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Compile Data Set for Download or QSAR

Found 258 hits with Last Name = 'natarajan' and Initial = 'sr'   
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))
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))
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))
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))
BDBM17061
PNG
(1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-[1...)
Show SMILES CC(C)N1CCC(CC1)c1cc2N(C(=O)NCc2c(c1)-c1ccc(F)cc1F)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H27Cl2F2N3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(31)14-25(20)32)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)
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n/an/a 0.200n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17060
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)C1CCNCC1
Show InChI InChI=1S/C25H21Cl2F2N3O/c26-20-2-1-3-21(27)24(20)32-23-11-15(14-6-8-30-9-7-14)10-18(19(23)13-31-25(32)33)17-5-4-16(28)12-22(17)29/h1-5,10-12,14,30H,6-9,13H2,(H,31,33)
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n/an/a 0.200n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50421140
PNG
(CHEMBL2088591)
Show SMILES COc1ccc(cc1-c1c2ccc(Oc3ccc(F)cc3F)nn2ccc1=O)-c1nnc(C)o1 |(33.77,-46.54,;35.1,-47.32,;36.43,-46.55,;36.44,-45,;37.77,-44.23,;39.1,-45,;39.11,-46.55,;37.77,-47.32,;37.77,-48.85,;39.1,-49.62,;40.42,-48.85,;41.75,-49.61,;41.75,-51.14,;43.09,-51.91,;43.1,-53.45,;41.76,-54.22,;41.77,-55.76,;43.1,-56.53,;43.11,-58.07,;44.44,-55.74,;44.43,-54.21,;45.76,-53.43,;40.43,-51.91,;39.1,-51.15,;37.77,-51.93,;36.43,-51.16,;36.43,-49.62,;35.1,-48.85,;40.36,-44.1,;41.82,-44.58,;42.73,-43.34,;41.83,-42.09,;42.31,-40.63,;40.36,-42.56,)|
Show InChI InChI=1S/C24H16F2N4O4/c1-13-27-28-24(33-13)14-3-6-20(32-2)16(11-14)23-18-5-8-22(29-30(18)10-9-19(23)31)34-21-7-4-15(25)12-17(21)26/h3-12H,1-2H3
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n/an/a 0.330n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay


Bioorg Med Chem Lett 22: 5979-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.035
BindingDB Entry DOI: 10.7270/Q28P61S0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17081
PNG
(5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-({8-me...)
Show SMILES CN1C2CCC1CC(C2)Nc1nc2N(C(=O)NCc2c(n1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl3N6O/c1-34-15-9-10-16(34)12-14(11-15)31-25-32-22(17-5-2-3-6-19(17)27)18-13-30-26(36)35(24(18)33-25)23-20(28)7-4-8-21(23)29/h2-8,14-16H,9-13H2,1H3,(H,30,36)(H,31,32,33)
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n/an/a 0.5n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17074
PNG
(5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-{4-[2-...)
Show SMILES CN(C)CCN1CCN(CC1)c1nc2N(C(=O)NCc2c(n1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H28Cl3N7O/c1-33(2)10-11-34-12-14-35(15-13-34)25-31-22(17-6-3-4-7-19(17)27)18-16-30-26(37)36(24(18)32-25)23-20(28)8-5-9-21(23)29/h3-9H,10-16H2,1-2H3,(H,30,37)
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n/an/a 0.5n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50476040
PNG
(CHEMBL219796)
Show SMILES CNc1cc2n(-c3c(F)cccc3F)c(=O)ccc2c(n1)-c1ccc(F)cc1F |(30.74,-17.07,;29.41,-16.3,;28.07,-17.06,;26.74,-16.29,;25.42,-17.05,;24.08,-16.29,;24.08,-14.75,;25.42,-13.98,;26.75,-14.74,;25.41,-12.43,;24.07,-11.66,;22.75,-12.43,;22.74,-13.98,;21.41,-14.75,;22.75,-17.05,;21.41,-16.28,;22.74,-18.59,;24.07,-19.37,;25.4,-18.59,;26.73,-19.37,;28.06,-18.61,;26.72,-20.91,;25.38,-21.66,;25.36,-23.2,;26.69,-23.98,;26.69,-25.52,;28.04,-23.21,;28.04,-21.68,;29.38,-20.91,)|
Show InChI InChI=1S/C21H13F4N3O/c1-26-18-10-17-13(20(27-18)12-6-5-11(22)9-16(12)25)7-8-19(29)28(17)21-14(23)3-2-4-15(21)24/h2-10H,1H3,(H,26,27)
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n/an/a 0.510n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38


Bioorg Med Chem Lett 16: 5468-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.084
BindingDB Entry DOI: 10.7270/Q2HT2S35
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50421137
PNG
(CHEMBL2088588)
Show SMILES COC(=O)c1ccc(OC)c(c1)-c1c2ccc(Oc3ccc(F)cc3F)nn2ccc1=O |(7.25,-42.41,;5.92,-43.19,;4.58,-42.42,;4.58,-40.88,;3.25,-43.2,;1.92,-42.43,;.59,-43.21,;.59,-44.75,;-.75,-45.52,;-2.08,-44.75,;1.92,-45.52,;3.26,-44.75,;1.92,-47.06,;3.25,-47.82,;4.57,-47.05,;5.9,-47.81,;5.91,-49.35,;7.24,-50.11,;7.25,-51.65,;5.91,-52.42,;5.92,-53.96,;7.26,-54.73,;7.26,-56.27,;8.59,-53.95,;8.58,-52.41,;9.91,-51.63,;4.58,-50.12,;3.25,-49.35,;1.92,-50.14,;.59,-49.36,;.59,-47.83,;-.75,-47.05,)|
Show InChI InChI=1S/C23H16F2N2O5/c1-30-19-6-3-13(23(29)31-2)11-15(19)22-17-5-8-21(26-27(17)10-9-18(22)28)32-20-7-4-14(24)12-16(20)25/h3-12H,1-2H3
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n/an/a 0.580n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay


Bioorg Med Chem Lett 22: 5979-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.035
BindingDB Entry DOI: 10.7270/Q28P61S0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50421141
PNG
(CHEMBL2088578)
Show SMILES COC(=O)c1ccc(C=C)c(c1)-c1c2ccc(Oc3ccc(F)cc3F)nn2ccc1=O |(46,-11.48,;44.67,-12.26,;43.33,-11.49,;43.33,-9.95,;42,-12.27,;40.67,-11.5,;39.34,-12.27,;39.34,-13.82,;38,-14.59,;36.67,-13.82,;40.67,-14.59,;42.01,-13.82,;40.67,-16.12,;42,-16.89,;43.32,-16.12,;44.65,-16.88,;44.65,-18.42,;45.99,-19.18,;46,-20.72,;44.66,-21.49,;44.67,-23.03,;46.01,-23.8,;46.01,-25.34,;47.34,-23.01,;47.33,-21.48,;48.66,-20.7,;43.33,-19.18,;42,-18.42,;40.67,-19.2,;39.33,-18.43,;39.34,-16.89,;38,-16.12,)|
Show InChI InChI=1S/C24H16F2N2O4/c1-3-14-4-5-15(24(30)31-2)12-17(14)23-19-7-9-22(27-28(19)11-10-20(23)29)32-21-8-6-16(25)13-18(21)26/h3-13H,1H2,2H3
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n/an/a 0.580n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay


Bioorg Med Chem Lett 22: 5979-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.035
BindingDB Entry DOI: 10.7270/Q28P61S0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)
BDBM50222094
PNG
(CHEMBL96305)
Show SMILES Fc1ccc(Sc2nc3CNC(=O)N(c3cc2N2CC3CC2CN3)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1S/C24H19Cl2F2N5OS/c25-15-2-1-3-16(26)22(15)33-19-8-20(32-11-13-7-14(32)9-29-13)23(31-18(19)10-30-24(33)34)35-21-5-4-12(27)6-17(21)28/h1-6,8,13-14,29H,7,9-11H2,(H,30,34)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse Mitogen-activated protein kinase p38


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)
BDBM50222105
PNG
(CHEMBL92814)
Show SMILES CN(C)CCN1CCN(CC1)c1cc2N(C(=O)NCc2nc1Sc1ccc(F)cc1F)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H28Cl2F2N6OS/c1-34(2)8-9-35-10-12-36(13-11-35)23-15-22-21(33-26(23)39-24-7-6-17(30)14-20(24)31)16-32-27(38)37(22)25-18(28)4-3-5-19(25)29/h3-7,14-15H,8-13,16H2,1-2H3,(H,32,38)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse Mitogen-activated protein kinase p38


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
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))
BDBM17082
PNG
(5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-{[1-(p...)
Show SMILES CC(C)N1CCC(CC1)Nc1nc2N(C(=O)NCc2c(n1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H27Cl3N6O/c1-15(2)34-12-10-16(11-13-34)31-25-32-22(17-6-3-4-7-19(17)27)18-14-30-26(36)35(24(18)33-25)23-20(28)8-5-9-21(23)29/h3-9,15-16H,10-14H2,1-2H3,(H,30,36)(H,31,32,33)
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n/an/a 0.600n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(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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n/an/a 0.690n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38


Bioorg Med Chem Lett 16: 5468-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.084
BindingDB Entry DOI: 10.7270/Q2HT2S35
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222105
PNG
(CHEMBL92814)
Show SMILES CN(C)CCN1CCN(CC1)c1cc2N(C(=O)NCc2nc1Sc1ccc(F)cc1F)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H28Cl2F2N6OS/c1-34(2)8-9-35-10-12-36(13-11-35)23-15-22-21(33-26(23)39-24-7-6-17(30)14-20(24)31)16-32-27(38)37(22)25-18(28)4-3-5-19(25)29/h3-7,14-15H,8-13,16H2,1-2H3,(H,32,38)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Anti human TNF-alpha activity determined through TNF-alpha release was measured in the supernatants by ELISA


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17083
PNG
(5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(2,2,...)
Show SMILES CC1(C)CC(CC(C)(C)N1)Nc1nc2N(C(=O)NCc2c(n1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H29Cl3N6O/c1-26(2)12-15(13-27(3,4)35-26)32-24-33-21(16-8-5-6-9-18(16)28)17-14-31-25(37)36(23(17)34-24)22-19(29)10-7-11-20(22)30/h5-11,15,35H,12-14H2,1-4H3,(H,31,37)(H,32,33,34)
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n/an/a 0.700n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17068
PNG
(5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(2,2-...)
Show SMILES CC(C)(C)CNc1nc2N(C(=O)NCc2c(n1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C23H22Cl3N5O/c1-23(2,3)12-28-21-29-18(13-7-4-5-8-15(13)24)14-11-27-22(32)31(20(14)30-21)19-16(25)9-6-10-17(19)26/h4-10H,11-12H2,1-3H3,(H,27,32)(H,28,29,30)
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n/an/a 0.800n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17056
PNG
(5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methox...)
Show SMILES COc1cc2N(C(=O)NCc2c(c1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C21H15Cl3N2O2/c1-28-12-9-14(13-5-2-3-6-16(13)22)15-11-25-21(27)26(19(15)10-12)20-17(23)7-4-8-18(20)24/h2-10H,11H2,1H3,(H,25,27)
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n/an/a 1n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17075
PNG
(5-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)-7-{4...)
Show SMILES CN(C)CCN1CCN(CC1)c1nc2N(C(=O)NCc2c(n1)-c1ccc(Cl)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H27Cl4N7O/c1-34(2)8-9-35-10-12-36(13-11-35)25-32-22(17-7-6-16(27)14-21(17)30)18-15-31-26(38)37(24(18)33-25)23-19(28)4-3-5-20(23)29/h3-7,14H,8-13,15H2,1-2H3,(H,31,38)
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n/an/a 1n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17067
PNG
(5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(propa...)
Show SMILES CC(C)Nc1nc2N(C(=O)NCc2c(n1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C21H18Cl3N5O/c1-11(2)26-20-27-17(12-6-3-4-7-14(12)22)13-10-25-21(30)29(19(13)28-20)18-15(23)8-5-9-16(18)24/h3-9,11H,10H2,1-2H3,(H,25,30)(H,26,27,28)
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n/an/a 1.10n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)
BDBM50222098
PNG
(CHEMBL93161)
Show SMILES Fc1ccc(Sc2nc3CNC(=O)N(c3cc2N2CCN(CCN3CCCC3)CC2)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1S/C29H30Cl2F2N6OS/c30-20-4-3-5-21(31)27(20)39-24-17-25(38-14-12-37(13-15-38)11-10-36-8-1-2-9-36)28(35-23(24)18-34-29(39)40)41-26-7-6-19(32)16-22(26)33/h3-7,16-17H,1-2,8-15,18H2,(H,34,40)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse Mitogen-activated protein kinase p38


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222096
PNG
(CHEMBL92648)
Show SMILES Fc1ccc(Sc2nc3CNC(=O)N(c3cc2N2CC3CC2CN3CC2CC2)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1S/C28H25Cl2F2N5OS/c29-19-2-1-3-20(30)26(19)37-23-10-24(36-14-17-9-18(36)13-35(17)12-15-4-5-15)27(34-22(23)11-33-28(37)38)39-25-7-6-16(31)8-21(25)32/h1-3,6-8,10,15,17-18H,4-5,9,11-14H2,(H,33,38)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Anti human TNF-alpha activity determined through TNF-alpha release was measured in the supernatants by ELISA


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17080
PNG
(7-{1-azabicyclo[2.2.2]octan-3-ylamino}-5-(2-chloro...)
Show SMILES Clc1ccccc1-c1nc(NC2CN3CCC2CC3)nc2N(C(=O)NCc12)c1c(Cl)cccc1Cl |(1.29,-3.87,;-.05,-4.64,;-.05,-6.18,;-1.38,-6.95,;-2.71,-6.18,;-2.71,-4.64,;-1.38,-3.87,;-1.38,-2.33,;-.04,-1.57,;-.03,-.03,;1.3,.74,;2.84,.74,;3.68,1.98,;5.44,1.98,;6.41,.71,;5.48,-.48,;3.78,-.48,;5.19,.21,;4.58,.89,;-1.36,.75,;-2.7,-.01,;-4.03,.77,;-5.36,.01,;-6.69,.79,;-5.37,-1.53,;-4.05,-2.31,;-2.71,-1.55,;-4.03,2.31,;-5.36,3.08,;-6.69,2.31,;-5.36,4.62,;-4.03,5.39,;-2.69,4.62,;-2.69,3.08,;-1.36,2.31,)|
Show InChI InChI=1S/C25H23Cl3N6O/c26-17-5-2-1-4-15(17)21-16-12-29-25(35)34(22-18(27)6-3-7-19(22)28)23(16)32-24(31-21)30-20-13-33-10-8-14(20)9-11-33/h1-7,14,20H,8-13H2,(H,29,35)(H,30,31,32)
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Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50421127
PNG
(CHEMBL2088582)
Show SMILES COC(=O)c1ccc(F)c(c1)-c1c2ccc(Oc3ccc(F)cc3F)nn2ccc1=O |(41.55,3.13,;41.54,4.67,;40.21,5.43,;40.2,6.97,;38.87,4.66,;37.54,5.42,;36.21,4.65,;36.21,3.11,;34.87,2.34,;37.54,2.34,;38.88,3.11,;37.55,.8,;38.88,.04,;40.19,.8,;41.52,.05,;41.53,-1.49,;42.86,-2.26,;42.87,-3.8,;41.54,-4.57,;41.54,-6.11,;42.88,-6.87,;42.89,-8.41,;44.21,-6.09,;44.2,-4.55,;45.53,-3.78,;40.2,-2.26,;38.88,-1.5,;37.54,-2.28,;36.21,-1.51,;36.21,.03,;34.88,.8,)|
Show InChI InChI=1S/C22H13F3N2O4/c1-30-22(29)12-2-4-15(24)14(10-12)21-17-5-7-20(26-27(17)9-8-18(21)28)31-19-6-3-13(23)11-16(19)25/h2-11H,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay


Bioorg Med Chem Lett 22: 5979-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.035
BindingDB Entry DOI: 10.7270/Q28P61S0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222108
PNG
(CHEMBL93028)
Show SMILES CCN1CC2CC1CN2c1cc2N(C(=O)NCc2nc1Sc1ccc(F)cc1F)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H23Cl2F2N5OS/c1-2-33-12-16-9-15(33)13-34(16)22-10-21-20(32-25(22)37-23-7-6-14(29)8-19(23)30)11-31-26(36)35(21)24-17(27)4-3-5-18(24)28/h3-8,10,15-16H,2,9,11-13H2,1H3,(H,31,36)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Anti human TNF-alpha activity determined through TNF-alpha release was measured in the supernatants by ELISA


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
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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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 11/12/13/14


(Homo sapiens (Human))
BDBM50476039
PNG
(CHEMBL219869)
Show SMILES Fc1ccc(c(F)c1)-c1nccc2n(-c3c(Cl)cccc3Cl)c(=O)ccc12 |(-3.59,-7.74,;-3.58,-6.2,;-4.91,-5.42,;-4.9,-3.88,;-3.55,-3.12,;-2.23,-3.89,;-.89,-3.13,;-2.23,-5.43,;-3.54,-1.58,;-2.21,-.82,;-2.2,.72,;-3.53,1.49,;-4.86,.73,;-6.19,1.5,;-6.19,3.04,;-7.53,3.81,;-8.86,3.04,;-7.53,5.35,;-6.2,6.12,;-4.86,5.36,;-4.86,3.81,;-3.52,3.04,;-7.53,.73,;-8.86,1.5,;-7.53,-.8,;-6.2,-1.58,;-4.87,-.81,)|
Show InChI InChI=1S/C20H10Cl2F2N2O/c21-14-2-1-3-15(22)20(14)26-17-8-9-25-19(13(17)6-7-18(26)27)12-5-4-11(23)10-16(12)24/h1-10H
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38


Bioorg Med Chem Lett 16: 5468-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.084
BindingDB Entry DOI: 10.7270/Q2HT2S35
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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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 11/12/13/14


(Homo sapiens (Human))
BDBM50222094
PNG
(CHEMBL96305)
Show SMILES Fc1ccc(Sc2nc3CNC(=O)N(c3cc2N2CC3CC2CN3)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1S/C24H19Cl2F2N5OS/c25-15-2-1-3-16(26)22(15)33-19-8-20(32-11-13-7-14(32)9-29-13)23(31-18(19)10-30-24(33)34)35-21-5-4-12(27)6-17(21)28/h1-6,8,13-14,29H,7,9-11H2,(H,30,34)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Anti human TNF-alpha activity determined through TNF-alpha release was measured in the supernatants by ELISA


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222107
PNG
(CHEMBL93650)
Show SMILES CC(C)N1CC2CC1CN2c1cc2N(C(=O)NCc2nc1Sc1ccc(F)cc1F)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H25Cl2F2N5OS/c1-14(2)34-12-17-9-16(34)13-35(17)23-10-22-21(33-26(23)38-24-7-6-15(30)8-20(24)31)11-32-27(37)36(22)25-18(28)4-3-5-19(25)29/h3-8,10,14,16-17H,9,11-13H2,1-2H3,(H,32,37)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Anti human TNF-alpha activity determined through TNF-alpha release was measured in the supernatants by ELISA


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50421138
PNG
(CHEMBL2088589)
Show SMILES CCCNC(=O)c1ccc(OC)c(c1)-c1c2ccc(Oc3ccc(F)cc3F)nn2ccc1=O |(20.21,-42.85,;18.88,-43.63,;17.54,-42.86,;16.21,-43.64,;14.87,-42.87,;14.87,-41.33,;13.54,-43.65,;12.21,-42.89,;10.88,-43.66,;10.88,-45.2,;9.54,-45.97,;8.21,-45.2,;12.21,-45.97,;13.55,-45.2,;12.21,-47.51,;13.54,-48.27,;14.86,-47.51,;16.19,-48.26,;16.2,-49.8,;17.53,-50.56,;17.54,-52.1,;16.2,-52.88,;16.21,-54.41,;17.55,-55.18,;17.55,-56.72,;18.88,-54.4,;18.87,-52.86,;20.2,-52.08,;14.87,-50.57,;13.54,-49.81,;12.21,-50.59,;10.88,-49.81,;10.88,-48.28,;9.54,-47.5,)|
Show InChI InChI=1S/C25H21F2N3O4/c1-3-11-28-25(32)15-4-7-21(33-2)17(13-15)24-19-6-9-23(29-30(19)12-10-20(24)31)34-22-8-5-16(26)14-18(22)27/h4-10,12-14H,3,11H2,1-2H3,(H,28,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay


Bioorg Med Chem Lett 22: 5979-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.035
BindingDB Entry DOI: 10.7270/Q28P61S0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50421139
PNG
(CHEMBL2088590)
Show SMILES COc1ccc(cc1-c1c2ccc(Oc3ccc(F)cc3F)nn2ccc1=O)C(=O)NC1CC1 |(18.95,-46.3,;20.28,-47.07,;21.62,-46.31,;21.62,-44.76,;22.95,-43.99,;24.28,-44.75,;24.29,-46.3,;22.95,-47.08,;22.95,-48.61,;24.28,-49.38,;25.6,-48.61,;26.93,-49.36,;26.94,-50.9,;28.27,-51.67,;28.28,-53.21,;26.94,-53.98,;26.95,-55.52,;28.29,-56.29,;28.3,-57.83,;29.62,-55.5,;29.61,-53.97,;30.94,-53.19,;25.61,-51.67,;24.29,-50.91,;22.95,-51.69,;21.62,-50.92,;21.62,-49.38,;20.29,-48.61,;25.61,-43.98,;25.61,-42.44,;26.95,-44.74,;28.28,-43.97,;29.82,-43.96,;29.04,-42.63,)|
Show InChI InChI=1S/C25H19F2N3O4/c1-33-21-7-2-14(25(32)28-16-4-5-16)12-17(21)24-19-6-9-23(29-30(19)11-10-20(24)31)34-22-8-3-15(26)13-18(22)27/h2-3,6-13,16H,4-5H2,1H3,(H,28,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay


Bioorg Med Chem Lett 22: 5979-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.035
BindingDB Entry DOI: 10.7270/Q28P61S0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50476037
PNG
(CHEMBL218968)
Show SMILES Oc1cc2n(-c3c(F)cccc3F)c(=O)ccc2c(n1)-c1ccc(F)cc1F |(1.5,-17.57,;.16,-18.34,;-1.16,-17.57,;-2.49,-18.33,;-3.83,-17.56,;-3.83,-16.02,;-2.49,-15.25,;-1.16,-16.02,;-2.5,-13.7,;-3.83,-12.94,;-5.16,-13.71,;-5.16,-15.25,;-6.5,-16.02,;-5.16,-18.33,;-6.49,-17.56,;-5.17,-19.86,;-3.83,-20.64,;-2.5,-19.87,;-1.18,-20.64,;.16,-19.88,;-1.19,-22.18,;-2.53,-22.94,;-2.54,-24.48,;-1.21,-25.26,;-1.22,-26.8,;.13,-24.49,;.14,-22.95,;1.47,-22.19,)|
Show InChI InChI=1S/C20H10F4N2O2/c21-10-4-5-11(15(24)8-10)19-12-6-7-18(28)26(16(12)9-17(27)25-19)20-13(22)2-1-3-14(20)23/h1-9H,(H,25,27)
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38


Bioorg Med Chem Lett 16: 5468-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.084
BindingDB Entry DOI: 10.7270/Q2HT2S35
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17069
PNG
(5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-{1H,4H...)
Show SMILES Clc1ccccc1-c1nc(nc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)N1CCc2[nH]ncc2C1
Show InChI InChI=1S/C24H18Cl3N7O/c25-16-5-2-1-4-14(16)20-15-11-28-24(35)34(21-17(26)6-3-7-18(21)27)22(15)31-23(30-20)33-9-8-19-13(12-33)10-29-32-19/h1-7,10H,8-9,11-12H2,(H,28,35)(H,29,32)
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n/an/a 1.90n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222098
PNG
(CHEMBL93161)
Show SMILES Fc1ccc(Sc2nc3CNC(=O)N(c3cc2N2CCN(CCN3CCCC3)CC2)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1S/C29H30Cl2F2N6OS/c30-20-4-3-5-21(31)27(20)39-24-17-25(38-14-12-37(13-15-38)11-10-36-8-1-2-9-36)28(35-23(24)18-34-29(39)40)41-26-7-6-19(32)16-22(26)33/h3-7,16-17H,1-2,8-15,18H2,(H,34,40)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Anti human TNF-alpha activity determined through TNF-alpha release was measured in the supernatants by ELISA


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)
BDBM50222101
PNG
(CHEMBL329635)
Show SMILES Fc1ccc(Sc2nc3CNC(=O)N(c3cc2N2CCOCC2)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1S/C23H18Cl2F2N4O2S/c24-14-2-1-3-15(25)21(14)31-18-11-19(30-6-8-33-9-7-30)22(29-17(18)12-28-23(31)32)34-20-5-4-13(26)10-16(20)27/h1-5,10-11H,6-9,12H2,(H,28,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse Mitogen-activated protein kinase p38


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)
BDBM50222107
PNG
(CHEMBL93650)
Show SMILES CC(C)N1CC2CC1CN2c1cc2N(C(=O)NCc2nc1Sc1ccc(F)cc1F)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H25Cl2F2N5OS/c1-14(2)34-12-17-9-16(34)13-35(17)23-10-22-21(33-26(23)38-24-7-6-15(30)8-20(24)31)11-32-27(37)36(22)25-18(28)4-3-5-19(25)29/h3-8,10,14,16-17H,9,11-13H2,1-2H3,(H,32,37)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse Mitogen-activated protein kinase p38


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 13


(Mus musculus)
BDBM50222109
PNG
(CHEMBL93059)
Show SMILES Fc1ccc(Sc2nc3CNC(=O)N(c3cc2N2CCNCC2)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1S/C23H19Cl2F2N5OS/c24-14-2-1-3-15(25)21(14)32-18-11-19(31-8-6-28-7-9-31)22(30-17(18)12-29-23(32)33)34-20-5-4-13(26)10-16(20)27/h1-5,10-11,28H,6-9,12H2,(H,29,33)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mouse Mitogen-activated protein kinase p38


Bioorg Med Chem Lett 13: 273-6 (2003)


BindingDB Entry DOI: 10.7270/Q2BZ688J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(Mus musculus (mouse))
BDBM16530
PNG
(2-arylpyridazin-3-one, 36 | N-{3-[(2-chlorophenyl)...)
Show SMILES FC(F)(F)C1CCC(CC1)C(=O)NCCCN(c1ccc(=O)n(n1)-c1ccccc1Cl)c1ccccc1Cl |(13.52,-3.17,;12.75,-4.5,;14.08,-5.27,;11.98,-5.84,;11.41,-3.73,;11.41,-2.19,;10.08,-1.42,;8.74,-2.19,;8.74,-3.73,;10.08,-4.5,;7.41,-1.42,;7.41,.12,;6.08,-2.19,;4.74,-1.42,;3.41,-2.19,;2.08,-1.42,;.74,-2.19,;-.59,-1.42,;-1.92,-2.19,;-3.26,-1.42,;-3.26,.12,;-4.59,.89,;-1.92,.89,;-.59,.12,;-1.92,2.43,;-.59,3.2,;-.59,4.74,;-1.92,5.51,;-3.26,4.74,;-3.26,3.2,;-4.59,2.43,;.74,-3.73,;-.59,-4.5,;-.59,-6.04,;.74,-6.81,;2.08,-6.04,;2.08,-4.5,;3.41,-3.73,)|
Show InChI InChI=1S/C27H27Cl2F3N4O2/c28-20-6-1-3-8-22(20)35(24-14-15-25(37)36(34-24)23-9-4-2-7-21(23)29)17-5-16-33-26(38)18-10-12-19(13-11-18)27(30,31)32/h1-4,6-9,14-15,18-19H,5,10-13,16-17H2,(H,33,38)
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Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 5809-13 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.074
BindingDB Entry DOI: 10.7270/Q28P5XSC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17058
PNG
(CHEMBL94556 | Dihydro-quinazolinone analog, 7 | me...)
Show SMILES COC(=O)c1cc2N(C(=O)NCc2c(c1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C22H15Cl3N2O3/c1-30-21(28)12-9-14(13-5-2-3-6-16(13)23)15-11-26-22(29)27(19(15)10-12)20-17(24)7-4-8-18(20)25/h2-10H,11H2,1H3,(H,26,29)
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Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17059
PNG
(5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-hydrox...)
Show SMILES Oc1cc2N(C(=O)NCc2c(c1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C20H13Cl3N2O2/c21-15-5-2-1-4-12(15)13-8-11(26)9-18-14(13)10-24-20(27)25(18)19-16(22)6-3-7-17(19)23/h1-9,26H,10H2,(H,24,27)
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n/an/a 2n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17065
PNG
(5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(methy...)
Show SMILES CNc1nc2N(C(=O)NCc2c(n1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C19H14Cl3N5O/c1-23-18-25-15(10-5-2-3-6-12(10)20)11-9-24-19(28)27(17(11)26-18)16-13(21)7-4-8-14(16)22/h2-8H,9H2,1H3,(H,24,28)(H,23,25,26)
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n/an/a 2n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17071
PNG
(5-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)-7-[(...)
Show SMILES COCCNc1nc2N(C(=O)NCc2c(n1)-c1ccc(Cl)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C21H17Cl4N5O2/c1-32-8-7-26-20-28-17(12-6-5-11(22)9-16(12)25)13-10-27-21(31)30(19(13)29-20)18-14(23)3-2-4-15(18)24/h2-6,9H,7-8,10H2,1H3,(H,27,31)(H,26,28,29)
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n/an/a 2n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17078
PNG
(5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(morph...)
Show SMILES Clc1ccccc1-c1nc(nc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)N1CCOCC1
Show InChI InChI=1S/C22H18Cl3N5O2/c23-15-5-2-1-4-13(15)18-14-12-26-22(31)30(19-16(24)6-3-7-17(19)25)20(14)28-21(27-18)29-8-10-32-11-9-29/h1-7H,8-12H2,(H,26,31)
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n/an/a 2n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM17079
PNG
(5-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)-7-[(...)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1nc2N(C(=O)NCc2c(n1)-c1ccc(Cl)cc1Cl)c1c(Cl)cccc1Cl |r|
Show InChI InChI=1S/C24H21Cl4N5O2/c1-12-10-32(11-13(2)35-12)23-30-20(15-7-6-14(25)8-19(15)28)16-9-29-24(34)33(22(16)31-23)21-17(26)4-3-5-18(21)27/h3-8,12-13H,9-11H2,1-2H3,(H,29,34)/t12-,13+
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n/an/a 2n/an/an/an/a7.030



Merck Research Laboratories



Assay Description
The biochemical activity of compounds was determined by incubation with p38 enzyme, and substrates in the presence ATP/[gamma-33P] ATP. After the rea...


Bioorg Med Chem Lett 16: 4400-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.045
BindingDB Entry DOI: 10.7270/Q2NS0S56
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50421133
PNG
(CHEMBL2088575)
Show SMILES Fc1ccc(Oc2ccc3c(-c4cc(ccc4C=C)C(=O)NC4CC4)c(=O)ccn3n2)c(F)c1 |(13.19,-41.38,;13.18,-39.84,;11.85,-39.08,;11.84,-37.54,;13.17,-36.77,;13.17,-35.23,;11.83,-34.46,;11.82,-32.92,;10.5,-32.17,;9.18,-32.93,;7.85,-32.17,;7.85,-30.63,;9.18,-29.86,;9.18,-28.31,;7.84,-27.55,;6.52,-28.32,;6.51,-29.86,;5.18,-30.63,;3.85,-29.86,;10.51,-27.54,;10.5,-26,;11.85,-28.3,;13.18,-27.53,;14.72,-27.52,;13.94,-26.19,;6.51,-32.94,;5.18,-32.17,;6.51,-34.48,;7.85,-35.25,;9.18,-34.47,;10.51,-35.23,;14.51,-37.52,;15.84,-36.75,;14.52,-39.06,)|
Show InChI InChI=1S/C26H19F2N3O3/c1-2-15-3-4-16(26(33)29-18-6-7-18)13-19(15)25-21-8-10-24(30-31(21)12-11-22(25)32)34-23-9-5-17(27)14-20(23)28/h2-5,8-14,18H,1,6-7H2,(H,29,33)
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay


Bioorg Med Chem Lett 22: 5979-83 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.035
BindingDB Entry DOI: 10.7270/Q28P61S0
More data for this
Ligand-Target Pair
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