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Compile Data Set for Download or QSAR

Found 393 hits with Last Name = 'schwartz' and Initial = 'cd'   
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))		BDBM50122385
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-pipe...)
Show SMILES Clc1ccccc1-c1cc(CN2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H23Cl3N4O/c26-20-5-2-1-4-17(20)18-12-16(15-31-10-8-29-9-11-31)13-23-19(18)14-30-25(33)32(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,29H,8-11,14-15H2,(H,30,33)
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122387
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(OC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H21Cl3FN3O2/c26-20-2-1-3-21(27)24(20)32-23-12-16(34-15-6-8-30-9-7-15)11-18(19(23)13-31-25(32)33)17-5-4-14(29)10-22(17)28/h1-5,10-12,15,30H,6-9,13H2,(H,31,33)
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122386
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCNCC1
Show InChI InChI=1S/C25H21Cl3FN3O/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(29)12-22(17)28/h1-5,10-12,14,30H,6-9,13H2,(H,31,33)
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))		BDBM15240
PNG
(4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluorometh...)
Show SMILES C[C@H](Nc1nccc(n1)-c1c(nc(C2CCNCC2)n1C)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38

Bioorg Med Chem Lett 12: 689-92 (2002)


BindingDB Entry DOI: 10.7270/Q2930TQS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50375790
PNG
(CHEMBL270004)
Show SMILES CC(C)(N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(6.02,.44,;5.14,-.82,;4.29,-2.11,;6.4,-1.7,;3.86,.05,;2.61,-.87,;3.82,1.59,;2.48,2.33,;1.15,1.54,;-.19,2.29,;-1.51,1.49,;-1.49,-.05,;-2.81,-.83,;-2.79,-2.37,;-4.12,-3.16,;-4.1,-4.7,;-2.75,-5.45,;-1.42,-4.66,;-1.45,-3.12,;-.13,-2.33,;-4.15,-.08,;-5.46,-.87,;-6.8,-.12,;-6.82,1.42,;-8.17,2.17,;-5.5,2.21,;-5.52,3.75,;-6.86,4.5,;-8.18,3.71,;-6.88,6.04,;-5.56,6.83,;-4.21,6.08,;-4.19,4.54,;-2.85,3.79,;-4.16,1.45,;-2.85,2.24,)|
Show InChI InChI=1S/C27H24Cl3N3O3/c1-27(2,31)26(35)32-12-13-36-16-14-19(17-6-3-4-7-20(17)28)18-10-11-24(34)33(23(18)15-16)25-21(29)8-5-9-22(25)30/h3-11,14-15H,12-13,31H2,1-2H3,(H,32,35)
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2222-6 (2008)


Article DOI: 10.1016/j.bmcl.2006.10.097
BindingDB Entry DOI: 10.7270/Q23T9J36
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122390
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(CN2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H22Cl3FN4O/c26-20-2-1-3-21(27)24(20)33-23-11-15(14-32-8-6-30-7-9-32)10-18(19(23)13-31-25(33)34)17-5-4-16(29)12-22(17)28/h1-5,10-12,30H,6-9,13-14H2,(H,31,34)
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))		BDBM50219316
PNG
(CHEMBL545353)
Show SMILES Cl.Cl.C[C@H](Nc1nccc(n1)-c1cc(nnc1-c1cccc(c1)C(F)(F)F)C1CCNCC1)c1ccccc1 |r|
Show InChI InChI=1S/C28H27F3N6.2ClH/c1-18(19-6-3-2-4-7-19)34-27-33-15-12-24(35-27)23-17-25(20-10-13-32-14-11-20)36-37-26(23)21-8-5-9-22(16-21)28(29,30)31;;/h2-9,12,15-18,20,32H,10-11,13-14H2,1H3,(H,33,34,35);2*1H/t18-;;/m0../s1
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n/an/a 0.150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38

Bioorg Med Chem Lett 12: 689-92 (2002)


BindingDB Entry DOI: 10.7270/Q2930TQS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50375797
PNG
(CHEMBL269792)
Show SMILES C[C@H](N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |wU:1.1,(30.05,-2.81,;29.98,-1.26,;31.21,-.38,;28.7,-.38,;27.45,-1.31,;28.66,1.16,;27.32,1.9,;25.99,1.11,;24.65,1.86,;23.33,1.07,;23.35,-.48,;22.03,-1.26,;22.05,-2.8,;20.72,-3.59,;20.74,-5.13,;22.09,-5.88,;23.42,-5.09,;23.39,-3.55,;24.71,-2.76,;20.69,-.51,;19.37,-1.3,;18.03,-.55,;18.01,.99,;16.67,1.74,;19.33,1.79,;19.31,3.33,;17.98,4.08,;16.65,3.29,;17.95,5.61,;19.28,6.41,;20.63,5.66,;20.65,4.12,;21.99,3.36,;20.67,1.03,;21.99,1.81,)|
Show InChI InChI=1S/C26H22Cl3N3O3/c1-15(30)26(34)31-11-12-35-16-13-19(17-5-2-3-6-20(17)27)18-9-10-24(33)32(23(18)14-16)25-21(28)7-4-8-22(25)29/h2-10,13-15H,11-12,30H2,1H3,(H,31,34)/t15-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2222-6 (2008)


Article DOI: 10.1016/j.bmcl.2006.10.097
BindingDB Entry DOI: 10.7270/Q23T9J36
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122379
PNG
(7-(1-tert-Butyl-piperidin-4-yl)-5-(2-chloro-4-fluo...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc2N(C(=O)NCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H29Cl3FN3O/c1-29(2,3)35-11-9-17(10-12-35)18-13-21(20-8-7-19(33)15-25(20)32)22-16-34-28(37)36(26(22)14-18)27-23(30)5-4-6-24(27)31/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,34,37)
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122384
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-(pip...)
Show SMILES Clc1ccccc1-c1cc(OC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H22Cl3N3O2/c26-20-5-2-1-4-17(20)18-12-16(33-15-8-10-29-11-9-15)13-23-19(18)14-30-25(32)31(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29H,8-11,14H2,(H,30,32)
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50375796
PNG
(CHEMBL255403)
Show SMILES C[C@@H](N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |wD:1.1,(6.2,-17.24,;6.13,-15.68,;7.35,-14.8,;4.85,-14.8,;3.6,-15.73,;4.81,-13.26,;3.47,-12.52,;2.14,-13.31,;.8,-12.56,;-.53,-13.36,;-.5,-14.9,;-1.82,-15.69,;-1.8,-17.22,;-3.13,-18.01,;-3.11,-19.55,;-1.76,-20.31,;-.44,-19.51,;-.46,-17.97,;.86,-17.18,;-3.16,-14.94,;-4.48,-15.72,;-5.82,-14.98,;-5.84,-13.43,;-7.19,-12.69,;-4.52,-12.64,;-4.54,-11.1,;-5.87,-10.35,;-7.2,-11.14,;-5.9,-8.81,;-4.57,-8.02,;-3.23,-8.77,;-3.2,-10.31,;-1.86,-11.06,;-3.18,-13.4,;-1.86,-12.61,)|
Show InChI InChI=1S/C26H22Cl3N3O3/c1-15(30)26(34)31-11-12-35-16-13-19(17-5-2-3-6-20(17)27)18-9-10-24(33)32(23(18)14-16)25-21(28)7-4-8-22(25)29/h2-10,13-15H,11-12,30H2,1H3,(H,31,34)/t15-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2222-6 (2008)


Article DOI: 10.1016/j.bmcl.2006.10.097
BindingDB Entry DOI: 10.7270/Q23T9J36
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		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/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122382
PNG
(5-(2-Chloro-4-fluoro-phenyl)-7-[1-(1-cyclopropyl-e...)
Show SMILES CC(C1CC1)N1CCC(CC1)c1cc2N(C(=O)NCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C30H29Cl3FN3O/c1-17(18-5-6-18)36-11-9-19(10-12-36)20-13-23(22-8-7-21(34)15-27(22)33)24-16-35-30(38)37(28(24)14-20)29-25(31)3-2-4-26(29)32/h2-4,7-8,13-15,17-19H,5-6,9-12,16H2,1H3,(H,35,38)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50375798
PNG
(CHEMBL437024)
Show SMILES NCC(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(7.26,-41.02,;5.95,-41.95,;4.71,-41.09,;3.48,-41.96,;4.7,-39.54,;3.36,-38.78,;2.03,-39.56,;.69,-38.79,;-.64,-39.57,;-.64,-41.11,;-1.97,-41.88,;-1.97,-43.42,;-3.31,-44.19,;-3.31,-45.73,;-1.98,-46.5,;-.64,-45.72,;-.64,-44.18,;.69,-43.41,;-3.3,-41.11,;-4.63,-41.88,;-5.96,-41.11,;-5.96,-39.57,;-7.29,-38.81,;-4.63,-38.79,;-4.63,-37.25,;-5.95,-36.48,;-7.28,-37.26,;-5.95,-34.95,;-4.62,-34.17,;-3.28,-34.94,;-3.28,-36.48,;-1.95,-37.25,;-3.3,-39.57,;-1.97,-38.81,)|
Show InChI InChI=1S/C25H20Cl3N3O3/c26-19-5-2-1-4-16(19)18-12-15(34-11-10-30-23(32)14-29)13-22-17(18)8-9-24(33)31(22)25-20(27)6-3-7-21(25)28/h1-9,12-13H,10-11,14,29H2,(H,30,32)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2222-6 (2008)


Article DOI: 10.1016/j.bmcl.2006.10.097
BindingDB Entry DOI: 10.7270/Q23T9J36
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122377
PNG
(5-(2-Chloro-4-fluoro-phenyl)-7-(1-cyclobutyl-piper...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCN(CC1)C1CCC1
Show InChI InChI=1S/C29H27Cl3FN3O/c30-24-5-2-6-25(31)28(24)36-27-14-18(17-9-11-35(12-10-17)20-3-1-4-20)13-22(23(27)16-34-29(36)37)21-8-7-19(33)15-26(21)32/h2,5-8,13-15,17,20H,1,3-4,9-12,16H2,(H,34,37)
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122405
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES CN1CCC(CC1)c1cc2N(C(=O)NCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H23Cl3FN3O/c1-32-9-7-15(8-10-32)16-11-19(18-6-5-17(30)13-23(18)29)20-14-31-26(34)33(24(20)12-16)25-21(27)3-2-4-22(25)28/h2-6,11-13,15H,7-10,14H2,1H3,(H,31,34)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122395
PNG
(5-(2-Chloro-4-fluoro-phenyl)-7-(1-cyclopropylmethy...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCN(CC2CC2)CC1
Show InChI InChI=1S/C29H27Cl3FN3O/c30-24-2-1-3-25(31)28(24)36-27-13-19(18-8-10-35(11-9-18)16-17-4-5-17)12-22(23(27)15-34-29(36)37)21-7-6-20(33)14-26(21)32/h1-3,6-7,12-14,17-18H,4-5,8-11,15-16H2,(H,34,37)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50375788
PNG
(CHEMBL257697)
Show SMILES NC(CO)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |w:1.0,(30.03,-41.17,;28.7,-41.95,;28.71,-43.49,;30.05,-44.25,;27.36,-41.18,;26.03,-41.96,;27.35,-39.63,;26.01,-38.88,;24.67,-39.65,;23.34,-38.88,;22,-39.66,;22.01,-41.2,;20.68,-41.97,;20.68,-43.51,;19.34,-44.28,;19.34,-45.82,;20.67,-46.59,;22.01,-45.81,;22.01,-44.28,;23.34,-43.5,;19.35,-41.2,;18.02,-41.97,;16.69,-41.21,;16.69,-39.66,;15.35,-38.9,;18.02,-38.89,;18.02,-37.34,;16.7,-36.58,;15.36,-37.35,;16.69,-35.04,;18.03,-34.26,;19.37,-35.03,;19.37,-36.57,;20.7,-37.34,;19.35,-39.66,;20.68,-38.9,)|
Show InChI InChI=1S/C26H22Cl3N3O4/c27-19-5-2-1-4-16(19)18-12-15(36-11-10-31-26(35)22(30)14-33)13-23-17(18)8-9-24(34)32(23)25-20(28)6-3-7-21(25)29/h1-9,12-13,22,33H,10-11,14,30H2,(H,31,35)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2222-6 (2008)


Article DOI: 10.1016/j.bmcl.2006.10.097
BindingDB Entry DOI: 10.7270/Q23T9J36
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122391
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-(pip...)
Show SMILES Clc1ccccc1-c1cc(NC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H23Cl3N4O/c26-20-5-2-1-4-17(20)18-12-16(31-15-8-10-29-11-9-15)13-23-19(18)14-30-25(33)32(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29,31H,8-11,14H2,(H,30,33)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50375795
PNG
(CHEMBL403389)
Show SMILES NCCC(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(28.21,-17.45,;26.85,-16.74,;26.79,-15.19,;25.5,-14.3,;24.25,-15.23,;25.47,-12.76,;24.12,-12.02,;22.8,-12.81,;21.45,-12.07,;20.13,-12.86,;20.15,-14.4,;18.83,-15.19,;18.85,-16.73,;17.52,-17.51,;17.54,-19.05,;18.89,-19.81,;20.22,-19.01,;20.19,-17.48,;21.51,-16.68,;17.49,-14.44,;16.18,-15.22,;14.83,-14.48,;14.81,-12.94,;13.47,-12.19,;16.13,-12.14,;16.11,-10.6,;14.78,-9.85,;13.46,-10.64,;14.75,-8.31,;16.08,-7.52,;17.43,-8.27,;17.45,-9.81,;18.79,-10.56,;17.47,-12.9,;18.79,-12.12,)|
Show InChI InChI=1S/C26H22Cl3N3O3/c27-20-5-2-1-4-17(20)19-14-16(35-13-12-31-24(33)10-11-30)15-23-18(19)8-9-25(34)32(23)26-21(28)6-3-7-22(26)29/h1-9,14-15H,10-13,30H2,(H,31,33)
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n/an/a 0.570n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2222-6 (2008)


Article DOI: 10.1016/j.bmcl.2006.10.097
BindingDB Entry DOI: 10.7270/Q23T9J36
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


(Homo sapiens (Human))		BDBM50122376
PNG
(5-(2-Chloro-4-fluoro-phenyl)-7-(1-cyclobutylmethyl...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCN(CC2CCC2)CC1
Show InChI InChI=1S/C30H29Cl3FN3O/c31-25-5-2-6-26(32)29(25)37-28-14-20(19-9-11-36(12-10-19)17-18-3-1-4-18)13-23(24(28)16-35-30(37)38)22-8-7-21(34)15-27(22)33/h2,5-8,13-15,18-19H,1,3-4,9-12,16-17H2,(H,35,38)
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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 mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122383
PNG
(1-(2,6-Dichloro-phenyl)-5-(2,4-difluoro-phenyl)-7-...)
Show SMILES Fc1ccc(c(F)c1)-c1cc(NC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H22Cl2F2N4O/c26-20-2-1-3-21(27)24(20)33-23-12-16(32-15-6-8-30-9-7-15)11-18(19(23)13-31-25(33)34)17-5-4-14(28)10-22(17)29/h1-5,10-12,15,30,32H,6-9,13H2,(H,31,34)
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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 mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))		BDBM50219323
PNG
(CHEMBL161276)
Show SMILES C[C@H](Nc1nccc(n1)-c1cc(nnc1-c1cccc(c1)C(F)(F)F)N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C27H26F3N7/c1-18(19-6-3-2-4-7-19)33-26-32-11-10-23(34-26)22-17-24(37-14-12-31-13-15-37)35-36-25(22)20-8-5-9-21(16-20)27(28,29)30/h2-11,16-18,31H,12-15H2,1H3,(H,32,33,34)/t18-/m0/s1
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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 Mitogen-activated protein kinase p38

Bioorg Med Chem Lett 12: 689-92 (2002)


BindingDB Entry DOI: 10.7270/Q2930TQS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122389
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES CC(C)N1CCC(CC1)c1cc2N(C(=O)NCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)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 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50375792
PNG
(CHEMBL257236)
Show SMILES Oc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(-.42,-39.44,;-1.76,-40.22,;-1.75,-41.76,;-3.08,-42.53,;-3.08,-44.07,;-4.42,-44.84,;-4.42,-46.38,;-3.09,-47.15,;-1.75,-46.37,;-1.75,-44.83,;-.42,-44.06,;-4.41,-41.76,;-5.74,-42.53,;-7.07,-41.76,;-7.07,-40.22,;-8.41,-39.45,;-5.74,-39.44,;-5.74,-37.9,;-7.06,-37.13,;-8.4,-37.9,;-7.07,-35.59,;-5.73,-34.82,;-4.39,-35.59,;-4.39,-37.13,;-3.06,-37.9,;-4.41,-40.22,;-3.09,-39.45,)|
Show InChI InChI=1S/C21H12Cl3NO2/c22-16-5-2-1-4-13(16)15-10-12(26)11-19-14(15)8-9-20(27)25(19)21-17(23)6-3-7-18(21)24/h1-11,26H
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2222-6 (2008)


Article DOI: 10.1016/j.bmcl.2006.10.097
BindingDB Entry DOI: 10.7270/Q23T9J36
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


(Homo sapiens (Human))		BDBM50375794
PNG
(CHEMBL409901)
Show SMILES Clc1ccccc1-c1cc(OCCNC(=O)[C@@H]2CCCN2)cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc12 |wU:16.16,(24.63,-15.07,;23.3,-15.85,;23.3,-17.38,;21.96,-18.16,;20.63,-17.39,;20.63,-15.85,;21.97,-15.08,;21.97,-13.54,;23.3,-12.77,;23.3,-11.23,;24.63,-10.45,;25.97,-11.22,;27.3,-10.45,;28.64,-11.21,;28.61,-12.75,;27.21,-13.5,;29.93,-13.53,;30.06,-15.07,;31.52,-15.39,;32.33,-14.07,;31.33,-12.91,;21.97,-10.47,;20.64,-11.23,;19.31,-10.46,;19.31,-8.91,;17.99,-8.15,;16.66,-8.92,;17.99,-6.61,;19.32,-5.83,;20.66,-6.6,;20.66,-8.14,;21.99,-8.92,;17.98,-11.23,;16.65,-10.47,;17.98,-12.78,;19.31,-13.54,;20.64,-12.77,)|
Show InChI InChI=1S/C28H24Cl3N3O3/c29-21-6-2-1-5-18(21)20-15-17(37-14-13-33-28(36)24-9-4-12-32-24)16-25-19(20)10-11-26(35)34(25)27-22(30)7-3-8-23(27)31/h1-3,5-8,10-11,15-16,24,32H,4,9,12-14H2,(H,33,36)/t24-/m0/s1
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n/an/a 0.75n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2222-6 (2008)


Article DOI: 10.1016/j.bmcl.2006.10.097
BindingDB Entry DOI: 10.7270/Q23T9J36
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50375789
PNG
(CHEMBL256421)
Show SMILES Clc1ccccc1-c1cc(OCCNC(=O)[C@H]2CCCN2)cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc12 |wD:16.16,(1.2,-29.61,;-.13,-30.38,;-.13,-31.92,;-1.47,-32.7,;-2.8,-31.92,;-2.8,-30.38,;-1.46,-29.62,;-1.46,-28.08,;-.13,-27.31,;-.14,-25.76,;1.2,-24.99,;2.53,-25.76,;3.87,-24.98,;5.21,-25.74,;5.18,-27.28,;3.78,-28.04,;6.49,-28.06,;6.63,-29.6,;8.08,-29.93,;8.9,-28.6,;7.9,-27.45,;-1.47,-25,;-2.79,-25.77,;-4.12,-24.99,;-4.12,-23.45,;-5.44,-22.68,;-6.78,-23.45,;-5.45,-21.14,;-4.11,-20.37,;-2.77,-21.14,;-2.77,-22.68,;-1.44,-23.45,;-5.45,-25.77,;-6.79,-25,;-5.45,-27.31,;-4.12,-28.07,;-2.79,-27.31,)|
Show InChI InChI=1S/C28H24Cl3N3O3/c29-21-6-2-1-5-18(21)20-15-17(37-14-13-33-28(36)24-9-4-12-32-24)16-25-19(20)10-11-26(35)34(25)27-22(30)7-3-8-23(27)31/h1-3,5-8,10-11,15-16,24,32H,4,9,12-14H2,(H,33,36)/t24-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2222-6 (2008)


Article DOI: 10.1016/j.bmcl.2006.10.097
BindingDB Entry DOI: 10.7270/Q23T9J36
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122407
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-pipe...)
Show SMILES Clc1ccccc1-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCNCC1
Show InChI InChI=1S/C25H22Cl3N3O/c26-20-5-2-1-4-17(20)18-12-16(15-8-10-29-11-9-15)13-23-19(18)14-30-25(32)31(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29H,8-11,14H2,(H,30,32)
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue


(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
H2-K region expressed gene 2, rat orthologue


(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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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))		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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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
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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n/an/a 1.10n/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


(Homo sapiens (Human))		BDBM50122400
PNG
(5-(2-Chloro-4-fluoro-phenyl)-7-(1-cyclopropyl-pipe...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCN(CC1)C1CC1
Show InChI InChI=1S/C28H25Cl3FN3O/c29-23-2-1-3-24(30)27(23)35-26-13-17(16-8-10-34(11-9-16)19-5-6-19)12-21(22(26)15-33-28(35)36)20-7-4-18(32)14-25(20)31/h1-4,7,12-14,16,19H,5-6,8-11,15H2,(H,33,36)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122398
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C(=O)N1CCNCC1
Show InChI InChI=1S/C25H20Cl3FN4O2/c26-19-2-1-3-20(27)23(19)33-22-11-14(24(34)32-8-6-30-7-9-32)10-17(18(22)13-31-25(33)35)16-5-4-15(29)12-21(16)28/h1-5,10-12,30H,6-9,13H2,(H,31,35)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
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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n/an/a 1.20n/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


(Homo sapiens (Human))		BDBM50122373
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES CCN1CCC(CC1)c1cc2N(C(=O)NCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H25Cl3FN3O/c1-2-33-10-8-16(9-11-33)17-12-20(19-7-6-18(31)14-24(19)30)21-15-32-27(35)34(25(21)13-17)26-22(28)4-3-5-23(26)29/h3-7,12-14,16H,2,8-11,15H2,1H3,(H,32,35)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
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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n/an/a 1.30n/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 11/12/13/14


(Homo sapiens (Human))		BDBM50219315
PNG
(CHEMBL161477)
Show SMILES C[C@H](Nc1nccc(n1)-c1cc(nnc1-c1cccc(c1)C(F)(F)F)N(C)CCN(C)C)c1ccccc1
Show InChI InChI=1S/C28H30F3N7/c1-19(20-9-6-5-7-10-20)33-27-32-14-13-24(34-27)23-18-25(38(4)16-15-37(2)3)35-36-26(23)21-11-8-12-22(17-21)28(29,30)31/h5-14,17-19H,15-16H2,1-4H3,(H,32,33,34)/t19-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38

Bioorg Med Chem Lett 12: 689-92 (2002)


BindingDB Entry DOI: 10.7270/Q2930TQS
More data for this
Ligand-Target Pair
MHC class II antigen


(Homo sapiens (Human))		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 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for ...

Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50122378
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-pipe...)
Show SMILES Clc1ccccc1-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)N1CCNCC1
Show InChI InChI=1S/C24H21Cl3N4O/c25-19-5-2-1-4-16(19)17-12-15(30-10-8-28-9-11-30)13-22-18(17)14-29-24(32)31(22)23-20(26)6-3-7-21(23)27/h1-7,12-13,28H,8-11,14H2,(H,29,32)
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
More data for this
Ligand-Target Pair
MHC class II antigen


(Homo sapiens (Human))		BDBM50289286
PNG
(((R)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CCOC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C26H47N5O6/c1-7-37-26(36)30-20(14-18-11-9-8-10-12-18)24(34)31-21(16(4)5)25(35)28-17(6)23(33)29-19(22(27)32)13-15(2)3/h15-21H,7-14H2,1-6H3,(H2,27,32)(H,28,35)(H,29,33)(H,30,36)(H,31,34)/t17-,19-,20+,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for ...

Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50375799
PNG
(CHEMBL270611)
Show SMILES NC1(CC1)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(29.39,-28.26,;29.39,-26.72,;30.72,-25.94,;30.73,-27.48,;28.04,-25.99,;26.72,-26.8,;27.99,-24.45,;26.65,-23.69,;25.32,-24.47,;23.98,-23.7,;22.65,-24.48,;22.65,-26.02,;21.32,-26.79,;21.32,-28.33,;19.98,-29.1,;19.98,-30.64,;21.32,-31.41,;22.66,-30.63,;22.65,-29.09,;23.98,-28.32,;19.99,-26.02,;18.67,-26.79,;17.34,-26.02,;17.34,-24.48,;16,-23.72,;18.67,-23.7,;18.67,-22.16,;17.34,-21.39,;16.01,-22.17,;17.34,-19.86,;18.68,-19.08,;20.01,-19.85,;20.01,-21.39,;21.35,-22.16,;20,-24.48,;21.32,-23.72,)|
Show InChI InChI=1S/C27H22Cl3N3O3/c28-20-5-2-1-4-17(20)19-14-16(36-13-12-32-26(35)27(31)10-11-27)15-23-18(19)8-9-24(34)33(23)25-21(29)6-3-7-22(25)30/h1-9,14-15H,10-13,31H2,(H,32,35)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2222-6 (2008)


Article DOI: 10.1016/j.bmcl.2006.10.097
BindingDB Entry DOI: 10.7270/Q23T9J36
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50375805
PNG
(CHEMBL403925)
Show SMILES COc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(13.91,-23.23,;13.92,-24.77,;12.59,-25.55,;12.59,-27.09,;11.26,-27.86,;11.26,-29.4,;9.92,-30.17,;9.92,-31.71,;11.25,-32.48,;12.59,-31.7,;12.59,-30.16,;13.92,-29.39,;9.93,-27.09,;8.6,-27.86,;7.27,-27.09,;7.27,-25.55,;5.93,-24.78,;8.6,-24.77,;8.6,-23.23,;7.28,-22.46,;5.94,-23.24,;7.27,-20.93,;8.61,-20.15,;9.95,-20.92,;9.95,-22.46,;11.28,-23.23,;9.93,-25.55,;11.26,-24.78,)|
Show InChI InChI=1S/C22H14Cl3NO2/c1-28-13-11-16(14-5-2-3-6-17(14)23)15-9-10-21(27)26(20(15)12-13)22-18(24)7-4-8-19(22)25/h2-12H,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38alpha

Bioorg Med Chem Lett 18: 2222-6 (2008)


Article DOI: 10.1016/j.bmcl.2006.10.097
BindingDB Entry DOI: 10.7270/Q23T9J36
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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n/an/a 1.5n/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


(Homo sapiens (Human))		BDBM50122401
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-(pip...)
Show SMILES Clc1ccccc1-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C(=O)N1CCNCC1
Show InChI InChI=1S/C25H21Cl3N4O2/c26-19-5-2-1-4-16(19)17-12-15(24(33)31-10-8-29-9-11-31)13-22-18(17)14-30-25(34)32(22)23-20(27)6-3-7-21(23)28/h1-7,12-13,29H,8-11,14H2,(H,30,34)
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 277-80 (2002)


BindingDB Entry DOI: 10.7270/Q25X2884
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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n/an/a 1.60n/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 11/12/13/14


(Homo sapiens (Human))		BDBM50219322
PNG
(CHEMBL348754)
Show SMILES C[C@H](Nc1nccc(n1)-c1cc(nnc1-c1cccc(c1)C(F)(F)F)N1CCN(C)CC1)c1ccccc1
Show InChI InChI=1S/C28H28F3N7/c1-19(20-7-4-3-5-8-20)33-27-32-12-11-24(34-27)23-18-25(38-15-13-37(2)14-16-38)35-36-26(23)21-9-6-10-22(17-21)28(29,30)31/h3-12,17-19H,13-16H2,1-2H3,(H,32,33,34)/t19-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38

Bioorg Med Chem Lett 12: 689-92 (2002)


BindingDB Entry DOI: 10.7270/Q2930TQS
More data for this
Ligand-Target Pair
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