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Compile Data Set for Download or QSAR

Found 218 hits with Last Name = 'cubbon' and Initial = 'rm'   
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175747
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chlorophenyl)-...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(19.17,-37.34,;17.84,-38.12,;18.62,-39.45,;17.07,-36.79,;16.51,-38.89,;16.51,-40.43,;15.18,-41.2,;13.84,-40.43,;13.83,-38.89,;15.17,-38.12,;12.51,-41.21,;12.51,-42.76,;11.17,-43.53,;11.18,-45.07,;9.84,-45.84,;9.84,-47.37,;11.17,-48.15,;12.51,-47.37,;12.51,-45.83,;13.84,-45.06,;9.84,-42.76,;8.51,-43.54,;7.17,-42.76,;7.17,-41.22,;5.84,-40.45,;8.51,-40.45,;8.51,-38.92,;7.18,-38.15,;5.85,-38.92,;7.18,-36.61,;8.52,-35.84,;9.85,-36.61,;9.85,-38.15,;11.18,-38.92,;9.84,-41.22,;11.17,-40.45,)|
Show InChI InChI=1S/C30H29Cl3N2O/c1-30(2,3)34-15-13-19(14-16-34)20-17-23(21-7-4-5-8-24(21)31)22-11-12-28(36)35(27(22)18-20)29-25(32)9-6-10-26(29)33/h4-12,17-19H,13-16H2,1-3H3
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175745
PNG
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(5.3,.54,;3.97,-.23,;4.75,-1.56,;3.2,1.1,;2.64,-1,;2.64,-2.54,;1.31,-3.31,;-.03,-2.54,;-.04,-1.01,;1.3,-.23,;-1.36,-3.31,;-1.35,-4.86,;-2.69,-5.64,;-2.69,-7.17,;-4.03,-7.94,;-4.03,-9.48,;-2.69,-10.25,;-2.69,-11.79,;-1.35,-9.47,;-1.36,-7.94,;-.03,-7.16,;-4.03,-4.86,;-5.36,-5.63,;-6.69,-4.85,;-6.69,-3.31,;-8.02,-2.53,;-5.34,-2.55,;-5.33,-1.01,;-6.66,-.24,;-8,-1,;-6.66,1.3,;-5.31,2.07,;-3.98,1.29,;-3.99,-.25,;-2.67,-1.03,;-4.02,-3.32,;-2.69,-2.55,)|
Show InChI InChI=1S/C30H28Cl2F2N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(33)17-26(21)34)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 0.140n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175762
PNG
(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)...)
Show SMILES CC1(C)CC(=CC(C)(C)N1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |c:4,(2.04,.58,;2.06,2.12,;3.39,2.89,;.73,1.35,;-.61,2.12,;-.61,3.66,;.72,4.43,;2.05,5.21,;-.61,5.2,;2.06,3.66,;-1.94,1.34,;-1.94,-.21,;-3.27,-.98,;-3.27,-2.51,;-4.61,-3.28,;-4.61,-4.82,;-3.27,-5.59,;-3.27,-7.13,;-1.94,-4.81,;-1.94,-3.28,;-.61,-2.5,;-4.61,-.21,;-5.94,-.98,;-7.28,-.21,;-7.28,1.34,;-8.61,2.11,;-5.94,2.1,;-5.94,3.64,;-7.27,4.4,;-8.6,3.63,;-7.27,5.94,;-5.93,6.72,;-4.6,5.94,;-4.6,4.41,;-3.27,3.63,;-4.61,1.34,;-3.28,2.11,)|
Show InChI InChI=1S/C30H26Cl3FN2O/c1-29(2)15-18(16-30(3,4)35-29)17-12-22(20-9-8-19(34)14-25(20)33)21-10-11-27(37)36(26(21)13-17)28-23(31)6-5-7-24(28)32/h5-15,35H,16H2,1-4H3
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n/an/a 0.260n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175758
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(36.13,-13.37,;34.8,-14.15,;35.58,-15.48,;34.03,-12.81,;33.47,-14.92,;33.47,-16.46,;32.14,-17.22,;30.8,-16.46,;30.79,-14.92,;32.13,-14.15,;29.47,-17.23,;29.47,-18.78,;28.13,-19.55,;28.14,-21.09,;26.8,-21.86,;26.8,-23.4,;28.13,-24.17,;28.14,-25.71,;29.47,-23.39,;29.47,-21.85,;30.8,-21.08,;26.8,-18.78,;25.47,-19.56,;24.13,-18.79,;24.13,-17.24,;22.8,-16.47,;25.47,-16.47,;25.47,-14.94,;24.14,-14.17,;22.81,-14.95,;24.14,-12.64,;25.48,-11.86,;26.81,-12.63,;26.81,-14.17,;28.14,-14.94,;26.8,-17.24,;28.13,-16.47,)|
Show InChI InChI=1S/C30H28Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 0.270n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175760
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(F)cccc3F)c2c1 |(36.23,-35.35,;34.9,-36.13,;35.68,-37.46,;34.13,-34.8,;33.57,-36.9,;33.57,-38.44,;32.24,-39.21,;30.9,-38.44,;30.9,-36.9,;32.23,-36.13,;29.57,-39.22,;29.57,-40.77,;28.24,-41.54,;28.24,-43.08,;26.9,-43.84,;26.9,-45.38,;28.24,-46.15,;28.24,-47.69,;29.57,-45.38,;29.57,-43.84,;30.9,-43.07,;26.9,-40.77,;25.57,-41.55,;24.23,-40.77,;24.23,-39.23,;22.9,-38.46,;25.57,-38.46,;25.57,-36.92,;24.24,-36.16,;22.91,-36.93,;24.24,-34.62,;25.58,-33.85,;26.91,-34.62,;26.91,-36.16,;28.24,-36.93,;26.9,-39.23,;28.23,-38.46,)|
Show InChI InChI=1S/C30H28ClF3N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(32)17-24(21)31)22-9-10-28(37)36(27(22)16-19)29-25(33)5-4-6-26(29)34/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175758
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(36.13,-13.37,;34.8,-14.15,;35.58,-15.48,;34.03,-12.81,;33.47,-14.92,;33.47,-16.46,;32.14,-17.22,;30.8,-16.46,;30.79,-14.92,;32.13,-14.15,;29.47,-17.23,;29.47,-18.78,;28.13,-19.55,;28.14,-21.09,;26.8,-21.86,;26.8,-23.4,;28.13,-24.17,;28.14,-25.71,;29.47,-23.39,;29.47,-21.85,;30.8,-21.08,;26.8,-18.78,;25.47,-19.56,;24.13,-18.79,;24.13,-17.24,;22.8,-16.47,;25.47,-16.47,;25.47,-14.94,;24.14,-14.17,;22.81,-14.95,;24.14,-12.64,;25.48,-11.86,;26.81,-12.63,;26.81,-14.17,;28.14,-14.94,;26.8,-17.24,;28.13,-16.47,)|
Show InChI InChI=1S/C30H28Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 0.310n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175761
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccc(F)cc1Cl |(3.3,5.4,;1.97,4.62,;2.74,3.29,;1.2,5.95,;.64,3.85,;.63,2.31,;-.69,1.54,;-2.04,2.31,;-2.04,3.85,;-.7,4.62,;-3.37,1.53,;-4.7,2.3,;-6.03,1.52,;-7.36,2.29,;-7.36,3.83,;-8.69,4.59,;-10.02,3.82,;-8.7,6.13,;-7.36,6.9,;-6.02,6.13,;-6.02,4.59,;-4.69,3.82,;-8.7,1.52,;-10.04,2.29,;-8.7,-.02,;-7.36,-.8,;-6.03,-.02,;-4.7,-.79,;-3.36,-.02,;-4.7,-2.33,;-6.03,-3.1,;-6.03,-4.63,;-4.7,-5.41,;-4.7,-6.95,;-3.36,-4.63,;-3.37,-3.09,;-2.03,-2.32,)|
Show InChI InChI=1S/C29H27Cl3FN3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(33)15-23(19)32)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3
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n/an/a 0.380n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175760
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(F)cccc3F)c2c1 |(36.23,-35.35,;34.9,-36.13,;35.68,-37.46,;34.13,-34.8,;33.57,-36.9,;33.57,-38.44,;32.24,-39.21,;30.9,-38.44,;30.9,-36.9,;32.23,-36.13,;29.57,-39.22,;29.57,-40.77,;28.24,-41.54,;28.24,-43.08,;26.9,-43.84,;26.9,-45.38,;28.24,-46.15,;28.24,-47.69,;29.57,-45.38,;29.57,-43.84,;30.9,-43.07,;26.9,-40.77,;25.57,-41.55,;24.23,-40.77,;24.23,-39.23,;22.9,-38.46,;25.57,-38.46,;25.57,-36.92,;24.24,-36.16,;22.91,-36.93,;24.24,-34.62,;25.58,-33.85,;26.91,-34.62,;26.91,-36.16,;28.24,-36.93,;26.9,-39.23,;28.23,-38.46,)|
Show InChI InChI=1S/C30H28ClF3N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(32)17-24(21)31)22-9-10-28(37)36(27(22)16-19)29-25(33)5-4-6-26(29)34/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 0.420n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175742
PNG
(7-(8-aza-bicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-f...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc12)C1CC2CCC(C1)N2 |TLB:10:27:34:30.31,(12.26,-6.73,;12.26,-5.19,;10.92,-4.42,;10.93,-2.88,;12.26,-2.12,;13.59,-2.88,;14.92,-2.11,;13.6,-4.42,;12.26,-.58,;13.59,.19,;13.59,1.74,;12.25,2.5,;10.92,1.73,;9.59,2.5,;9.6,4.03,;8.27,4.8,;6.94,4.03,;8.26,6.33,;9.6,7.11,;10.93,6.34,;10.93,4.8,;12.26,4.03,;8.26,1.73,;6.92,2.5,;8.26,.19,;9.6,-.59,;10.92,.19,;14.92,2.51,;15.86,3.37,;16.12,5.19,;14.93,6.36,;15.46,5.1,;16.7,4.31,;16.49,2.56,;17.68,5.23,)|
Show InChI InChI=1S/C28H22Cl3FN2O/c29-23-2-1-3-24(30)28(23)34-26-13-16(15-10-18-5-6-19(11-15)33-18)12-22(21(26)8-9-27(34)35)20-7-4-17(32)14-25(20)31/h1-4,7-9,12-15,18-19,33H,5-6,10-11H2
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n/an/a 0.450n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175750
PNG
(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)...)
Show SMILES CC(C)N1C2CCC1CC(C2)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |THB:11:9:3:5.6,(3.56,-16.01,;2.34,-15.07,;2.54,-13.55,;.92,-15.66,;-.64,-15.7,;-1.83,-14.54,;-1.3,-15.8,;-.06,-16.59,;-.27,-18.33,;-1.84,-18.38,;-.9,-17.52,;-3.17,-19.15,;-3.17,-20.7,;-4.5,-21.48,;-4.5,-23.01,;-5.84,-23.78,;-5.84,-25.32,;-4.5,-26.09,;-4.5,-27.63,;-3.17,-25.31,;-3.17,-23.78,;-1.84,-23,;-5.84,-20.71,;-7.17,-21.48,;-8.51,-20.71,;-8.51,-19.16,;-9.84,-18.39,;-7.17,-18.39,;-7.17,-16.86,;-8.5,-16.1,;-9.83,-16.87,;-8.5,-14.56,;-7.16,-13.78,;-5.83,-14.55,;-5.83,-16.09,;-4.5,-16.87,;-5.84,-19.16,;-4.51,-18.39,)|
Show InChI InChI=1S/C31H28Cl3FN2O/c1-17(2)36-21-7-8-22(36)13-18(12-21)19-14-25(23-9-6-20(35)16-28(23)34)24-10-11-30(38)37(29(24)15-19)31-26(32)4-3-5-27(31)33/h3-6,9-11,14-18,21-22H,7-8,12-13H2,1-2H3
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n/an/a 0.510n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175751
PNG
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccc(F)cc1F |(18.46,6,;17.14,5.23,;17.91,3.89,;16.36,6.56,;15.8,4.46,;15.8,2.92,;14.47,2.15,;13.13,2.91,;13.13,4.45,;14.47,5.22,;11.8,2.14,;10.47,2.9,;9.13,2.13,;7.8,2.9,;7.8,4.43,;6.48,5.2,;5.14,4.43,;6.47,6.73,;7.81,7.52,;9.14,6.74,;9.14,5.2,;10.47,4.43,;6.46,2.13,;5.13,2.9,;6.47,.59,;7.8,-.19,;9.13,.59,;10.47,-.18,;11.81,.59,;10.47,-1.72,;9.13,-2.49,;9.13,-4.03,;10.47,-4.8,;10.47,-6.34,;11.81,-4.02,;11.8,-2.48,;13.13,-1.71,)|
Show InChI InChI=1S/C29H27Cl2F2N3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(32)15-23(19)33)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3
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n/an/a 0.510n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175748
PNG
(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)...)
Show SMILES CN1C2CCC1CC(C2)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |THB:9:7:1:3.4,(34.88,5.72,;33.46,5.13,;31.9,5.09,;30.71,6.25,;31.25,4.99,;32.49,4.2,;32.27,2.46,;30.7,2.41,;31.64,3.27,;29.37,1.64,;29.38,.09,;28.04,-.68,;28.05,-2.22,;26.71,-2.98,;26.71,-4.52,;28.04,-5.29,;28.04,-6.83,;29.38,-4.52,;29.37,-2.98,;30.7,-2.21,;26.71,.09,;25.38,-.69,;24.04,.09,;24.04,1.63,;22.71,2.4,;25.38,2.4,;25.38,3.93,;24.05,4.7,;22.72,3.93,;24.05,6.23,;25.39,7.01,;26.72,6.24,;26.72,4.7,;28.05,3.93,;26.71,1.63,;28.04,2.4,)|
Show InChI InChI=1S/C29H24Cl3FN2O/c1-34-19-6-7-20(34)12-16(11-19)17-13-23(21-8-5-18(33)15-26(21)32)22-9-10-28(36)35(27(22)14-17)29-24(30)3-2-4-25(29)31/h2-5,8-10,13-16,19-20H,6-7,11-12H2,1H3
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n/an/a 0.610n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175751
PNG
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccc(F)cc1F |(18.46,6,;17.14,5.23,;17.91,3.89,;16.36,6.56,;15.8,4.46,;15.8,2.92,;14.47,2.15,;13.13,2.91,;13.13,4.45,;14.47,5.22,;11.8,2.14,;10.47,2.9,;9.13,2.13,;7.8,2.9,;7.8,4.43,;6.48,5.2,;5.14,4.43,;6.47,6.73,;7.81,7.52,;9.14,6.74,;9.14,5.2,;10.47,4.43,;6.46,2.13,;5.13,2.9,;6.47,.59,;7.8,-.19,;9.13,.59,;10.47,-.18,;11.81,.59,;10.47,-1.72,;9.13,-2.49,;9.13,-4.03,;10.47,-4.8,;10.47,-6.34,;11.81,-4.02,;11.8,-2.48,;13.13,-1.71,)|
Show InChI InChI=1S/C29H27Cl2F2N3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(32)15-23(19)33)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3
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n/an/a 0.690n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175744
PNG
(7-(1-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl)-5-...)
Show SMILES CC(C)(C)N1CCC(=CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |c:7,(18.29,-14.38,;16.96,-15.16,;17.74,-16.49,;16.19,-13.83,;15.63,-15.93,;15.63,-17.47,;14.3,-18.24,;12.96,-17.47,;12.96,-15.93,;14.29,-15.16,;11.63,-18.24,;11.63,-19.8,;10.3,-20.57,;10.3,-22.1,;8.96,-22.87,;8.96,-24.41,;10.3,-25.18,;10.3,-26.72,;11.63,-24.4,;11.63,-22.87,;12.96,-22.09,;8.96,-19.8,;7.63,-20.57,;6.29,-19.8,;6.29,-18.25,;4.96,-17.48,;7.63,-17.48,;7.63,-15.95,;6.3,-15.19,;4.97,-15.96,;6.3,-13.65,;7.64,-12.87,;8.97,-13.64,;8.97,-15.18,;10.3,-15.96,;8.96,-18.25,;10.29,-17.48,)|
Show InChI InChI=1S/C30H26Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-11,15-17H,12-14H2,1-3H3
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n/an/a 0.740n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175749
PNG
(7-(1-tert-butylpiperidin-4-yloxy)-1-(2,6-dichlorop...)
Show SMILES CC(C)(C)N1CCC(CC1)Oc1cc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(31.06,-19.78,;29.74,-19.02,;28.97,-20.35,;30.51,-17.69,;28.4,-18.25,;27.07,-19.02,;25.74,-18.25,;25.73,-16.71,;27.06,-15.93,;28.4,-16.71,;24.39,-15.94,;23.06,-16.72,;23.07,-18.27,;21.73,-19.04,;21.73,-20.57,;20.4,-21.34,;20.4,-22.88,;21.73,-23.65,;21.73,-25.19,;23.07,-22.87,;23.06,-21.34,;24.4,-20.57,;20.4,-18.27,;19.07,-19.05,;17.73,-18.27,;17.73,-16.73,;16.4,-15.95,;19.07,-15.96,;19.07,-14.42,;17.74,-13.66,;16.41,-14.43,;17.74,-12.12,;19.07,-11.35,;20.41,-12.12,;20.41,-13.66,;21.74,-14.43,;20.4,-16.72,;21.73,-15.95,)|
Show InChI InChI=1S/C30H28Cl2F2N2O2/c1-30(2,3)35-13-11-19(12-14-35)38-20-16-23(21-8-7-18(33)15-26(21)34)22-9-10-28(37)36(27(22)17-20)29-24(31)5-4-6-25(29)32/h4-10,15-17,19H,11-14H2,1-3H3
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n/an/a 0.770n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175748
PNG
(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)...)
Show SMILES CN1C2CCC1CC(C2)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |THB:9:7:1:3.4,(34.88,5.72,;33.46,5.13,;31.9,5.09,;30.71,6.25,;31.25,4.99,;32.49,4.2,;32.27,2.46,;30.7,2.41,;31.64,3.27,;29.37,1.64,;29.38,.09,;28.04,-.68,;28.05,-2.22,;26.71,-2.98,;26.71,-4.52,;28.04,-5.29,;28.04,-6.83,;29.38,-4.52,;29.37,-2.98,;30.7,-2.21,;26.71,.09,;25.38,-.69,;24.04,.09,;24.04,1.63,;22.71,2.4,;25.38,2.4,;25.38,3.93,;24.05,4.7,;22.72,3.93,;24.05,6.23,;25.39,7.01,;26.72,6.24,;26.72,4.7,;28.05,3.93,;26.71,1.63,;28.04,2.4,)|
Show InChI InChI=1S/C29H24Cl3FN2O/c1-34-19-6-7-20(34)12-16(11-19)17-13-23(21-8-5-18(33)15-26(21)32)22-9-10-28(36)35(27(22)14-17)29-24(30)3-2-4-25(29)31/h2-5,8-10,13-16,19-20H,6-7,11-12H2,1H3
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n/an/a 0.820n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175755
PNG
(2-(4-(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorop...)
Show SMILES CC(C)(N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(O)=O |(34.29,-15.36,;33.51,-14.03,;32.74,-12.7,;32.18,-14.8,;32.18,-16.34,;30.85,-17.11,;29.51,-16.34,;29.51,-14.8,;30.84,-14.03,;28.18,-17.12,;28.18,-18.67,;26.85,-19.44,;26.85,-20.98,;25.51,-21.74,;25.51,-23.28,;26.85,-24.05,;26.85,-25.59,;28.18,-23.28,;28.18,-21.74,;29.51,-20.97,;25.51,-18.67,;24.18,-19.45,;22.84,-18.67,;22.84,-17.13,;21.51,-16.35,;24.18,-16.36,;24.18,-14.82,;22.85,-14.06,;21.52,-14.83,;22.85,-12.52,;24.19,-11.75,;25.52,-12.52,;25.52,-14.06,;26.85,-14.83,;25.51,-17.12,;26.84,-16.35,;34.84,-13.25,;36.18,-14.01,;34.83,-11.71,)|
Show InChI InChI=1S/C30H26Cl3FN2O3/c1-30(2,29(38)39)35-12-10-17(11-13-35)18-14-22(20-7-6-19(34)16-25(20)33)21-8-9-27(37)36(26(21)15-18)28-23(31)4-3-5-24(28)32/h3-9,14-17H,10-13H2,1-2H3,(H,38,39)
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n/an/a 0.840n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175742
PNG
(7-(8-aza-bicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-f...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc12)C1CC2CCC(C1)N2 |TLB:10:27:34:30.31,(12.26,-6.73,;12.26,-5.19,;10.92,-4.42,;10.93,-2.88,;12.26,-2.12,;13.59,-2.88,;14.92,-2.11,;13.6,-4.42,;12.26,-.58,;13.59,.19,;13.59,1.74,;12.25,2.5,;10.92,1.73,;9.59,2.5,;9.6,4.03,;8.27,4.8,;6.94,4.03,;8.26,6.33,;9.6,7.11,;10.93,6.34,;10.93,4.8,;12.26,4.03,;8.26,1.73,;6.92,2.5,;8.26,.19,;9.6,-.59,;10.92,.19,;14.92,2.51,;15.86,3.37,;16.12,5.19,;14.93,6.36,;15.46,5.1,;16.7,4.31,;16.49,2.56,;17.68,5.23,)|
Show InChI InChI=1S/C28H22Cl3FN2O/c29-23-2-1-3-24(30)28(23)34-26-13-16(15-10-18-5-6-19(11-15)33-18)12-22(21(26)8-9-27(34)35)20-7-4-17(32)14-25(20)31/h1-4,7-9,12-15,18-19,33H,5-6,10-11H2
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n/an/a 0.890n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175750
PNG
(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)...)
Show SMILES CC(C)N1C2CCC1CC(C2)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |THB:11:9:3:5.6,(3.56,-16.01,;2.34,-15.07,;2.54,-13.55,;.92,-15.66,;-.64,-15.7,;-1.83,-14.54,;-1.3,-15.8,;-.06,-16.59,;-.27,-18.33,;-1.84,-18.38,;-.9,-17.52,;-3.17,-19.15,;-3.17,-20.7,;-4.5,-21.48,;-4.5,-23.01,;-5.84,-23.78,;-5.84,-25.32,;-4.5,-26.09,;-4.5,-27.63,;-3.17,-25.31,;-3.17,-23.78,;-1.84,-23,;-5.84,-20.71,;-7.17,-21.48,;-8.51,-20.71,;-8.51,-19.16,;-9.84,-18.39,;-7.17,-18.39,;-7.17,-16.86,;-8.5,-16.1,;-9.83,-16.87,;-8.5,-14.56,;-7.16,-13.78,;-5.83,-14.55,;-5.83,-16.09,;-4.5,-16.87,;-5.84,-19.16,;-4.51,-18.39,)|
Show InChI InChI=1S/C31H28Cl3FN2O/c1-17(2)36-21-7-8-22(36)13-18(12-21)19-14-25(23-9-6-20(35)16-28(23)34)24-10-11-30(38)37(29(24)15-19)31-26(32)4-3-5-27(31)33/h3-6,9-11,14-18,21-22H,7-8,12-13H2,1-2H3
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n/an/a 0.990n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079829
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O6/c1-7-12-20(25(35)31-21(24(29)34)15-17(3)4)30-27(37)23(18(5)6)33-26(36)22(32-28(38)39-8-2)16-19-13-10-9-11-14-19/h9-11,13-14,17-18,20-23H,7-8,12,15-16H2,1-6H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t20-,21-,22-,23-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM26198
PNG
(4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11....)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1ccc(F)cc1c1c2cc[nH]c1=O
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine kinase 2 kinase


Bioorg Med Chem Lett 12: 1219-23 (2002)


BindingDB Entry DOI: 10.7270/Q2JW8D67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175760
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(F)cccc3F)c2c1 |(36.23,-35.35,;34.9,-36.13,;35.68,-37.46,;34.13,-34.8,;33.57,-36.9,;33.57,-38.44,;32.24,-39.21,;30.9,-38.44,;30.9,-36.9,;32.23,-36.13,;29.57,-39.22,;29.57,-40.77,;28.24,-41.54,;28.24,-43.08,;26.9,-43.84,;26.9,-45.38,;28.24,-46.15,;28.24,-47.69,;29.57,-45.38,;29.57,-43.84,;30.9,-43.07,;26.9,-40.77,;25.57,-41.55,;24.23,-40.77,;24.23,-39.23,;22.9,-38.46,;25.57,-38.46,;25.57,-36.92,;24.24,-36.16,;22.91,-36.93,;24.24,-34.62,;25.58,-33.85,;26.91,-34.62,;26.91,-36.16,;28.24,-36.93,;26.9,-39.23,;28.23,-38.46,)|
Show InChI InChI=1S/C30H28ClF3N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(32)17-24(21)31)22-9-10-28(37)36(27(22)16-19)29-25(33)5-4-6-26(29)34/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of LPS stimulated TNF alpha release in whole blood


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM26198
PNG
(4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11....)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1ccc(F)cc1c1c2cc[nH]c1=O
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of protein kinase Jak 2


Bioorg Med Chem Lett 12: 1219-23 (2002)


BindingDB Entry DOI: 10.7270/Q2JW8D67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175747
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chlorophenyl)-...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(19.17,-37.34,;17.84,-38.12,;18.62,-39.45,;17.07,-36.79,;16.51,-38.89,;16.51,-40.43,;15.18,-41.2,;13.84,-40.43,;13.83,-38.89,;15.17,-38.12,;12.51,-41.21,;12.51,-42.76,;11.17,-43.53,;11.18,-45.07,;9.84,-45.84,;9.84,-47.37,;11.17,-48.15,;12.51,-47.37,;12.51,-45.83,;13.84,-45.06,;9.84,-42.76,;8.51,-43.54,;7.17,-42.76,;7.17,-41.22,;5.84,-40.45,;8.51,-40.45,;8.51,-38.92,;7.18,-38.15,;5.85,-38.92,;7.18,-36.61,;8.52,-35.84,;9.85,-36.61,;9.85,-38.15,;11.18,-38.92,;9.84,-41.22,;11.17,-40.45,)|
Show InChI InChI=1S/C30H29Cl3N2O/c1-30(2,3)34-15-13-19(14-16-34)20-17-23(21-7-4-5-8-24(21)31)22-11-12-28(36)35(27(22)18-20)29-25(32)9-6-10-26(29)33/h4-12,17-19H,13-16H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079824
PNG
(((S)-1-{(S)-1-[(S)-(S)-1-(1-Carbamoyl-3-methyl-but...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H48N8O6/c1-5-11-20(25(39)36-22(24(30)38)16-18(3)4)34-26(40)21(14-10-15-33-28(31)32)35-27(41)23(37-29(42)43-6-2)17-19-12-8-7-9-13-19/h7-9,12-13,18,20-23H,5-6,10-11,14-17H2,1-4H3,(H2,30,38)(H,34,40)(H,35,41)(H,36,39)(H,37,42)(H4,31,32,33)/t20-,21-,22-,23-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175744
PNG
(7-(1-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl)-5-...)
Show SMILES CC(C)(C)N1CCC(=CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |c:7,(18.29,-14.38,;16.96,-15.16,;17.74,-16.49,;16.19,-13.83,;15.63,-15.93,;15.63,-17.47,;14.3,-18.24,;12.96,-17.47,;12.96,-15.93,;14.29,-15.16,;11.63,-18.24,;11.63,-19.8,;10.3,-20.57,;10.3,-22.1,;8.96,-22.87,;8.96,-24.41,;10.3,-25.18,;10.3,-26.72,;11.63,-24.4,;11.63,-22.87,;12.96,-22.09,;8.96,-19.8,;7.63,-20.57,;6.29,-19.8,;6.29,-18.25,;4.96,-17.48,;7.63,-17.48,;7.63,-15.95,;6.3,-15.19,;4.97,-15.96,;6.3,-13.65,;7.64,-12.87,;8.97,-13.64,;8.97,-15.18,;10.3,-15.96,;8.96,-18.25,;10.29,-17.48,)|
Show InChI InChI=1S/C30H26Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-11,15-17H,12-14H2,1-3H3
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n/an/a 1.15n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175743
PNG
(CHEMBL199316 | methyl 2-(4-(5-(2-chloro-4-fluoroph...)
Show SMILES COC(=O)C(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(5.53,-14.57,;4.19,-13.8,;2.86,-14.57,;2.86,-16.11,;1.53,-13.8,;1.53,-12.26,;.19,-14.57,;.19,-16.12,;-1.14,-16.88,;-2.48,-16.12,;-2.48,-14.58,;-1.14,-13.81,;-3.81,-16.89,;-3.8,-18.44,;-5.14,-19.21,;-5.14,-20.75,;-6.47,-21.52,;-6.48,-23.06,;-5.14,-23.83,;-5.14,-25.37,;-3.8,-23.05,;-3.81,-21.52,;-2.48,-20.74,;-6.48,-18.44,;-7.8,-19.22,;-9.14,-18.44,;-9.14,-16.9,;-10.48,-16.13,;-7.81,-16.13,;-7.8,-14.6,;-9.13,-13.83,;-10.47,-14.6,;-9.14,-12.3,;-7.8,-11.52,;-6.47,-12.29,;-6.47,-13.83,;-5.14,-14.6,;-6.48,-16.9,;-5.14,-16.13,)|
Show InChI InChI=1S/C30H26Cl3FN2O3/c1-17(30(38)39-2)35-12-10-18(11-13-35)19-14-23(21-7-6-20(34)16-26(21)33)22-8-9-28(37)36(27(22)15-19)29-24(31)4-3-5-25(29)32/h3-9,14-18H,10-13H2,1-2H3
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n/an/a 1.30n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175757
PNG
((2S)-2-(4-(5-(2-chloro-4-fluorophenyl)-1-(2,6-dich...)
Show SMILES C[C@H](N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(O)=O |wU:1.0,(22.43,-33.2,;22.43,-34.74,;21.1,-35.51,;21.1,-37.05,;19.77,-37.82,;18.43,-37.05,;18.42,-35.51,;19.76,-34.74,;17.1,-37.83,;17.1,-39.38,;15.76,-40.15,;15.77,-41.69,;14.43,-42.45,;14.43,-43.99,;15.76,-44.76,;15.76,-46.3,;17.1,-43.99,;17.1,-42.45,;18.43,-41.68,;14.43,-39.38,;13.1,-40.16,;11.76,-39.38,;11.76,-37.84,;10.43,-37.07,;13.1,-37.07,;13.1,-35.53,;11.77,-34.77,;10.44,-35.54,;11.77,-33.23,;13.11,-32.46,;14.44,-33.23,;14.44,-34.77,;15.77,-35.54,;14.43,-37.84,;15.76,-37.06,;23.76,-35.51,;25.1,-34.74,;23.76,-37.05,)|
Show InChI InChI=1S/C29H24Cl3FN2O3/c1-16(29(37)38)34-11-9-17(10-12-34)18-13-22(20-6-5-19(33)15-25(20)32)21-7-8-27(36)35(26(21)14-18)28-23(30)3-2-4-24(28)31/h2-8,13-17H,9-12H2,1H3,(H,37,38)/t16-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175759
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chlorophenyl)-...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccccc1Cl |(34.74,5.09,;33.42,4.32,;34.19,2.98,;32.64,5.65,;32.08,3.55,;32.08,2.01,;30.75,1.24,;29.41,2,;29.41,3.54,;30.75,4.31,;28.08,1.23,;26.74,1.99,;25.41,1.22,;24.08,1.99,;24.08,3.52,;22.75,4.29,;21.42,3.52,;22.75,5.82,;24.09,6.6,;25.42,5.83,;25.42,4.29,;26.75,3.52,;22.74,1.22,;21.41,1.99,;22.74,-.32,;24.08,-1.1,;25.41,-.32,;26.75,-1.09,;28.08,-.32,;26.75,-2.63,;25.41,-3.4,;25.41,-4.94,;26.75,-5.71,;28.09,-4.93,;28.08,-3.39,;29.41,-2.62,)|
Show InChI InChI=1S/C29H28Cl3N3O/c1-29(2,3)34-15-13-18(14-16-34)24-17-25-20(27(33-24)19-7-4-5-8-21(19)30)11-12-26(36)35(25)28-22(31)9-6-10-23(28)32/h4-12,17-18H,13-16H2,1-3H3
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n/an/a 1.40n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175761
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccc(F)cc1Cl |(3.3,5.4,;1.97,4.62,;2.74,3.29,;1.2,5.95,;.64,3.85,;.63,2.31,;-.69,1.54,;-2.04,2.31,;-2.04,3.85,;-.7,4.62,;-3.37,1.53,;-4.7,2.3,;-6.03,1.52,;-7.36,2.29,;-7.36,3.83,;-8.69,4.59,;-10.02,3.82,;-8.7,6.13,;-7.36,6.9,;-6.02,6.13,;-6.02,4.59,;-4.69,3.82,;-8.7,1.52,;-10.04,2.29,;-8.7,-.02,;-7.36,-.8,;-6.03,-.02,;-4.7,-.79,;-3.36,-.02,;-4.7,-2.33,;-6.03,-3.1,;-6.03,-4.63,;-4.7,-5.41,;-4.7,-6.95,;-3.36,-4.63,;-3.37,-3.09,;-2.03,-2.32,)|
Show InChI InChI=1S/C29H27Cl3FN3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(33)15-23(19)32)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3
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n/an/a 1.60n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175752
PNG
(7-(1-tert-butylpiperidin-4-yloxy)-5-(2-chloropheny...)
Show SMILES CC(C)(C)N1CCC(CC1)Oc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(6.9,-20.6,;5.57,-19.84,;4.8,-21.17,;6.35,-18.51,;4.24,-19.07,;2.9,-19.84,;1.57,-19.07,;1.56,-17.53,;2.9,-16.75,;4.24,-17.53,;.23,-16.76,;-1.1,-17.54,;-1.1,-19.09,;-2.43,-19.86,;-2.43,-21.4,;-3.77,-22.16,;-3.77,-23.7,;-2.44,-24.47,;-1.1,-23.7,;-1.1,-22.16,;.23,-21.39,;-3.77,-19.09,;-5.1,-19.87,;-6.44,-19.09,;-6.44,-17.55,;-7.77,-16.77,;-5.1,-16.78,;-5.1,-15.24,;-6.43,-14.48,;-7.76,-15.25,;-6.43,-12.94,;-5.09,-12.17,;-3.76,-12.94,;-3.76,-14.48,;-2.43,-15.25,;-3.77,-17.54,;-2.44,-16.77,)|
Show InChI InChI=1S/C30H29Cl3N2O2/c1-30(2,3)34-15-13-19(14-16-34)37-20-17-23(21-7-4-5-8-24(21)31)22-11-12-28(36)35(27(22)18-20)29-25(32)9-6-10-26(29)33/h4-12,17-19H,13-16H2,1-3H3
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n/an/a 1.60n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175745
PNG
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(5.3,.54,;3.97,-.23,;4.75,-1.56,;3.2,1.1,;2.64,-1,;2.64,-2.54,;1.31,-3.31,;-.03,-2.54,;-.04,-1.01,;1.3,-.23,;-1.36,-3.31,;-1.35,-4.86,;-2.69,-5.64,;-2.69,-7.17,;-4.03,-7.94,;-4.03,-9.48,;-2.69,-10.25,;-2.69,-11.79,;-1.35,-9.47,;-1.36,-7.94,;-.03,-7.16,;-4.03,-4.86,;-5.36,-5.63,;-6.69,-4.85,;-6.69,-3.31,;-8.02,-2.53,;-5.34,-2.55,;-5.33,-1.01,;-6.66,-.24,;-8,-1,;-6.66,1.3,;-5.31,2.07,;-3.98,1.29,;-3.99,-.25,;-2.67,-1.03,;-4.02,-3.32,;-2.69,-2.55,)|
Show InChI InChI=1S/C30H28Cl2F2N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(33)17-26(21)34)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 1.70n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175752
PNG
(7-(1-tert-butylpiperidin-4-yloxy)-5-(2-chloropheny...)
Show SMILES CC(C)(C)N1CCC(CC1)Oc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(6.9,-20.6,;5.57,-19.84,;4.8,-21.17,;6.35,-18.51,;4.24,-19.07,;2.9,-19.84,;1.57,-19.07,;1.56,-17.53,;2.9,-16.75,;4.24,-17.53,;.23,-16.76,;-1.1,-17.54,;-1.1,-19.09,;-2.43,-19.86,;-2.43,-21.4,;-3.77,-22.16,;-3.77,-23.7,;-2.44,-24.47,;-1.1,-23.7,;-1.1,-22.16,;.23,-21.39,;-3.77,-19.09,;-5.1,-19.87,;-6.44,-19.09,;-6.44,-17.55,;-7.77,-16.77,;-5.1,-16.78,;-5.1,-15.24,;-6.43,-14.48,;-7.76,-15.25,;-6.43,-12.94,;-5.09,-12.17,;-3.76,-12.94,;-3.76,-14.48,;-2.43,-15.25,;-3.77,-17.54,;-2.44,-16.77,)|
Show InChI InChI=1S/C30H29Cl3N2O2/c1-30(2,3)34-15-13-19(14-16-34)37-20-17-23(21-7-4-5-8-24(21)31)22-11-12-28(36)35(27(22)18-20)29-25(32)9-6-10-26(29)33/h4-12,17-19H,13-16H2,1-3H3
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n/an/a 1.80n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175749
PNG
(7-(1-tert-butylpiperidin-4-yloxy)-1-(2,6-dichlorop...)
Show SMILES CC(C)(C)N1CCC(CC1)Oc1cc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(31.06,-19.78,;29.74,-19.02,;28.97,-20.35,;30.51,-17.69,;28.4,-18.25,;27.07,-19.02,;25.74,-18.25,;25.73,-16.71,;27.06,-15.93,;28.4,-16.71,;24.39,-15.94,;23.06,-16.72,;23.07,-18.27,;21.73,-19.04,;21.73,-20.57,;20.4,-21.34,;20.4,-22.88,;21.73,-23.65,;21.73,-25.19,;23.07,-22.87,;23.06,-21.34,;24.4,-20.57,;20.4,-18.27,;19.07,-19.05,;17.73,-18.27,;17.73,-16.73,;16.4,-15.95,;19.07,-15.96,;19.07,-14.42,;17.74,-13.66,;16.41,-14.43,;17.74,-12.12,;19.07,-11.35,;20.41,-12.12,;20.41,-13.66,;21.74,-14.43,;20.4,-16.72,;21.73,-15.95,)|
Show InChI InChI=1S/C30H28Cl2F2N2O2/c1-30(2,3)35-13-11-19(12-14-35)38-20-16-23(21-8-7-18(33)15-26(21)34)22-9-10-28(37)36(27(22)17-20)29-24(31)5-4-6-25(29)32/h4-10,15-17,19H,11-14H2,1-3H3
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n/an/a 1.87n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175746
PNG
(7-(1-tert-butylpiperidin-4-yloxy)-5-(2,4-difluorop...)
Show SMILES CC(C)(C)N1CCC(CC1)Oc1cc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(F)cccc3F)c2c1 |(32.39,-2.03,;31.06,-1.27,;30.29,-2.6,;31.84,.06,;29.73,-.5,;28.39,-1.26,;27.06,-.5,;27.05,1.04,;28.39,1.82,;29.73,1.05,;25.72,1.81,;24.39,1.03,;24.39,-.52,;23.06,-1.29,;23.06,-2.82,;21.72,-3.59,;21.72,-5.13,;23.06,-5.9,;23.06,-7.44,;24.39,-5.12,;24.39,-3.59,;25.72,-2.82,;21.72,-.52,;20.39,-1.29,;19.05,-.52,;19.05,1.03,;17.72,1.8,;20.39,1.79,;20.39,3.33,;19.06,4.09,;17.73,3.32,;19.06,5.63,;20.4,6.41,;21.73,5.63,;21.73,4.09,;23.06,3.32,;21.72,1.03,;23.05,1.8,)|
Show InChI InChI=1S/C30H28F4N2O2/c1-30(2,3)35-13-11-19(12-14-35)38-20-16-23(21-8-7-18(31)15-26(21)34)22-9-10-28(37)36(27(22)17-20)29-24(32)5-4-6-25(29)33/h4-10,15-17,19H,11-14H2,1-3H3
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n/an/a 2.20n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175745
PNG
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(5.3,.54,;3.97,-.23,;4.75,-1.56,;3.2,1.1,;2.64,-1,;2.64,-2.54,;1.31,-3.31,;-.03,-2.54,;-.04,-1.01,;1.3,-.23,;-1.36,-3.31,;-1.35,-4.86,;-2.69,-5.64,;-2.69,-7.17,;-4.03,-7.94,;-4.03,-9.48,;-2.69,-10.25,;-2.69,-11.79,;-1.35,-9.47,;-1.36,-7.94,;-.03,-7.16,;-4.03,-4.86,;-5.36,-5.63,;-6.69,-4.85,;-6.69,-3.31,;-8.02,-2.53,;-5.34,-2.55,;-5.33,-1.01,;-6.66,-.24,;-8,-1,;-6.66,1.3,;-5.31,2.07,;-3.98,1.29,;-3.99,-.25,;-2.67,-1.03,;-4.02,-3.32,;-2.69,-2.55,)|
Show InChI InChI=1S/C30H28Cl2F2N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(33)17-26(21)34)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 2.40n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of LPS stimulated TNF alpha release in whole blood


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175754
PNG
(7-(1-tert-butylpiperidin-4-yloxy)-5-(2-chloro-4-fl...)
Show SMILES CC(C)(C)N1CCC(CC1)Oc1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(7.47,-2.3,;6.15,-1.54,;5.38,-2.87,;6.92,-.21,;4.81,-.77,;3.48,-1.54,;2.15,-.77,;2.14,.77,;3.47,1.55,;4.81,.77,;.8,1.54,;-.53,.76,;-.52,-.79,;-1.86,-1.56,;-1.86,-3.1,;-3.19,-3.86,;-3.19,-5.4,;-1.86,-6.17,;-1.86,-7.71,;-.52,-5.4,;-.53,-3.86,;.8,-3.09,;-3.19,-.79,;-4.52,-1.57,;-5.86,-.79,;-5.86,.75,;-7.2,1.52,;-4.52,1.52,;-4.52,3.06,;-5.85,3.82,;-7.18,3.05,;-5.86,5.36,;-4.52,6.13,;-3.18,5.36,;-3.19,3.82,;-1.85,3.05,;-3.19,.75,;-1.86,1.52,)|
Show InChI InChI=1S/C30H28Cl3FN2O2/c1-30(2,3)35-13-11-19(12-14-35)38-20-16-23(21-8-7-18(34)15-26(21)33)22-9-10-28(37)36(27(22)17-20)29-24(31)5-4-6-25(29)32/h4-10,15-17,19H,11-14H2,1-3H3
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n/an/a 2.40n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175756
PNG
(CHEMBL199632 | methyl 2-(4-(5-(2-chloro-4-fluoroph...)
Show SMILES COC(=O)C(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(20.15,-17.01,;20.14,-15.47,;18.8,-14.71,;18.79,-13.17,;17.48,-15.49,;18.25,-16.82,;16.7,-14.16,;16.14,-16.26,;16.14,-17.8,;14.81,-18.57,;13.47,-17.81,;13.47,-16.26,;14.81,-15.49,;12.14,-18.58,;12.15,-20.13,;10.81,-20.9,;10.81,-22.44,;9.48,-23.21,;9.47,-24.74,;10.81,-25.52,;10.81,-27.06,;12.15,-24.74,;12.14,-23.2,;13.47,-22.43,;9.48,-20.13,;8.15,-20.91,;6.81,-20.13,;6.81,-18.59,;5.47,-17.82,;8.14,-17.82,;8.15,-16.29,;6.82,-15.52,;5.49,-16.29,;6.81,-13.98,;8.15,-13.21,;9.49,-13.98,;9.48,-15.52,;10.82,-16.29,;9.47,-18.59,;10.81,-17.82,)|
Show InChI InChI=1S/C31H28Cl3FN2O3/c1-31(2,30(39)40-3)36-13-11-18(12-14-36)19-15-23(21-8-7-20(35)17-26(21)34)22-9-10-28(38)37(27(22)16-19)29-24(32)5-4-6-25(29)33/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 2.59n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175758
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(36.13,-13.37,;34.8,-14.15,;35.58,-15.48,;34.03,-12.81,;33.47,-14.92,;33.47,-16.46,;32.14,-17.22,;30.8,-16.46,;30.79,-14.92,;32.13,-14.15,;29.47,-17.23,;29.47,-18.78,;28.13,-19.55,;28.14,-21.09,;26.8,-21.86,;26.8,-23.4,;28.13,-24.17,;28.14,-25.71,;29.47,-23.39,;29.47,-21.85,;30.8,-21.08,;26.8,-18.78,;25.47,-19.56,;24.13,-18.79,;24.13,-17.24,;22.8,-16.47,;25.47,-16.47,;25.47,-14.94,;24.14,-14.17,;22.81,-14.95,;24.14,-12.64,;25.48,-11.86,;26.81,-12.63,;26.81,-14.17,;28.14,-14.94,;26.8,-17.24,;28.13,-16.47,)|
Show InChI InChI=1S/C30H28Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 2.60n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of LPS stimulated TNF alpha release in whole blood


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175753
PNG
((2R)-2-(4-(5-(2-chloro-4-fluorophenyl)-1-(2,6-dich...)
Show SMILES C[C@@H](N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(O)=O |wD:1.0,(2.98,-33.84,;2.98,-35.38,;1.65,-36.15,;1.65,-37.69,;.32,-38.46,;-1.02,-37.69,;-1.03,-36.15,;.31,-35.38,;-2.35,-38.46,;-2.35,-40.01,;-3.69,-40.79,;-3.68,-42.32,;-5.02,-43.09,;-5.02,-44.63,;-3.69,-45.4,;-3.69,-46.94,;-2.35,-44.62,;-2.35,-43.09,;-1.02,-42.31,;-5.02,-40.02,;-6.35,-40.79,;-7.69,-40.02,;-7.69,-38.47,;-9.02,-37.7,;-6.35,-37.7,;-6.35,-36.17,;-7.68,-35.4,;-9.01,-36.18,;-7.68,-33.87,;-6.34,-33.09,;-5.01,-33.86,;-5.01,-35.4,;-3.68,-36.18,;-5.02,-38.47,;-3.69,-37.7,;4.31,-36.15,;5.65,-35.38,;4.31,-37.69,)|
Show InChI InChI=1S/C29H24Cl3FN2O3/c1-16(29(37)38)34-11-9-17(10-12-34)18-13-22(20-6-5-19(33)15-25(20)32)21-7-8-27(36)35(26(21)14-18)28-23(30)3-2-4-24(28)31/h2-8,13-17H,9-12H2,1H3,(H,37,38)/t16-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175757
PNG
((2S)-2-(4-(5-(2-chloro-4-fluorophenyl)-1-(2,6-dich...)
Show SMILES C[C@H](N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(O)=O |wU:1.0,(22.43,-33.2,;22.43,-34.74,;21.1,-35.51,;21.1,-37.05,;19.77,-37.82,;18.43,-37.05,;18.42,-35.51,;19.76,-34.74,;17.1,-37.83,;17.1,-39.38,;15.76,-40.15,;15.77,-41.69,;14.43,-42.45,;14.43,-43.99,;15.76,-44.76,;15.76,-46.3,;17.1,-43.99,;17.1,-42.45,;18.43,-41.68,;14.43,-39.38,;13.1,-40.16,;11.76,-39.38,;11.76,-37.84,;10.43,-37.07,;13.1,-37.07,;13.1,-35.53,;11.77,-34.77,;10.44,-35.54,;11.77,-33.23,;13.11,-32.46,;14.44,-33.23,;14.44,-34.77,;15.77,-35.54,;14.43,-37.84,;15.76,-37.06,;23.76,-35.51,;25.1,-34.74,;23.76,-37.05,)|
Show InChI InChI=1S/C29H24Cl3FN2O3/c1-16(29(37)38)34-11-9-17(10-12-34)18-13-22(20-6-5-19(33)15-25(20)32)21-7-8-27(36)35(26(21)14-18)28-23(30)3-2-4-24(28)31/h2-8,13-17H,9-12H2,1H3,(H,37,38)/t16-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175762
PNG
(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)...)
Show SMILES CC1(C)CC(=CC(C)(C)N1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |c:4,(2.04,.58,;2.06,2.12,;3.39,2.89,;.73,1.35,;-.61,2.12,;-.61,3.66,;.72,4.43,;2.05,5.21,;-.61,5.2,;2.06,3.66,;-1.94,1.34,;-1.94,-.21,;-3.27,-.98,;-3.27,-2.51,;-4.61,-3.28,;-4.61,-4.82,;-3.27,-5.59,;-3.27,-7.13,;-1.94,-4.81,;-1.94,-3.28,;-.61,-2.5,;-4.61,-.21,;-5.94,-.98,;-7.28,-.21,;-7.28,1.34,;-8.61,2.11,;-5.94,2.1,;-5.94,3.64,;-7.27,4.4,;-8.6,3.63,;-7.27,5.94,;-5.93,6.72,;-4.6,5.94,;-4.6,4.41,;-3.27,3.63,;-4.61,1.34,;-3.28,2.11,)|
Show InChI InChI=1S/C30H26Cl3FN2O/c1-29(2)15-18(16-30(3,4)35-29)17-12-22(20-9-8-19(34)14-25(20)33)21-10-11-27(37)36(26(21)13-17)28-23(31)6-5-7-24(28)32/h5-15,35H,16H2,1-4H3
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n/an/a 3.32n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175755
PNG
(2-(4-(5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorop...)
Show SMILES CC(C)(N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(O)=O |(34.29,-15.36,;33.51,-14.03,;32.74,-12.7,;32.18,-14.8,;32.18,-16.34,;30.85,-17.11,;29.51,-16.34,;29.51,-14.8,;30.84,-14.03,;28.18,-17.12,;28.18,-18.67,;26.85,-19.44,;26.85,-20.98,;25.51,-21.74,;25.51,-23.28,;26.85,-24.05,;26.85,-25.59,;28.18,-23.28,;28.18,-21.74,;29.51,-20.97,;25.51,-18.67,;24.18,-19.45,;22.84,-18.67,;22.84,-17.13,;21.51,-16.35,;24.18,-16.36,;24.18,-14.82,;22.85,-14.06,;21.52,-14.83,;22.85,-12.52,;24.19,-11.75,;25.52,-12.52,;25.52,-14.06,;26.85,-14.83,;25.51,-17.12,;26.84,-16.35,;34.84,-13.25,;36.18,-14.01,;34.83,-11.71,)|
Show InChI InChI=1S/C30H26Cl3FN2O3/c1-30(2,29(38)39)35-12-10-17(11-13-35)18-14-22(20-7-6-19(34)16-25(20)33)21-8-9-27(37)36(26(21)15-18)28-23(31)4-3-5-24(28)32/h3-9,14-17H,10-13H2,1-2H3,(H,38,39)
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n/an/a 3.75n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175753
PNG
((2R)-2-(4-(5-(2-chloro-4-fluorophenyl)-1-(2,6-dich...)
Show SMILES C[C@@H](N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)C(O)=O |wD:1.0,(2.98,-33.84,;2.98,-35.38,;1.65,-36.15,;1.65,-37.69,;.32,-38.46,;-1.02,-37.69,;-1.03,-36.15,;.31,-35.38,;-2.35,-38.46,;-2.35,-40.01,;-3.69,-40.79,;-3.68,-42.32,;-5.02,-43.09,;-5.02,-44.63,;-3.69,-45.4,;-3.69,-46.94,;-2.35,-44.62,;-2.35,-43.09,;-1.02,-42.31,;-5.02,-40.02,;-6.35,-40.79,;-7.69,-40.02,;-7.69,-38.47,;-9.02,-37.7,;-6.35,-37.7,;-6.35,-36.17,;-7.68,-35.4,;-9.01,-36.18,;-7.68,-33.87,;-6.34,-33.09,;-5.01,-33.86,;-5.01,-35.4,;-3.68,-36.18,;-5.02,-38.47,;-3.69,-37.7,;4.31,-36.15,;5.65,-35.38,;4.31,-37.69,)|
Show InChI InChI=1S/C29H24Cl3FN2O3/c1-16(29(37)38)34-11-9-17(10-12-34)18-13-22(20-6-5-19(33)15-25(20)32)21-7-8-27(36)35(26(21)14-18)28-23(30)3-2-4-24(28)31/h2-8,13-17H,9-12H2,1H3,(H,37,38)/t16-/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of TNF alpha release in THP1 cells


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM26198
PNG
(4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11....)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1ccc(F)cc1c1c2cc[nH]c1=O
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of protein kinase Jak 3


Bioorg Med Chem Lett 12: 1219-23 (2002)


BindingDB Entry DOI: 10.7270/Q2JW8D67
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175751
PNG
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccc(F)cc1F |(18.46,6,;17.14,5.23,;17.91,3.89,;16.36,6.56,;15.8,4.46,;15.8,2.92,;14.47,2.15,;13.13,2.91,;13.13,4.45,;14.47,5.22,;11.8,2.14,;10.47,2.9,;9.13,2.13,;7.8,2.9,;7.8,4.43,;6.48,5.2,;5.14,4.43,;6.47,6.73,;7.81,7.52,;9.14,6.74,;9.14,5.2,;10.47,4.43,;6.46,2.13,;5.13,2.9,;6.47,.59,;7.8,-.19,;9.13,.59,;10.47,-.18,;11.81,.59,;10.47,-1.72,;9.13,-2.49,;9.13,-4.03,;10.47,-4.8,;10.47,-6.34,;11.81,-4.02,;11.8,-2.48,;13.13,-1.71,)|
Show InChI InChI=1S/C29H27Cl2F2N3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(32)15-23(19)33)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3
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n/an/a 5.20n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of LPS stimulated TNF alpha release in whole blood


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175761
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluor...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccc(F)cc1Cl |(3.3,5.4,;1.97,4.62,;2.74,3.29,;1.2,5.95,;.64,3.85,;.63,2.31,;-.69,1.54,;-2.04,2.31,;-2.04,3.85,;-.7,4.62,;-3.37,1.53,;-4.7,2.3,;-6.03,1.52,;-7.36,2.29,;-7.36,3.83,;-8.69,4.59,;-10.02,3.82,;-8.7,6.13,;-7.36,6.9,;-6.02,6.13,;-6.02,4.59,;-4.69,3.82,;-8.7,1.52,;-10.04,2.29,;-8.7,-.02,;-7.36,-.8,;-6.03,-.02,;-4.7,-.79,;-3.36,-.02,;-4.7,-2.33,;-6.03,-3.1,;-6.03,-4.63,;-4.7,-5.41,;-4.7,-6.95,;-3.36,-4.63,;-3.37,-3.09,;-2.03,-2.32,)|
Show InChI InChI=1S/C29H27Cl3FN3O/c1-29(2,3)35-13-11-17(12-14-35)24-16-25-20(27(34-24)19-8-7-18(33)15-23(19)32)9-10-26(37)36(25)28-21(30)5-4-6-22(28)31/h4-10,15-17H,11-14H2,1-3H3
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n/an/a 5.30n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of LPS stimulated TNF alpha release in whole blood


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175747
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chlorophenyl)-...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(19.17,-37.34,;17.84,-38.12,;18.62,-39.45,;17.07,-36.79,;16.51,-38.89,;16.51,-40.43,;15.18,-41.2,;13.84,-40.43,;13.83,-38.89,;15.17,-38.12,;12.51,-41.21,;12.51,-42.76,;11.17,-43.53,;11.18,-45.07,;9.84,-45.84,;9.84,-47.37,;11.17,-48.15,;12.51,-47.37,;12.51,-45.83,;13.84,-45.06,;9.84,-42.76,;8.51,-43.54,;7.17,-42.76,;7.17,-41.22,;5.84,-40.45,;8.51,-40.45,;8.51,-38.92,;7.18,-38.15,;5.85,-38.92,;7.18,-36.61,;8.52,-35.84,;9.85,-36.61,;9.85,-38.15,;11.18,-38.92,;9.84,-41.22,;11.17,-40.45,)|
Show InChI InChI=1S/C30H29Cl3N2O/c1-30(2,3)34-15-13-19(14-16-34)20-17-23(21-7-4-5-8-24(21)31)22-11-12-28(36)35(27(22)18-20)29-25(32)9-6-10-26(29)33/h4-12,17-19H,13-16H2,1-3H3
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n/an/a 6.40n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of LPS stimulated TNF alpha release in whole blood


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175756
PNG
(CHEMBL199632 | methyl 2-(4-(5-(2-chloro-4-fluoroph...)
Show SMILES COC(=O)C(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(20.15,-17.01,;20.14,-15.47,;18.8,-14.71,;18.79,-13.17,;17.48,-15.49,;18.25,-16.82,;16.7,-14.16,;16.14,-16.26,;16.14,-17.8,;14.81,-18.57,;13.47,-17.81,;13.47,-16.26,;14.81,-15.49,;12.14,-18.58,;12.15,-20.13,;10.81,-20.9,;10.81,-22.44,;9.48,-23.21,;9.47,-24.74,;10.81,-25.52,;10.81,-27.06,;12.15,-24.74,;12.14,-23.2,;13.47,-22.43,;9.48,-20.13,;8.15,-20.91,;6.81,-20.13,;6.81,-18.59,;5.47,-17.82,;8.14,-17.82,;8.15,-16.29,;6.82,-15.52,;5.49,-16.29,;6.81,-13.98,;8.15,-13.21,;9.49,-13.98,;9.48,-15.52,;10.82,-16.29,;9.47,-18.59,;10.81,-17.82,)|
Show InChI InChI=1S/C31H28Cl3FN2O3/c1-31(2,30(39)40-3)36-13-11-18(12-14-36)19-15-23(21-8-7-20(35)17-26(21)34)22-9-10-28(38)37(27(22)16-19)29-24(32)5-4-6-25(29)33/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 6.70n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of P38 alpha MAPK


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175759
PNG
(7-(1-tert-butylpiperidin-4-yl)-5-(2-chlorophenyl)-...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccccc1Cl |(34.74,5.09,;33.42,4.32,;34.19,2.98,;32.64,5.65,;32.08,3.55,;32.08,2.01,;30.75,1.24,;29.41,2,;29.41,3.54,;30.75,4.31,;28.08,1.23,;26.74,1.99,;25.41,1.22,;24.08,1.99,;24.08,3.52,;22.75,4.29,;21.42,3.52,;22.75,5.82,;24.09,6.6,;25.42,5.83,;25.42,4.29,;26.75,3.52,;22.74,1.22,;21.41,1.99,;22.74,-.32,;24.08,-1.1,;25.41,-.32,;26.75,-1.09,;28.08,-.32,;26.75,-2.63,;25.41,-3.4,;25.41,-4.94,;26.75,-5.71,;28.09,-4.93,;28.08,-3.39,;29.41,-2.62,)|
Show InChI InChI=1S/C29H28Cl3N3O/c1-29(2,3)34-15-13-18(14-16-34)24-17-25-20(27(33-24)19-7-4-5-8-21(19)30)11-12-26(36)35(25)28-22(31)9-6-10-23(28)32/h4-12,17-18H,13-16H2,1-3H3
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n/an/a 6.80n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of LPS stimulated TNF alpha release in whole blood


Bioorg Med Chem Lett 16: 64-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.065
BindingDB Entry DOI: 10.7270/Q2TT4QH8
More data for this
Ligand-Target Pair
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