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Compile Data Set for Download or QSAR

Found 238 hits with Last Name = 'smith' and Initial = 'y'   
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
Ornithine aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50121376
PNG
(GABACULINE)
Show SMILES N[C@@H]1CCCC(=C1)C(O)=O |r,c:5|
Show InChI InChI=1/C7H11NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,6H,1-3,8H2,(H,9,10)/t6-/s2
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2.10n/an/an/an/an/an/an/an/a



Hebrew University-Hadassah Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant OAT using 1 mM alpha-ketoglutarate as substrate


ACS Med Chem Lett 6: 840-4 (2015)


BindingDB Entry DOI: 10.7270/Q2TQ63B9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ornithine aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50199989
PNG
((1S,3S)-3-amino-4-(2,2,2-trifluoro-1-trifluorometh...)
Show SMILES [#7]-[#6@H]1-[#6]-[#6@H](-[#6]\[#6]-1=[#6](\C(F)(F)F)C(F)(F)F)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C9H9F6NO2/c10-8(11,12)6(9(13,14)15)4-1-3(7(17)18)2-5(4)16/h3,5H,1-2,16H2,(H,17,18)/t3-,5-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Hebrew University-Hadassah Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant OAT using 1 mM alpha-ketoglutarate as substrate


ACS Med Chem Lett 6: 840-4 (2015)


BindingDB Entry DOI: 10.7270/Q2TQ63B9
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50323402
PNG
(4-((3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl)methyl)...)
Show SMILES COc1ccc(OC)c(c1)C1CCN(Cc2cnn(c2C)-c2ccccc2F)C1
Show InChI InChI=1S/C23H26FN3O2/c1-16-18(13-25-27(16)22-7-5-4-6-21(22)24)15-26-11-10-17(14-26)20-12-19(28-2)8-9-23(20)29-3/h4-9,12-13,17H,10-11,14-15H2,1-3H3
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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT7 receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50255538
PNG
((4-(4-(3-chlorobenzyloxy)-3-methylbenzoyl)piperazi...)
Show SMILES Cc1cc(ccc1OCc1cccc(Cl)c1)C(=O)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C24H27ClN2O4/c1-17-14-19(7-8-21(17)31-16-18-4-2-5-20(25)15-18)23(28)26-9-11-27(12-10-26)24(29)22-6-3-13-30-22/h2,4-5,7-8,14-15,22H,3,6,9-13,16H2,1H3
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23.9n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG channel


Bioorg Med Chem Lett 19: 665-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.054
BindingDB Entry DOI: 10.7270/Q28C9W3D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50255483
PNG
(4-(3-chloro-4-(3-chlorobenzyloxy)benzoyl)-1-methyl...)
Show SMILES CN1CCN(CC1=O)C(=O)c1ccc(OCc2cccc(Cl)c2)c(Cl)c1
Show InChI InChI=1S/C19H18Cl2N2O3/c1-22-7-8-23(11-18(22)24)19(25)14-5-6-17(16(21)10-14)26-12-13-3-2-4-15(20)9-13/h2-6,9-10H,7-8,11-12H2,1H3
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37.2n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG channel


Bioorg Med Chem Lett 19: 665-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.054
BindingDB Entry DOI: 10.7270/Q28C9W3D
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50323401
PNG
(4-((3-(2-fluoro-6-methoxyphenoxy)azetidin-1-yl)met...)
Show SMILES COc1cccc(F)c1OC1CN(Cc2cnn(c2C)-c2ccccc2)C1
Show InChI InChI=1S/C21H22FN3O2/c1-15-16(11-23-25(15)17-7-4-3-5-8-17)12-24-13-18(14-24)27-21-19(22)9-6-10-20(21)26-2/h3-11,18H,12-14H2,1-2H3
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76n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic Alpha-1A receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50255768
PNG
(2-(4-chloro-5-(3-chlorobenzyloxy)pyridin-2-yl)-1,3...)
Show SMILES Clc1cccc(COc2cnc(cc2Cl)-c2nnco2)c1
Show InChI InChI=1S/C14H9Cl2N3O2/c15-10-3-1-2-9(4-10)7-20-13-6-17-12(5-11(13)16)14-19-18-8-21-14/h1-6,8H,7H2
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>100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG channel


Bioorg Med Chem Lett 19: 665-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.054
BindingDB Entry DOI: 10.7270/Q28C9W3D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50255662
PNG
(3-chloro-4-(3-chlorobenzyloxy)-N-(4-hydroxybutyl)b...)
Show SMILES OCCCCNC(=O)c1ccc(OCc2cccc(Cl)c2)c(Cl)c1
Show InChI InChI=1S/C18H19Cl2NO3/c19-15-5-3-4-13(10-15)12-24-17-7-6-14(11-16(17)20)18(23)21-8-1-2-9-22/h3-7,10-11,22H,1-2,8-9,12H2,(H,21,23)
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>100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG channel


Bioorg Med Chem Lett 19: 665-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.054
BindingDB Entry DOI: 10.7270/Q28C9W3D
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50323402
PNG
(4-((3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl)methyl)...)
Show SMILES COc1ccc(OC)c(c1)C1CCN(Cc2cnn(c2C)-c2ccccc2F)C1
Show InChI InChI=1S/C23H26FN3O2/c1-16-18(13-25-27(16)22-7-5-4-6-21(22)24)15-26-11-10-17(14-26)20-12-19(28-2)8-9-23(20)29-3/h4-9,12-13,17H,10-11,14-15H2,1-3H3
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103n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50323402
PNG
(4-((3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl)methyl)...)
Show SMILES COc1ccc(OC)c(c1)C1CCN(Cc2cnn(c2C)-c2ccccc2F)C1
Show InChI InChI=1S/C23H26FN3O2/c1-16-18(13-25-27(16)22-7-5-4-6-21(22)24)15-26-11-10-17(14-26)20-12-19(28-2)8-9-23(20)29-3/h4-9,12-13,17H,10-11,14-15H2,1-3H3
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180n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50323402
PNG
(4-((3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl)methyl)...)
Show SMILES COc1ccc(OC)c(c1)C1CCN(Cc2cnn(c2C)-c2ccccc2F)C1
Show InChI InChI=1S/C23H26FN3O2/c1-16-18(13-25-27(16)22-7-5-4-6-21(22)24)15-26-11-10-17(14-26)20-12-19(28-2)8-9-23(20)29-3/h4-9,12-13,17H,10-11,14-15H2,1-3H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50323402
PNG
(4-((3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl)methyl)...)
Show SMILES COc1ccc(OC)c(c1)C1CCN(Cc2cnn(c2C)-c2ccccc2F)C1
Show InChI InChI=1S/C23H26FN3O2/c1-16-18(13-25-27(16)22-7-5-4-6-21(22)24)15-26-11-10-17(14-26)20-12-19(28-2)8-9-23(20)29-3/h4-9,12-13,17H,10-11,14-15H2,1-3H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50323402
PNG
(4-((3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl)methyl)...)
Show SMILES COc1ccc(OC)c(c1)C1CCN(Cc2cnn(c2C)-c2ccccc2F)C1
Show InChI InChI=1S/C23H26FN3O2/c1-16-18(13-25-27(16)22-7-5-4-6-21(22)24)15-26-11-10-17(14-26)20-12-19(28-2)8-9-23(20)29-3/h4-9,12-13,17H,10-11,14-15H2,1-3H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to beta-1 adrenergic receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50323402
PNG
(4-((3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl)methyl)...)
Show SMILES COc1ccc(OC)c(c1)C1CCN(Cc2cnn(c2C)-c2ccccc2F)C1
Show InChI InChI=1S/C23H26FN3O2/c1-16-18(13-25-27(16)22-7-5-4-6-21(22)24)15-26-11-10-17(14-26)20-12-19(28-2)8-9-23(20)29-3/h4-9,12-13,17H,10-11,14-15H2,1-3H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50323401
PNG
(4-((3-(2-fluoro-6-methoxyphenoxy)azetidin-1-yl)met...)
Show SMILES COc1cccc(F)c1OC1CN(Cc2cnn(c2C)-c2ccccc2)C1
Show InChI InChI=1S/C21H22FN3O2/c1-15-16(11-23-25(15)17-7-4-3-5-8-17)12-24-13-18(14-24)27-21-19(22)9-6-10-20(21)26-2/h3-11,18H,12-14H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50323401
PNG
(4-((3-(2-fluoro-6-methoxyphenoxy)azetidin-1-yl)met...)
Show SMILES COc1cccc(F)c1OC1CN(Cc2cnn(c2C)-c2ccccc2)C1
Show InChI InChI=1S/C21H22FN3O2/c1-15-16(11-23-25(15)17-7-4-3-5-8-17)12-24-13-18(14-24)27-21-19(22)9-6-10-20(21)26-2/h3-11,18H,12-14H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha-1b receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50323401
PNG
(4-((3-(2-fluoro-6-methoxyphenoxy)azetidin-1-yl)met...)
Show SMILES COc1cccc(F)c1OC1CN(Cc2cnn(c2C)-c2ccccc2)C1
Show InChI InChI=1S/C21H22FN3O2/c1-15-16(11-23-25(15)17-7-4-3-5-8-17)12-24-13-18(14-24)27-21-19(22)9-6-10-20(21)26-2/h3-11,18H,12-14H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50323401
PNG
(4-((3-(2-fluoro-6-methoxyphenoxy)azetidin-1-yl)met...)
Show SMILES COc1cccc(F)c1OC1CN(Cc2cnn(c2C)-c2ccccc2)C1
Show InChI InChI=1S/C21H22FN3O2/c1-15-16(11-23-25(15)17-7-4-3-5-8-17)12-24-13-18(14-24)27-21-19(22)9-6-10-20(21)26-2/h3-11,18H,12-14H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50323401
PNG
(4-((3-(2-fluoro-6-methoxyphenoxy)azetidin-1-yl)met...)
Show SMILES COc1cccc(F)c1OC1CN(Cc2cnn(c2C)-c2ccccc2)C1
Show InChI InChI=1S/C21H22FN3O2/c1-15-16(11-23-25(15)17-7-4-3-5-8-17)12-24-13-18(14-24)27-21-19(22)9-6-10-20(21)26-2/h3-11,18H,12-14H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D4 receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50323402
PNG
(4-((3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl)methyl)...)
Show SMILES COc1ccc(OC)c(c1)C1CCN(Cc2cnn(c2C)-c2ccccc2F)C1
Show InChI InChI=1S/C23H26FN3O2/c1-16-18(13-25-27(16)22-7-5-4-6-21(22)24)15-26-11-10-17(14-26)20-12-19(28-2)8-9-23(20)29-3/h4-9,12-13,17H,10-11,14-15H2,1-3H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to beta2 adrenergic receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50323401
PNG
(4-((3-(2-fluoro-6-methoxyphenoxy)azetidin-1-yl)met...)
Show SMILES COc1cccc(F)c1OC1CN(Cc2cnn(c2C)-c2ccccc2)C1
Show InChI InChI=1S/C21H22FN3O2/c1-15-16(11-23-25(15)17-7-4-3-5-8-17)12-24-13-18(14-24)27-21-19(22)9-6-10-20(21)26-2/h3-11,18H,12-14H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D4 receptor


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50249488
PNG
(4-benzyl-N-((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl...)
Show SMILES Cc1nn(c(C)c1C=NN1CCN(Cc2ccccc2)CC1)-c1ccccc1 |w:7.7|
Show InChI InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3
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n/an/a 4.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50323411
PNG
(1-((1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl)me...)
Show SMILES COc1cccc(c1)N1CCN(Cc2cnn(c2C)-c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H25FN4O/c1-17-18(15-24-27(17)20-8-6-19(23)7-9-20)16-25-10-12-26(13-11-25)21-4-3-5-22(14-21)28-2/h3-9,14-15H,10-13,16H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Smoothened transfected in HEK293 cells by binding assay


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
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
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50323401
PNG
(4-((3-(2-fluoro-6-methoxyphenoxy)azetidin-1-yl)met...)
Show SMILES COc1cccc(F)c1OC1CN(Cc2cnn(c2C)-c2ccccc2)C1
Show InChI InChI=1S/C21H22FN3O2/c1-15-16(11-23-25(15)17-7-4-3-5-8-17)12-24-13-18(14-24)27-21-19(22)9-6-10-20(21)26-2/h3-11,18H,12-14H2,1-2H3
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n/an/a 8.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50323406
PNG
(1-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)met...)
Show SMILES Cc1nn(c(Cl)c1CN1CCN(CC1)c1ccc(F)cc1)-c1ccccc1
Show InChI InChI=1S/C21H22ClFN4/c1-16-20(21(22)27(24-16)19-5-3-2-4-6-19)15-25-11-13-26(14-12-25)18-9-7-17(23)8-10-18/h2-10H,11-15H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Smoothened transfected in HEK293 cells by binding assay


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
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))
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))
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))
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))
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
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))
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 16n/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))
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))
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))
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))
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
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50323405
PNG
(1-((1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-y...)
Show SMILES COc1cccc(c1)N1CCN(Cc2c(C)nn(c2C)-c2ccc(F)cc2)CC1
Show InChI InChI=1S/C23H27FN4O/c1-17-23(18(2)28(25-17)20-9-7-19(24)8-10-20)16-26-11-13-27(14-12-26)21-5-4-6-22(15-21)29-3/h4-10,15H,11-14,16H2,1-3H3
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Smoothened transfected in HEK293 cells by binding assay


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
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))
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
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50249488
PNG
(4-benzyl-N-((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl...)
Show SMILES Cc1nn(c(C)c1C=NN1CCN(Cc2ccccc2)CC1)-c1ccccc1 |w:7.7|
Show InChI InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3
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n/an/a 25n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Smoothened transfected in HEK293 cells by binding assay


Bioorg Med Chem Lett 20: 4932-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.033
BindingDB Entry DOI: 10.7270/Q22V2G9F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
BDBM50278226
PNG
(2-chloro-4-(o-tolyloxy)benzonitrile | CHEMBL470204)
Show SMILES Cc1ccccc1Oc1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C14H10ClNO/c1-10-4-2-3-5-14(10)17-12-7-6-11(9-16)13(15)8-12/h2-8H,1H3
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n/an/a 30n/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))
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
Androgen Receptor


(Homo sapiens (Human))
BDBM50353542
PNG
(CHEMBL1830779)
Show SMILES CCC(C)N1CC(C)(C)C(Oc2ccc(C#N)c(c2)C(F)(F)F)C1=O
Show InChI InChI=1S/C18H21F3N2O2/c1-5-11(2)23-10-17(3,4)15(16(23)24)25-13-7-6-12(9-22)14(8-13)18(19,20)21/h6-8,11,15H,5,10H2,1-4H3
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n/an/a 32n/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))
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 32n/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))
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 32n/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))
BDBM50278403
PNG
(4-(2-hydroxyphenoxy)-2-(trifluoromethyl)benzonitri...)
Show SMILES Oc1ccccc1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H8F3NO2/c15-14(16,17)11-7-10(6-5-9(11)8-18)20-13-4-2-1-3-12(13)19/h1-7,19H
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n/an/a 34n/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))
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 38n/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
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