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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50031701   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM15241
PNG
(1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(p...)
Show SMILES Fc1ccc(c(F)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)N1CCNCC1
Show InChI InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)
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870n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK-499 from human ERG in HEK293 cells


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50194461
PNG
(7-amino-5-(2,4-difluorophenyl)-1-(2,6-difluorophen...)
Show SMILES Nc1cc2n(-c3c(F)cccc3F)c(=O)ccc2c(n1)-c1ccc(F)cc1F |(15,-16.28,;13.66,-17.04,;12.34,-16.27,;11.01,-17.03,;9.67,-16.27,;9.67,-14.73,;11.01,-13.96,;12.35,-14.72,;11.01,-12.4,;9.67,-11.64,;8.34,-12.41,;8.34,-13.96,;7,-14.73,;8.34,-17.03,;7.01,-16.26,;8.34,-18.57,;9.67,-19.35,;11,-18.57,;12.32,-19.35,;13.66,-18.59,;12.31,-20.89,;10.97,-21.64,;10.96,-23.18,;12.29,-23.96,;12.28,-25.51,;13.63,-23.19,;13.64,-21.66,;14.97,-20.89,)|
Show InChI InChI=1S/C20H11F4N3O/c21-10-4-5-11(15(24)8-10)19-12-6-7-18(28)27(16(12)9-17(25)26-19)20-13(22)2-1-3-14(20)23/h1-9H,(H2,25,26)
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5.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK-499 from human ERG in HEK293 cells


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50317588
PNG
(6-(2,4-difluorophenyl)-1-(2-fluoro-5-(5-methyl-1,3...)
Show SMILES Cc1nnc(o1)-c1ccc(F)c(c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(31.09,6.57,;30.64,5.09,;31.57,3.86,;30.68,2.6,;29.21,3.05,;29.18,4.59,;27.88,2.28,;26.54,3.06,;25.2,2.28,;25.21,.74,;23.87,-.03,;26.54,-.02,;27.87,.74,;26.54,-1.56,;27.87,-2.34,;29.19,-1.58,;30.52,-2.34,;30.52,-3.88,;29.19,-4.65,;29.19,-6.19,;27.85,-6.96,;27.85,-8.5,;29.19,-9.27,;29.19,-10.81,;30.53,-8.49,;30.52,-6.95,;31.85,-6.18,;27.86,-3.88,;26.54,-4.65,;25.21,-3.88,;25.21,-2.34,;23.87,-1.58,)|
Show InChI InChI=1S/C24H14F3N3O2/c1-13-28-29-24(32-13)14-5-8-18(26)17(11-14)23-21-4-2-3-20(30(21)10-9-22(23)31)16-7-6-15(25)12-19(16)27/h2-12H,1H3
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>2.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK-499 from human ERG in HEK293 cells


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50317587
PNG
(6-(2,4-difluorophenyl)-1-(2-fluoro-5-(1,3,4-oxadia...)
Show SMILES Fc1ccc(c(F)c1)-c1cccc2c(-c3cc(ccc3F)-c3nnco3)c(=O)ccn12 |(12.42,-9.58,;12.42,-8.04,;11.08,-7.27,;11.09,-5.73,;12.43,-4.96,;13.76,-5.73,;15.09,-4.95,;13.76,-7.26,;12.43,-3.42,;13.76,-2.65,;13.75,-1.11,;12.42,-.35,;11.1,-1.11,;9.77,-.33,;9.77,1.21,;11.11,1.97,;11.11,3.51,;9.77,4.29,;8.43,3.51,;8.44,1.97,;7.11,1.2,;12.44,4.28,;13.91,3.83,;14.8,5.09,;13.87,6.32,;12.42,5.83,;8.44,-1.11,;7.1,-.35,;8.44,-2.65,;9.77,-3.42,;11.1,-2.65,)|
Show InChI InChI=1S/C23H12F3N3O2/c24-14-5-6-15(18(26)11-14)19-2-1-3-20-22(21(30)8-9-29(19)20)16-10-13(4-7-17(16)25)23-28-27-12-31-23/h1-12H
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>2.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK-499 from human ERG in HEK293 cells


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50317579
PNG
(6-(2,4-difluorophenyl)-1-(2,6-difluorophenyl)-2H-q...)
Show SMILES Fc1ccc(c(F)c1)-c1cccc2c(-c3c(F)cccc3F)c(=O)ccn12 |(29.65,-6.7,;29.65,-5.16,;28.31,-4.39,;28.31,-2.85,;29.65,-2.08,;30.98,-2.84,;32.31,-2.07,;30.99,-4.38,;29.65,-.54,;30.98,.23,;30.98,1.77,;29.65,2.53,;28.33,1.77,;27,2.55,;27,4.09,;28.33,4.85,;29.67,4.08,;28.33,6.39,;27,7.17,;25.66,6.39,;25.67,4.85,;24.33,4.08,;25.67,1.77,;24.33,2.53,;25.67,.23,;27,-.54,;28.32,.23,)|
Show InChI InChI=1S/C21H11F4NO/c22-12-7-8-13(16(25)11-12)17-5-2-6-18-21(19(27)9-10-26(17)18)20-14(23)3-1-4-15(20)24/h1-11H
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>2.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled MK-499 from human ERG in HEK293 cells


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50194461
PNG
(7-amino-5-(2,4-difluorophenyl)-1-(2,6-difluorophen...)
Show SMILES Nc1cc2n(-c3c(F)cccc3F)c(=O)ccc2c(n1)-c1ccc(F)cc1F |(15,-16.28,;13.66,-17.04,;12.34,-16.27,;11.01,-17.03,;9.67,-16.27,;9.67,-14.73,;11.01,-13.96,;12.35,-14.72,;11.01,-12.4,;9.67,-11.64,;8.34,-12.41,;8.34,-13.96,;7,-14.73,;8.34,-17.03,;7.01,-16.26,;8.34,-18.57,;9.67,-19.35,;11,-18.57,;12.32,-19.35,;13.66,-18.59,;12.31,-20.89,;10.97,-21.64,;10.96,-23.18,;12.29,-23.96,;12.28,-25.51,;13.63,-23.19,;13.64,-21.66,;14.97,-20.89,)|
Show InChI InChI=1S/C20H11F4N3O/c21-10-4-5-11(15(24)8-10)19-12-6-7-18(28)27(16(12)9-17(25)26-19)20-13(22)2-1-3-14(20)23/h1-9H,(H2,25,26)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50317582
PNG
(CHEMBL1096830 | methyl 4-(6-(2,4-difluorophenyl)-2...)
Show SMILES COC(=O)c1cc(F)c(c(F)c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(27.64,-9.08,;27.64,-10.62,;26.31,-11.39,;24.97,-10.62,;26.31,-12.93,;27.65,-13.7,;27.65,-15.24,;28.98,-16.01,;26.31,-16.01,;24.98,-15.25,;23.65,-16.02,;24.97,-13.71,;26.31,-17.55,;27.64,-18.33,;28.96,-17.56,;30.29,-18.32,;30.29,-19.86,;28.96,-20.63,;28.96,-22.17,;27.62,-22.94,;27.62,-24.48,;28.96,-25.25,;28.96,-26.79,;30.29,-24.47,;30.29,-22.94,;31.62,-22.16,;27.63,-19.86,;26.31,-20.63,;24.98,-19.87,;24.98,-18.33,;23.64,-17.56,)|
Show InChI InChI=1S/C23H13F4NO3/c1-31-23(30)12-9-16(26)21(17(27)10-12)22-19-4-2-3-18(28(19)8-7-20(22)29)14-6-5-13(24)11-15(14)25/h2-11H,1H3
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50317580
PNG
(4-(6-(2,4-difluorophenyl)-2-oxo-2H-quinolizin-1-yl...)
Show SMILES Fc1ccc(c(F)c1)-c1cccc2c(-c3c(F)cc(cc3F)C#N)c(=O)ccn12 |(-4.26,-27.22,;-4.26,-25.67,;-5.59,-24.9,;-5.59,-23.36,;-4.25,-22.59,;-2.92,-23.36,;-1.59,-22.59,;-2.92,-24.9,;-4.25,-21.05,;-2.92,-20.29,;-2.92,-18.74,;-4.25,-17.98,;-5.58,-18.75,;-6.91,-17.97,;-6.91,-16.43,;-5.57,-15.66,;-4.23,-16.43,;-5.57,-14.12,;-6.9,-13.35,;-8.24,-14.13,;-8.24,-15.66,;-9.57,-16.44,;-6.91,-11.8,;-6.91,-10.26,;-8.24,-18.75,;-9.57,-17.98,;-8.24,-20.29,;-6.91,-21.05,;-5.58,-20.29,)|
Show InChI InChI=1S/C22H10F4N2O/c23-13-4-5-14(15(24)10-13)18-2-1-3-19-22(20(29)6-7-28(18)19)21-16(25)8-12(11-27)9-17(21)26/h1-10H
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM15241
PNG
(1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(p...)
Show SMILES Fc1ccc(c(F)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)N1CCNCC1
Show InChI InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50317584
PNG
(1-(2,6-difluoro-4-(1,3,4-oxadiazol-2-yl)phenyl)-6-...)
Show SMILES Fc1ccc(c(F)c1)-c1cccc2c(-c3c(F)cc(cc3F)-c3nnco3)c(=O)ccn12 |(13.24,-49.18,;13.24,-47.64,;11.91,-46.86,;11.91,-45.32,;13.25,-44.56,;14.58,-45.32,;15.91,-44.55,;14.58,-46.86,;13.25,-43.02,;14.58,-42.25,;14.57,-40.71,;13.25,-39.95,;11.92,-40.71,;10.59,-39.94,;10.59,-38.4,;11.93,-37.63,;13.26,-38.4,;11.93,-36.09,;10.6,-35.32,;9.26,-36.1,;9.26,-37.63,;7.93,-38.41,;10.6,-33.77,;11.84,-32.86,;11.37,-31.4,;9.83,-31.4,;9.35,-32.87,;9.26,-40.71,;7.93,-39.95,;9.26,-42.25,;10.59,-43.02,;11.92,-42.25,)|
Show InChI InChI=1S/C23H11F4N3O2/c24-13-4-5-14(15(25)10-13)18-2-1-3-19-22(20(31)6-7-30(18)19)21-16(26)8-12(9-17(21)27)23-29-28-11-32-23/h1-11H
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n/an/a 5.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50317585
PNG
(1-(4-(5-amino-1,3,4-oxadiazol-2-yl)-2,6-difluoroph...)
Show SMILES Nc1nnc(o1)-c1cc(F)c(c(F)c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(24.64,-30.2,;25.55,-31.45,;27.09,-31.45,;27.57,-32.91,;26.32,-33.82,;25.07,-32.92,;26.32,-35.37,;27.65,-36.14,;27.65,-37.68,;28.99,-38.45,;26.32,-38.45,;24.99,-37.68,;23.65,-38.45,;24.98,-36.14,;26.32,-39.98,;27.64,-40.76,;28.97,-40,;30.3,-40.76,;30.3,-42.3,;28.97,-43.07,;28.97,-44.6,;27.63,-45.37,;27.63,-46.91,;28.96,-47.68,;28.96,-49.22,;30.3,-46.91,;30.3,-45.37,;31.63,-44.6,;27.64,-42.3,;26.32,-43.06,;24.99,-42.3,;24.99,-40.76,;23.65,-40,)|
Show InChI InChI=1S/C23H12F4N4O2/c24-12-4-5-13(14(25)10-12)17-2-1-3-18-21(19(32)6-7-31(17)18)20-15(26)8-11(9-16(20)27)22-29-30-23(28)33-22/h1-10H,(H2,28,30)
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n/an/a 6.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50317579
PNG
(6-(2,4-difluorophenyl)-1-(2,6-difluorophenyl)-2H-q...)
Show SMILES Fc1ccc(c(F)c1)-c1cccc2c(-c3c(F)cccc3F)c(=O)ccn12 |(29.65,-6.7,;29.65,-5.16,;28.31,-4.39,;28.31,-2.85,;29.65,-2.08,;30.98,-2.84,;32.31,-2.07,;30.99,-4.38,;29.65,-.54,;30.98,.23,;30.98,1.77,;29.65,2.53,;28.33,1.77,;27,2.55,;27,4.09,;28.33,4.85,;29.67,4.08,;28.33,6.39,;27,7.17,;25.66,6.39,;25.67,4.85,;24.33,4.08,;25.67,1.77,;24.33,2.53,;25.67,.23,;27,-.54,;28.32,.23,)|
Show InChI InChI=1S/C21H11F4NO/c22-12-7-8-13(16(25)11-12)17-5-2-6-18-21(19(27)9-10-26(17)18)20-14(23)3-1-4-15(20)24/h1-11H
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n/an/a 7.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50317586
PNG
(1-(2,6-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)p...)
Show SMILES Cc1noc(n1)-c1cc(F)c(c(F)c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(-6.22,6.86,;-7.12,5.61,;-8.66,5.61,;-9.14,4.14,;-7.89,3.24,;-6.64,4.15,;-7.89,1.69,;-6.56,.92,;-6.56,-.62,;-5.22,-1.39,;-7.89,-1.39,;-9.22,-.62,;-10.56,-1.4,;-9.23,.91,;-7.9,-2.92,;-6.57,-3.7,;-5.24,-2.94,;-3.92,-3.7,;-3.91,-5.24,;-5.24,-6.01,;-5.24,-7.54,;-6.58,-8.31,;-6.58,-9.85,;-5.25,-10.62,;-5.25,-12.16,;-3.91,-9.85,;-3.91,-8.31,;-2.58,-7.54,;-6.57,-5.24,;-7.9,-6,;-9.22,-5.24,;-9.22,-3.7,;-10.56,-2.94,)|
Show InChI InChI=1S/C24H13F4N3O2/c1-12-29-24(33-30-12)13-9-17(27)22(18(28)10-13)23-20-4-2-3-19(31(20)8-7-21(23)32)15-6-5-14(25)11-16(15)26/h2-11H,1H3
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n/an/a 8.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50317588
PNG
(6-(2,4-difluorophenyl)-1-(2-fluoro-5-(5-methyl-1,3...)
Show SMILES Cc1nnc(o1)-c1ccc(F)c(c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(31.09,6.57,;30.64,5.09,;31.57,3.86,;30.68,2.6,;29.21,3.05,;29.18,4.59,;27.88,2.28,;26.54,3.06,;25.2,2.28,;25.21,.74,;23.87,-.03,;26.54,-.02,;27.87,.74,;26.54,-1.56,;27.87,-2.34,;29.19,-1.58,;30.52,-2.34,;30.52,-3.88,;29.19,-4.65,;29.19,-6.19,;27.85,-6.96,;27.85,-8.5,;29.19,-9.27,;29.19,-10.81,;30.53,-8.49,;30.52,-6.95,;31.85,-6.18,;27.86,-3.88,;26.54,-4.65,;25.21,-3.88,;25.21,-2.34,;23.87,-1.58,)|
Show InChI InChI=1S/C24H14F3N3O2/c1-13-28-29-24(32-13)14-5-8-18(26)17(11-14)23-21-4-2-3-20(30(21)10-9-22(23)31)16-7-6-15(25)12-19(16)27/h2-12H,1H3
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50317583
PNG
(1-(2,6-difluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)p...)
Show SMILES Cc1nnc(o1)-c1cc(F)c(c(F)c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(-7.52,-29.92,;-6.62,-31.17,;-5.08,-31.17,;-4.6,-32.63,;-5.84,-33.54,;-7.09,-32.63,;-5.85,-35.08,;-4.51,-35.86,;-4.51,-37.39,;-3.18,-38.17,;-5.85,-38.16,;-7.18,-37.4,;-8.51,-38.17,;-7.19,-35.86,;-5.85,-39.7,;-4.52,-40.48,;-3.2,-39.71,;-1.87,-40.47,;-1.87,-42.02,;-3.2,-42.78,;-3.2,-44.32,;-4.53,-45.09,;-4.54,-46.63,;-3.2,-47.4,;-3.2,-48.94,;-1.86,-46.62,;-1.87,-45.09,;-.54,-44.31,;-4.52,-42.02,;-5.85,-42.78,;-7.18,-42.02,;-7.18,-40.48,;-8.52,-39.71,)|
Show InChI InChI=1S/C24H13F4N3O2/c1-12-29-30-24(33-12)13-9-17(27)22(18(28)10-13)23-20-4-2-3-19(31(20)8-7-21(23)32)15-6-5-14(25)11-16(15)26/h2-11H,1H3
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50317587
PNG
(6-(2,4-difluorophenyl)-1-(2-fluoro-5-(1,3,4-oxadia...)
Show SMILES Fc1ccc(c(F)c1)-c1cccc2c(-c3cc(ccc3F)-c3nnco3)c(=O)ccn12 |(12.42,-9.58,;12.42,-8.04,;11.08,-7.27,;11.09,-5.73,;12.43,-4.96,;13.76,-5.73,;15.09,-4.95,;13.76,-7.26,;12.43,-3.42,;13.76,-2.65,;13.75,-1.11,;12.42,-.35,;11.1,-1.11,;9.77,-.33,;9.77,1.21,;11.11,1.97,;11.11,3.51,;9.77,4.29,;8.43,3.51,;8.44,1.97,;7.11,1.2,;12.44,4.28,;13.91,3.83,;14.8,5.09,;13.87,6.32,;12.42,5.83,;8.44,-1.11,;7.1,-.35,;8.44,-2.65,;9.77,-3.42,;11.1,-2.65,)|
Show InChI InChI=1S/C23H12F3N3O2/c24-14-5-6-15(18(26)11-14)19-2-1-3-20-22(21(30)8-9-29(19)20)16-10-13(4-7-17(16)25)23-28-27-12-31-23/h1-12H
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n/an/a 14.7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50317581
PNG
(4-(6-(2,4-difluorophenyl)-2-oxo-2H-quinolizin-1-yl...)
Show SMILES NC(=O)c1cc(F)c(c(F)c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(11.61,-11.1,;10.28,-11.88,;8.94,-11.11,;10.28,-13.42,;11.62,-14.19,;11.62,-15.73,;12.95,-16.5,;10.28,-16.5,;8.95,-15.73,;7.62,-16.51,;8.94,-14.2,;10.28,-18.04,;11.61,-18.82,;12.93,-18.05,;14.26,-18.81,;14.26,-20.35,;12.93,-21.12,;12.93,-22.66,;11.59,-23.43,;11.59,-24.97,;12.93,-25.74,;12.93,-27.28,;14.27,-24.96,;14.26,-23.43,;15.59,-22.65,;11.61,-20.35,;10.28,-21.12,;8.95,-20.36,;8.95,-18.82,;7.61,-18.05,)|
Show InChI InChI=1S/C22H12F4N2O2/c23-12-4-5-13(14(24)10-12)17-2-1-3-18-21(19(29)6-7-28(17)18)20-15(25)8-11(22(27)30)9-16(20)26/h1-10H,(H2,27,30)
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38alpha after 3 hrs by SPA method


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50317586
PNG
(1-(2,6-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)p...)
Show SMILES Cc1noc(n1)-c1cc(F)c(c(F)c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(-6.22,6.86,;-7.12,5.61,;-8.66,5.61,;-9.14,4.14,;-7.89,3.24,;-6.64,4.15,;-7.89,1.69,;-6.56,.92,;-6.56,-.62,;-5.22,-1.39,;-7.89,-1.39,;-9.22,-.62,;-10.56,-1.4,;-9.23,.91,;-7.9,-2.92,;-6.57,-3.7,;-5.24,-2.94,;-3.92,-3.7,;-3.91,-5.24,;-5.24,-6.01,;-5.24,-7.54,;-6.58,-8.31,;-6.58,-9.85,;-5.25,-10.62,;-5.25,-12.16,;-3.91,-9.85,;-3.91,-8.31,;-2.58,-7.54,;-6.57,-5.24,;-7.9,-6,;-9.22,-5.24,;-9.22,-3.7,;-10.56,-2.94,)|
Show InChI InChI=1S/C24H13F4N3O2/c1-12-29-24(33-30-12)13-9-17(27)22(18(28)10-13)23-20-4-2-3-19(31(20)8-7-21(23)32)15-6-5-14(25)11-16(15)26/h2-11H,1H3
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activation of PXR


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50317585
PNG
(1-(4-(5-amino-1,3,4-oxadiazol-2-yl)-2,6-difluoroph...)
Show SMILES Nc1nnc(o1)-c1cc(F)c(c(F)c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(24.64,-30.2,;25.55,-31.45,;27.09,-31.45,;27.57,-32.91,;26.32,-33.82,;25.07,-32.92,;26.32,-35.37,;27.65,-36.14,;27.65,-37.68,;28.99,-38.45,;26.32,-38.45,;24.99,-37.68,;23.65,-38.45,;24.98,-36.14,;26.32,-39.98,;27.64,-40.76,;28.97,-40,;30.3,-40.76,;30.3,-42.3,;28.97,-43.07,;28.97,-44.6,;27.63,-45.37,;27.63,-46.91,;28.96,-47.68,;28.96,-49.22,;30.3,-46.91,;30.3,-45.37,;31.63,-44.6,;27.64,-42.3,;26.32,-43.06,;24.99,-42.3,;24.99,-40.76,;23.65,-40,)|
Show InChI InChI=1S/C23H12F4N4O2/c24-12-4-5-13(14(25)10-12)17-2-1-3-18-21(19(32)6-7-31(17)18)20-15(26)8-11(9-16(20)27)22-29-30-23(28)33-22/h1-10H,(H2,28,30)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activation of PXR


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50317584
PNG
(1-(2,6-difluoro-4-(1,3,4-oxadiazol-2-yl)phenyl)-6-...)
Show SMILES Fc1ccc(c(F)c1)-c1cccc2c(-c3c(F)cc(cc3F)-c3nnco3)c(=O)ccn12 |(13.24,-49.18,;13.24,-47.64,;11.91,-46.86,;11.91,-45.32,;13.25,-44.56,;14.58,-45.32,;15.91,-44.55,;14.58,-46.86,;13.25,-43.02,;14.58,-42.25,;14.57,-40.71,;13.25,-39.95,;11.92,-40.71,;10.59,-39.94,;10.59,-38.4,;11.93,-37.63,;13.26,-38.4,;11.93,-36.09,;10.6,-35.32,;9.26,-36.1,;9.26,-37.63,;7.93,-38.41,;10.6,-33.77,;11.84,-32.86,;11.37,-31.4,;9.83,-31.4,;9.35,-32.87,;9.26,-40.71,;7.93,-39.95,;9.26,-42.25,;10.59,-43.02,;11.92,-42.25,)|
Show InChI InChI=1S/C23H11F4N3O2/c24-13-4-5-14(15(25)10-13)18-2-1-3-19-22(20(31)6-7-30(18)19)21-16(26)8-12(9-17(21)27)23-29-28-11-32-23/h1-11H
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activation of PXR


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50317583
PNG
(1-(2,6-difluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)p...)
Show SMILES Cc1nnc(o1)-c1cc(F)c(c(F)c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(-7.52,-29.92,;-6.62,-31.17,;-5.08,-31.17,;-4.6,-32.63,;-5.84,-33.54,;-7.09,-32.63,;-5.85,-35.08,;-4.51,-35.86,;-4.51,-37.39,;-3.18,-38.17,;-5.85,-38.16,;-7.18,-37.4,;-8.51,-38.17,;-7.19,-35.86,;-5.85,-39.7,;-4.52,-40.48,;-3.2,-39.71,;-1.87,-40.47,;-1.87,-42.02,;-3.2,-42.78,;-3.2,-44.32,;-4.53,-45.09,;-4.54,-46.63,;-3.2,-47.4,;-3.2,-48.94,;-1.86,-46.62,;-1.87,-45.09,;-.54,-44.31,;-4.52,-42.02,;-5.85,-42.78,;-7.18,-42.02,;-7.18,-40.48,;-8.52,-39.71,)|
Show InChI InChI=1S/C24H13F4N3O2/c1-12-29-30-24(33-12)13-9-17(27)22(18(28)10-13)23-20-4-2-3-19(31(20)8-7-21(23)32)15-6-5-14(25)11-16(15)26/h2-11H,1H3
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activation of PXR


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50317582
PNG
(CHEMBL1096830 | methyl 4-(6-(2,4-difluorophenyl)-2...)
Show SMILES COC(=O)c1cc(F)c(c(F)c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(27.64,-9.08,;27.64,-10.62,;26.31,-11.39,;24.97,-10.62,;26.31,-12.93,;27.65,-13.7,;27.65,-15.24,;28.98,-16.01,;26.31,-16.01,;24.98,-15.25,;23.65,-16.02,;24.97,-13.71,;26.31,-17.55,;27.64,-18.33,;28.96,-17.56,;30.29,-18.32,;30.29,-19.86,;28.96,-20.63,;28.96,-22.17,;27.62,-22.94,;27.62,-24.48,;28.96,-25.25,;28.96,-26.79,;30.29,-24.47,;30.29,-22.94,;31.62,-22.16,;27.63,-19.86,;26.31,-20.63,;24.98,-19.87,;24.98,-18.33,;23.64,-17.56,)|
Show InChI InChI=1S/C23H13F4NO3/c1-31-23(30)12-9-16(26)21(17(27)10-12)22-19-4-2-3-18(28(19)8-7-20(22)29)14-6-5-13(24)11-15(14)25/h2-11H,1H3
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activation of PXR


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50317581
PNG
(4-(6-(2,4-difluorophenyl)-2-oxo-2H-quinolizin-1-yl...)
Show SMILES NC(=O)c1cc(F)c(c(F)c1)-c1c2cccc(-c3ccc(F)cc3F)n2ccc1=O |(11.61,-11.1,;10.28,-11.88,;8.94,-11.11,;10.28,-13.42,;11.62,-14.19,;11.62,-15.73,;12.95,-16.5,;10.28,-16.5,;8.95,-15.73,;7.62,-16.51,;8.94,-14.2,;10.28,-18.04,;11.61,-18.82,;12.93,-18.05,;14.26,-18.81,;14.26,-20.35,;12.93,-21.12,;12.93,-22.66,;11.59,-23.43,;11.59,-24.97,;12.93,-25.74,;12.93,-27.28,;14.27,-24.96,;14.26,-23.43,;15.59,-22.65,;11.61,-20.35,;10.28,-21.12,;8.95,-20.36,;8.95,-18.82,;7.61,-18.05,)|
Show InChI InChI=1S/C22H12F4N2O2/c23-12-4-5-13(14(24)10-12)17-2-1-3-18-21(19(29)6-7-28(17)18)20-15(25)8-11(22(27)30)9-16(20)26/h1-10H,(H2,27,30)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activation of PXR


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50317580
PNG
(4-(6-(2,4-difluorophenyl)-2-oxo-2H-quinolizin-1-yl...)
Show SMILES Fc1ccc(c(F)c1)-c1cccc2c(-c3c(F)cc(cc3F)C#N)c(=O)ccn12 |(-4.26,-27.22,;-4.26,-25.67,;-5.59,-24.9,;-5.59,-23.36,;-4.25,-22.59,;-2.92,-23.36,;-1.59,-22.59,;-2.92,-24.9,;-4.25,-21.05,;-2.92,-20.29,;-2.92,-18.74,;-4.25,-17.98,;-5.58,-18.75,;-6.91,-17.97,;-6.91,-16.43,;-5.57,-15.66,;-4.23,-16.43,;-5.57,-14.12,;-6.9,-13.35,;-8.24,-14.13,;-8.24,-15.66,;-9.57,-16.44,;-6.91,-11.8,;-6.91,-10.26,;-8.24,-18.75,;-9.57,-17.98,;-8.24,-20.29,;-6.91,-21.05,;-5.58,-20.29,)|
Show InChI InChI=1S/C22H10F4N2O/c23-13-4-5-14(15(24)10-13)18-2-1-3-19-22(20(29)6-7-28(18)19)21-16(25)8-12(11-27)9-17(21)26/h1-10H
PDB

UniProtKB/SwissProt

antibodypedia
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Article
PubMed
n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activation of PXR


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50317579
PNG
(6-(2,4-difluorophenyl)-1-(2,6-difluorophenyl)-2H-q...)
Show SMILES Fc1ccc(c(F)c1)-c1cccc2c(-c3c(F)cccc3F)c(=O)ccn12 |(29.65,-6.7,;29.65,-5.16,;28.31,-4.39,;28.31,-2.85,;29.65,-2.08,;30.98,-2.84,;32.31,-2.07,;30.99,-4.38,;29.65,-.54,;30.98,.23,;30.98,1.77,;29.65,2.53,;28.33,1.77,;27,2.55,;27,4.09,;28.33,4.85,;29.67,4.08,;28.33,6.39,;27,7.17,;25.66,6.39,;25.67,4.85,;24.33,4.08,;25.67,1.77,;24.33,2.53,;25.67,.23,;27,-.54,;28.32,.23,)|
Show InChI InChI=1S/C21H11F4NO/c22-12-7-8-13(16(25)11-12)17-5-2-6-18-21(19(27)9-10-26(17)18)20-14(23)3-1-4-15(20)24/h1-11H
PDB

UniProtKB/SwissProt

antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 3.30E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activation of PXR


Bioorg Med Chem Lett 20: 2765-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.069
BindingDB Entry DOI: 10.7270/Q23T9HCC
More data for this
Ligand-Target Pair