/h4-6,8H,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay

Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50220379
PNG
(3,2'-bis-trifluoromethyl-biphenyl-4-carbonitrile |...)
Show SMILES FC(F)(F)c1cc(ccc1C#N)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C15H7F6N/c16-14(17,18)12-4-2-1-3-11(12)9-5-6-10(8-22)13(7-9)15(19,20)21/h1-7H
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n/an/a 10.9n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from human recombinant AR expressed in Sf9 cells

Bioorg Med Chem Lett 17: 5529-32 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.034
BindingDB Entry DOI: 10.7270/Q2CR5T3S
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50319611
PNG
((R)-4-(1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-ylo...)
Show SMILES CC1(C)CN(Cc2ccccc2)C(=O)[C@@H]1Oc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H19F3N2O2/c1-20(2)13-26(12-14-6-4-3-5-7-14)19(27)18(20)28-16-9-8-15(11-25)17(10-16)21(22,23)24/h3-10,18H,12-13H2,1-2H3/t18-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50353538
PNG
(CHEMBL1830944)
Show SMILES CC1(C)CN(Cc2cccc(O)c2)C(=O)C1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H19F3N2O3/c1-20(2)12-26(11-13-4-3-5-15(27)8-13)19(28)18(20)29-16-7-6-14(10-25)17(9-16)21(22,23)24/h3-9,18,27H,11-12H2,1-2H3
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50247958
PNG
(4-(propylthio)-2-(trifluoromethyl)benzonitrile | C...)
Show SMILES CCCSc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H10F3NS/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14/h3-4,6H,2,5H2,1H3
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n/an/a 11n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay

Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50319611
PNG
((R)-4-(1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-ylo...)
Show SMILES CC1(C)CN(Cc2ccccc2)C(=O)[C@@H]1Oc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H19F3N2O2/c1-20(2)13-26(12-14-6-4-3-5-7-14)19(27)18(20)28-16-9-8-15(11-25)17(10-16)21(22,23)24/h3-10,18H,12-13H2,1-2H3/t18-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50220385
PNG
(4'-hydroxy-3-trifluoromethyl-biphenyl-4-carbonitri...)
Show SMILES Oc1ccc(cc1)-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H8F3NO/c15-14(16,17)13-7-10(1-2-11(13)8-18)9-3-5-12(19)6-4-9/h1-7,19H
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n/an/a 11.9n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay

Bioorg Med Chem Lett 17: 5529-32 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.034
BindingDB Entry DOI: 10.7270/Q2CR5T3S
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM25437
PNG
((trifluoromethyl)benzonitrile, 14 | 4-{[(1R,2S)-2-...)
Show SMILES FC(F)(F)c1cc(O[C@@H]2CCCC[C@H]2C#N)ccc1C#N |r|
Show InChI InChI=1S/C15H13F3N2O/c16-15(17,18)13-7-12(6-5-10(13)8-19)21-14-4-2-1-3-11(14)9-20/h5-7,11,14H,1-4H2/t11-,14+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor expressed in MDA-MB-453 cells assessed as inhibition of dihydrotestosterone-induced response in reporter gen...

Bioorg Med Chem Lett 17: 5983-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.075
BindingDB Entry DOI: 10.7270/Q27W6BWT
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50353539
PNG
(CHEMBL1830943)
Show SMILES CC1(C)CN(Cc2ccccc2O)C(=O)C1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H19F3N2O3/c1-20(2)12-26(11-14-5-3-4-6-17(14)27)19(28)18(20)29-15-8-7-13(10-25)16(9-15)21(22,23)24/h3-9,18,27H,11-12H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50221436
PNG
(4-(2-cyano-cyclohexyl-oxy)-2-trifluoromethyl-benzo...)
Show SMILES FC(F)(F)c1cc(OC2CCCCC2C#N)ccc1C#N |w:13.14,8.7|
Show InChI InChI=1S/C15H13F3N2O/c16-15(17,18)13-7-12(6-5-10(13)8-19)21-14-4-2-1-3-11(14)9-20/h5-7,11,14H,1-4H2
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n/an/a 13n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor expressed in MDA-MB-453 cells assessed as inhibition of dihydrotestosterone-induced response in reporter gen...

Bioorg Med Chem Lett 17: 5983-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.075
BindingDB Entry DOI: 10.7270/Q27W6BWT
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50382317
PNG
(CHEMBL2024684)
Show SMILES Cc1cccc(n1)-n1nccc1-c1ccc2ncn(C)c(=O)c2c1
Show InChI InChI=1S/C18H15N5O/c1-12-4-3-5-17(21-12)23-16(8-9-20-23)13-6-7-15-14(10-13)18(24)22(2)11-19-15/h3-11H,1-2H3
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5

Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50220384
PNG
(2',6'-dimethoxy-3-trifluoromethyl-biphenyl-4-carbo...)
Show SMILES COc1cccc(OC)c1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H12F3NO2/c1-21-13-4-3-5-14(22-2)15(13)10-6-7-11(9-20)12(8-10)16(17,18)19/h3-8H,1-2H3
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n/an/a 14.7n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from human recombinant AR expressed in Sf9 cells

Bioorg Med Chem Lett 17: 5529-32 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.034
BindingDB Entry DOI: 10.7270/Q2CR5T3S
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		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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n/an/a 15.9n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells

Bioorg Med Chem Lett 17: 5693-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.059
BindingDB Entry DOI: 10.7270/Q2GH9HPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		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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n/an/a 16n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system

Bioorg Med Chem Lett 19: 2176-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.104
BindingDB Entry DOI: 10.7270/Q27P8Z8W
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50353540
PNG
(CHEMBL1830945)
Show SMILES CC1(C)CN(Cc2ccc(O)cc2)C(=O)C1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H19F3N2O3/c1-20(2)12-26(11-13-3-6-15(27)7-4-13)19(28)18(20)29-16-8-5-14(10-25)17(9-16)21(22,23)24/h3-9,18,27H,11-12H2,1-2H3
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50353539
PNG
(CHEMBL1830943)
Show SMILES CC1(C)CN(Cc2ccccc2O)C(=O)C1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H19F3N2O3/c1-20(2)12-26(11-14-5-3-4-6-17(14)27)19(28)18(20)29-15-8-7-13(10-25)16(9-15)21(22,23)24/h3-9,18,27H,11-12H2,1-2H3
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n/an/a 17n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50248598
PNG
(2-methoxy-4-(2-methoxyphenylthio)benzonitrile | CH...)
Show SMILES COc1ccccc1Sc1ccc(C#N)c(OC)c1
Show InChI InChI=1S/C15H13NO2S/c1-17-13-5-3-4-6-15(13)19-12-8-7-11(10-16)14(9-12)18-2/h3-9H,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells

Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM25432
PNG
(6-{methyl[(1R)-1-phenylethyl]amino}-4-(trifluorome...)
Show SMILES C[C@@H](N(C)c1cc(c(cn1)C#N)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C16H14F3N3/c1-11(12-6-4-3-5-7-12)22(2)15-8-14(16(17,18)19)13(9-20)10-21-15/h3-8,10-11H,1-2H3/t11-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells

Bioorg Med Chem Lett 17: 5693-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.059
BindingDB Entry DOI: 10.7270/Q2GH9HPQ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50278353
PNG
(4-(2-ethylphenoxy)-2-(trifluoromethyl)benzonitrile...)
Show SMILES CCc1ccccc1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H12F3NO/c1-2-11-5-3-4-6-15(11)21-13-8-7-12(10-20)14(9-13)16(17,18)19/h3-9H,2H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system

Bioorg Med Chem Lett 19: 2176-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.104
BindingDB Entry DOI: 10.7270/Q27P8Z8W
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50247976
PNG
(4-(isopropylthio)-2-(trifluoromethyl)benzonitrile ...)
Show SMILES CC(C)Sc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H10F3NS/c1-7(2)16-9-4-3-8(6-15)10(5-9)11(12,13)14/h3-5,7H,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells

Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50220376
PNG
(2'-methoxy-3-trifluoromethyl-biphenyl-4-carbonitri...)
Show SMILES COc1ccccc1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H10F3NO/c1-20-14-5-3-2-4-12(14)10-6-7-11(9-19)13(8-10)15(16,17)18/h2-8H,1H3
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n/an/a 20.1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human AR in MDA-MB453-MMTV-luci cells by functional assay

Bioorg Med Chem Lett 17: 5529-32 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.034
BindingDB Entry DOI: 10.7270/Q2CR5T3S
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50278404
PNG
(4-(2-(methylthio)phenoxy)-2-(trifluoromethyl)benzo...)
Show SMILES CSc1ccccc1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C15H10F3NOS/c1-21-14-5-3-2-4-13(14)20-11-7-6-10(9-19)12(8-11)15(16,17)18/h2-8H,1H3
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n/an/a 22n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human MDA-MB-231 cells assessed as inhibition of DHT-induced response

Bioorg Med Chem Lett 19: 2176-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.104
BindingDB Entry DOI: 10.7270/Q27P8Z8W
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50247958
PNG
(4-(propylthio)-2-(trifluoromethyl)benzonitrile | C...)
Show SMILES CCCSc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H10F3NS/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14/h3-4,6H,2,5H2,1H3
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n/an/a 23n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells

Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50353541
PNG
(CHEMBL1830774)
Show SMILES CCCN1CC(C)(C)C(Oc2ccc(C#N)c(c2)C(F)(F)F)C1=O
Show InChI InChI=1S/C17H19F3N2O2/c1-4-7-22-10-16(2,3)14(15(22)23)24-12-6-5-11(9-21)13(8-12)17(18,19)20/h5-6,8,14H,4,7,10H2,1-3H3
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n/an/a 24n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50248508
PNG
(2-methoxy-4-(o-tolyloxy)benzonitrile | CHEMBL49149...)
Show SMILES COc1cc(Oc2ccccc2C)ccc1C#N
Show InChI InChI=1S/C15H13NO2/c1-11-5-3-4-6-14(11)18-13-8-7-12(10-16)15(9-13)17-2/h3-9H,1-2H3
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n/an/a 24n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells

Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50353541
PNG
(CHEMBL1830774)
Show SMILES CCCN1CC(C)(C)C(Oc2ccc(C#N)c(c2)C(F)(F)F)C1=O
Show InChI InChI=1S/C17H19F3N2O2/c1-4-7-22-10-16(2,3)14(15(22)23)24-12-6-5-11(9-21)13(8-12)17(18,19)20/h5-6,8,14H,4,7,10H2,1-3H3
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n/an/a 24n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50319612
PNG
((R)-(+)-4-[4,4-Dimethyl-1-(4-methylsulfanyl-benzyl...)
Show SMILES CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(c3)C(F)(F)F)C2=O)cc1 |r|
Show InChI InChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3/t19-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50319612
PNG
((R)-(+)-4-[4,4-Dimethyl-1-(4-methylsulfanyl-benzyl...)
Show SMILES CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(c3)C(F)(F)F)C2=O)cc1 |r|
Show InChI InChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3/t19-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells coexpressing MMTV-ARE reporter gene assessed as inhibition of DHT-induced response

J Med Chem 53: 4422-7 (2010)


Article DOI: 10.1021/jm9018004
BindingDB Entry DOI: 10.7270/Q2DV1K1T
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50319612
PNG
((R)-(+)-4-[4,4-Dimethyl-1-(4-methylsulfanyl-benzyl...)
Show SMILES CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(c3)C(F)(F)F)C2=O)cc1 |r|
Show InChI InChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3/t19-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor by cell based assay

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50247954
PNG
(4-(isopropylthio)-2-methoxybenzonitrile | CHEMBL44...)
Show SMILES COc1cc(SC(C)C)ccc1C#N
Show InChI InChI=1S/C11H13NOS/c1-8(2)14-10-5-4-9(7-12)11(6-10)13-3/h4-6,8H,1-3H3
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n/an/a 29n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells

Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50319611
PNG
((R)-4-(1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-ylo...)
Show SMILES CC1(C)CN(Cc2ccccc2)C(=O)[C@@H]1Oc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C21H19F3N2O2/c1-20(2)13-26(12-14-6-4-3-5-7-14)19(27)18(20)28-16-9-8-15(11-25)17(10-16)21(22,23)24/h3-10,18H,12-13H2,1-2H3/t18-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human androgen receptor

Bioorg Med Chem Lett 21: 5230-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.048
BindingDB Entry DOI: 10.7270/Q21836WZ
More data for this
Ligand-Target Pair
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