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Compile Data Set for Download or QSAR

Found 246 hits with Last Name = 'shinn' and Initial = 'p'   
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
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302984
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-(furan-3-ylmethyl)q...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1ccoc1
Show InChI InChI=1S/C20H15N3O3/c1-3-17-16(20(23-11-22-17)21-9-13-5-6-24-10-13)7-14(1)15-2-4-18-19(8-15)26-12-25-18/h1-8,10-11H,9,12H2,(H,21,22,23)
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n/an/a 63n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302986
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-(thiophen-2-ylmethy...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1cccs1
Show InChI InChI=1S/C20H15N3O2S/c1-2-15(26-7-1)10-21-20-16-8-13(3-5-17(16)22-11-23-20)14-4-6-18-19(9-14)25-12-24-18/h1-9,11H,10,12H2,(H,21,22,23)
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n/an/a 63n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302982
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-(pyridin-3-ylmethyl...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1cccnc1
Show InChI InChI=1S/C21H16N4O2/c1-2-14(10-22-7-1)11-23-21-17-8-15(3-5-18(17)24-12-25-21)16-4-6-19-20(9-16)27-13-26-19/h1-10,12H,11,13H2,(H,23,24,25)
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n/an/a 100n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302994
PNG
(6-(furan-2-yl)-N-(furan-3-ylmethyl)quinazolin-4-am...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccco1)c1ccoc1
Show InChI InChI=1S/C17H13N3O2/c1-2-16(22-6-1)13-3-4-15-14(8-13)17(20-11-19-15)18-9-12-5-7-21-10-12/h1-8,10-11H,9H2,(H,18,19,20)
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n/an/a 111n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302981
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-(3-methylbenzyl)qui...)
Show SMILES Cc1cccc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)c1
Show InChI InChI=1S/C23H19N3O2/c1-15-3-2-4-16(9-15)12-24-23-19-10-17(5-7-20(19)25-13-26-23)18-6-8-21-22(11-18)28-14-27-21/h2-11,13H,12,14H2,1H3,(H,24,25,26)
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n/an/a 126n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302983
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-(3-fluorobenzyl)qui...)
Show SMILES Fc1cccc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)c1
Show InChI InChI=1S/C22H16FN3O2/c23-17-3-1-2-14(8-17)11-24-22-18-9-15(4-6-19(18)25-12-26-22)16-5-7-20-21(10-16)28-13-27-20/h1-10,12H,11,13H2,(H,24,25,26)
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n/an/a 126n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302993
PNG
(CHEMBL566914 | N-(3-fluorobenzyl)-6-(furan-2-yl)qu...)
Show SMILES Fc1cccc(CNc2ncnc3ccc(cc23)-c2ccco2)c1
Show InChI InChI=1S/C19H14FN3O/c20-15-4-1-3-13(9-15)11-21-19-16-10-14(18-5-2-8-24-18)6-7-17(16)22-12-23-19/h1-10,12H,11H2,(H,21,22,23)
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n/an/a 141n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302990
PNG
(6-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N-(thiophe...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccc2OCCOc2c1)c1cccs1
Show InChI InChI=1S/C21H17N3O2S/c1-2-16(27-9-1)12-22-21-17-10-14(3-5-18(17)23-13-24-21)15-4-6-19-20(11-15)26-8-7-25-19/h1-6,9-11,13H,7-8,12H2,(H,22,23,24)
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n/an/a 141n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50303000
PNG
(6-(3,5-dimethylisoxazol-4-yl)-N-(thiophen-2-ylmeth...)
Show SMILES Cc1noc(C)c1-c1ccc2ncnc(NCc3cccs3)c2c1
Show InChI InChI=1S/C18H16N4OS/c1-11-17(12(2)23-22-11)13-5-6-16-15(8-13)18(21-10-20-16)19-9-14-4-3-7-24-14/h3-8,10H,9H2,1-2H3,(H,19,20,21)
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n/an/a 158n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302998
PNG
(6-(3,5-dimethylisoxazol-4-yl)-N-(3-fluorobenzyl)qu...)
Show SMILES Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(F)c3)c2c1
Show InChI InChI=1S/C20H17FN4O/c1-12-19(13(2)26-25-12)15-6-7-18-17(9-15)20(24-11-23-18)22-10-14-4-3-5-16(21)8-14/h3-9,11H,10H2,1-2H3,(H,22,23,24)
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n/an/a 178n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302985
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-((4-methylthiophen-...)
Show SMILES Cc1csc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)c1
Show InChI InChI=1S/C21H17N3O2S/c1-13-6-16(27-10-13)9-22-21-17-7-14(2-4-18(17)23-11-24-21)15-3-5-19-20(8-15)26-12-25-19/h2-8,10-11H,9,12H2,1H3,(H,22,23,24)
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n/an/a 178n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302991
PNG
(6-(furan-2-yl)-N-(3-methylbenzyl)quinazolin-4-amin...)
Show SMILES Cc1cccc(CNc2ncnc3ccc(cc23)-c2ccco2)c1
Show InChI InChI=1S/C20H17N3O/c1-14-4-2-5-15(10-14)12-21-20-17-11-16(19-6-3-9-24-19)7-8-18(17)22-13-23-20/h2-11,13H,12H2,1H3,(H,21,22,23)
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n/an/a 224n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302995
PNG
(6-(furan-2-yl)-N-(thiophen-2-ylmethyl)quinazolin-4...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccco1)c1cccs1
Show InChI InChI=1S/C17H13N3OS/c1-4-16(21-7-1)12-5-6-15-14(9-12)17(20-11-19-15)18-10-13-3-2-8-22-13/h1-9,11H,10H2,(H,18,19,20)
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n/an/a 250n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302996
PNG
(6-(3,5-dimethylisoxazol-4-yl)-N-(3-methylbenzyl)qu...)
Show SMILES Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(C)c3)c2c1
Show InChI InChI=1S/C21H20N4O/c1-13-5-4-6-16(9-13)11-22-21-18-10-17(7-8-19(18)23-12-24-21)20-14(2)25-26-15(20)3/h4-10,12H,11H2,1-3H3,(H,22,23,24)
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n/an/a 282n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302988
PNG
(6-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N-(pyridin...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccc2OCCOc2c1)c1cccnc1
Show InChI InChI=1S/C22H18N4O2/c1-2-15(12-23-7-1)13-24-22-18-10-16(3-5-19(18)25-14-26-22)17-4-6-20-21(11-17)28-9-8-27-20/h1-7,10-12,14H,8-9,13H2,(H,24,25,26)
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n/an/a 447n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302999
PNG
(6-(3,5-dimethylisoxazol-4-yl)-N-((4-methylthiophen...)
Show SMILES Cc1csc(CNc2ncnc3ccc(cc23)-c2c(C)noc2C)c1
Show InChI InChI=1S/C19H18N4OS/c1-11-6-15(25-9-11)8-20-19-16-7-14(4-5-17(16)21-10-22-19)18-12(2)23-24-13(18)3/h4-7,9-10H,8H2,1-3H3,(H,20,21,22)
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n/an/a 501n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302989
PNG
(6-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N-((4-meth...)
Show SMILES Cc1csc(CNc2ncnc3ccc(cc23)-c2ccc3OCCOc3c2)c1
Show InChI InChI=1S/C22H19N3O2S/c1-14-8-17(28-12-14)11-23-22-18-9-15(2-4-19(18)24-13-25-22)16-3-5-20-21(10-16)27-7-6-26-20/h2-5,8-10,12-13H,6-7,11H2,1H3,(H,23,24,25)
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n/an/a 501n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302987
PNG
(6-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N-(3-methy...)
Show SMILES Cc1cccc(CNc2ncnc3ccc(cc23)-c2ccc3OCCOc3c2)c1
Show InChI InChI=1S/C24H21N3O2/c1-16-3-2-4-17(11-16)14-25-24-20-12-18(5-7-21(20)26-15-27-24)19-6-8-22-23(13-19)29-10-9-28-22/h2-8,11-13,15H,9-10,14H2,1H3,(H,25,26,27)
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n/an/a 631n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302977
PNG
(CHEMBL568169 | N-(3-fluorobenzyl)-6-(3-methoxyphen...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3cccc(F)c3)c2c1
Show InChI InChI=1S/C22H18FN3O/c1-27-19-7-3-5-16(11-19)17-8-9-21-20(12-17)22(26-14-25-21)24-13-15-4-2-6-18(23)10-15/h2-12,14H,13H2,1H3,(H,24,25,26)
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n/an/a 708n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302992
PNG
(6-(furan-2-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccco1)c1cccnc1
Show InChI InChI=1S/C18H14N4O/c1-3-13(10-19-7-1)11-20-18-15-9-14(17-4-2-8-23-17)5-6-16(15)21-12-22-18/h1-10,12H,11H2,(H,20,21,22)
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n/an/a 794n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302980
PNG
(6-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazo...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3cccs3)c2c1
Show InChI InChI=1S/C20H17N3OS/c1-24-16-5-2-4-14(10-16)15-7-8-19-18(11-15)20(23-13-22-19)21-12-17-6-3-9-25-17/h2-11,13H,12H2,1H3,(H,21,22,23)
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n/an/a 891n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302997
PNG
(6-(3,5-dimethylisoxazol-4-yl)-N-(pyridin-3-ylmethy...)
Show SMILES Cc1noc(C)c1-c1ccc2ncnc(NCc3cccnc3)c2c1
Show InChI InChI=1S/C19H17N5O/c1-12-18(13(2)25-24-12)15-5-6-17-16(8-15)19(23-11-22-17)21-10-14-4-3-7-20-9-14/h3-9,11H,10H2,1-2H3,(H,21,22,23)
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n/an/a 891n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302979
PNG
(6-(3-methoxyphenyl)-N-((4-methylthiophen-2-yl)meth...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3cc(C)cs3)c2c1
Show InChI InChI=1S/C21H19N3OS/c1-14-8-18(26-12-14)11-22-21-19-10-16(6-7-20(19)23-13-24-21)15-4-3-5-17(9-15)25-2/h3-10,12-13H,11H2,1-2H3,(H,22,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302978
PNG
(CHEMBL582794 | N-(furan-3-ylmethyl)-6-(3-methoxyph...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3ccoc3)c2c1
Show InChI InChI=1S/C20H17N3O2/c1-24-17-4-2-3-15(9-17)16-5-6-19-18(10-16)20(23-13-22-19)21-11-14-7-8-25-12-14/h2-10,12-13H,11H2,1H3,(H,21,22,23)
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302975
PNG
(6-(3-methoxyphenyl)-N-(3-methylbenzyl)quinazolin-4...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3cccc(C)c3)c2c1
Show InChI InChI=1S/C23H21N3O/c1-16-5-3-6-17(11-16)14-24-23-21-13-19(9-10-22(21)25-15-26-23)18-7-4-8-20(12-18)27-2/h3-13,15H,14H2,1-2H3,(H,24,25,26)
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n/an/a 1.12E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302976
PNG
(6-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinazol...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3cccnc3)c2c1
Show InChI InChI=1S/C21H18N4O/c1-26-18-6-2-5-16(10-18)17-7-8-20-19(11-17)21(25-14-24-20)23-13-15-4-3-9-22-12-15/h2-12,14H,13H2,1H3,(H,23,24,25)
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n/an/a 3.55E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM22876
PNG
(CHEMBL998 | Claritin | Loratadine | Sch 29851 | US...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
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n/an/an/an/a 1.26E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50101963
PNG
(BAY-K-5552 | CHEBI:76917 | NISOLDIPINE | Nisoldipi...)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C |c:4,9|
Show InChI InChI=1/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
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n/an/an/an/a 1.26E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)
BDBM115054
PNG
(4-Amino-N-(2-amino-phenyl)-benzamide | 4-amino-N-(...)
Show SMILES Nc1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)
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n/an/an/an/a 1.26E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM115054
PNG
(4-Amino-N-(2-amino-phenyl)-benzamide | 4-amino-N-(...)
Show SMILES Nc1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)
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n/an/an/an/a 2.82E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50103608
PNG
(Anti-Lewisite | CHEBI:64198 | DIMERCAPROL | Dimerc...)
Show SMILES OCC(S)CS
Show InChI InChI=1/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
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n/an/an/an/a 5.00E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50103631
PNG
(CHEBI:31625 | FLUOROMETHOLONE | Fluor-Op | Fluorom...)
Show SMILES [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C |r,c:27,t:23|
Show InChI InChI=1/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/s2
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n/an/an/an/a 3.20E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50088492
PNG
(BUMECAINE | Bumecaine)
Show SMILES CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
Show InChI InChI=1/C18H28N2O/c1-5-6-9-20-10-7-8-16(20)18(21)19-17-14(3)11-13(2)12-15(17)4/h11-12,16H,5-10H2,1-4H3,(H,19,21)
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n/an/an/an/a 5.00E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)
BDBM50103611
PNG
(CHEBI:31524 | DOPS | DROXIDOPA | Droxidopa | L-DOP...)
Show SMILES N[C@@H]([C@H](O)c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/s2
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n/an/an/an/a 6.31E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50103636
PNG
(ADD-3878 | CHEBI:64227 | CIGLITAZONE | Ciglitazone...)
Show SMILES CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
Show InChI InChI=1/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)
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n/an/an/an/a 1.41E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50065387
PNG
(CHEBI:78886 | E319)
Show SMILES CC(C)(C)c1cc(O)ccc1O
Show InChI InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
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n/an/an/an/a 2.00E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)
BDBM50103628
PNG
(CHEMBL1702784)
Show SMILES O=C1\C(CCC\C1=C\c1cccs1)=C/c1cccs1
Show InChI InChI=1S/C16H14OS2/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2/b12-10-,13-11-
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n/an/an/an/a 4.50E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50103612
PNG
(CHEMBL2356116)
Show SMILES Cl.COc1ccc(CCN(CCc2ccc(OC)c(OC)c2OC)C(=O)C(C2=NCCc3cc(OC)c(OC)cc23)c2ccccc2)c(OC)c1OC |t:27|
Show InChI InChI=1/C41H48N2O9.ClH/c1-45-31-16-14-27(37(49-5)39(31)51-7)19-22-43(23-20-28-15-17-32(46-2)40(52-8)38(28)50-6)41(44)35(26-12-10-9-11-13-26)36-30-25-34(48-4)33(47-3)24-29(30)18-21-42-36;/h9-17,24-25,35H,18-23H2,1-8H3;1H
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n/an/an/an/a 1.58E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)
BDBM50088492
PNG
(BUMECAINE | Bumecaine)
Show SMILES CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
Show InChI InChI=1/C18H28N2O/c1-5-6-9-20-10-7-8-16(20)18(21)19-17-14(3)11-13(2)12-15(17)4/h11-12,16H,5-10H2,1-4H3,(H,19,21)
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n/an/an/an/a 3.80E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/s2
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n/an/an/an/a 1.41E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50301375
PNG
(3,3',5,5'-tetraiodo-L-thyronine | 3,5,3',5'-tetrai...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
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n/an/an/an/a 1.12E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50370232
PNG
(BA-41166E | L-5103 | RIFAMPIN | Rifadin | Rifampic...)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:33,t:3,35|
Show InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
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n/an/an/an/a 3.50E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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n/an/an/an/a 3.16E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM78576
PNG
(CIS-THIOTHIXENE | MLS000028463 | SMR000058396 | TH...)
Show SMILES CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C\CCN3CCN(C)CC3)c2c1
Show InChI InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
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n/an/an/an/a 1.26E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM32073
PNG
((7R,11S)-11-methyl-7,15,17-tris(oxidanyl)-12-oxabi...)
Show SMILES C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
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n/an/an/an/a 2.37E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50009073
PNG
(4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
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n/an/an/an/a 9.50E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50375318
PNG
(Fungistat | Gyno-Terazol | Panlomyc | R-42470 | TE...)
Show SMILES CC(C)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1
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n/an/an/an/a 1.41E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50103615
PNG
(CHEBI:34789 | HETACILLIN POTASSIUM | Hetacillin Po...)
Show SMILES [K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O |r|
Show InChI InChI=1/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/s2
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n/an/an/an/a 6.30E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50103614
PNG
(FAMPROFAZONE | Famprofazone)
Show SMILES CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3
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n/an/an/an/a 1.30E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50009073
PNG
(4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
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n/an/an/an/a 1.41E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
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