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Compile Data Set for Download or QSAR

Found 1109 hits for UniProtKB: P53778   
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 11/12/13/14


(Homo sapiens (Human))
BDBM15244
PNG
(5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfa...)
Show SMILES Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 |(-1.69,6.87,;-1.69,5.33,;-.36,4.56,;-.36,3.02,;-1.69,2.25,;-1.69,.71,;-3.03,-.06,;-3.03,-1.6,;-4.36,-2.37,;-5.75,-1.54,;-7.08,-2.31,;-7.08,-3.85,;-5.75,-4.62,;-4.42,-3.85,;-5.75,-6.16,;-7.08,-6.93,;-8.42,-6.16,;-8.42,-4.62,;-9.75,-3.85,;-8.42,-1.54,;-9.75,-2.31,;-8.42,,;-7.08,.77,;-5.75,,;-4.36,.71,;-3.03,3.02,;-4.36,2.25,;-3.03,4.56,)|
Show InChI InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
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0.800n/an/an/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of P38 mitogen activated protein kinase (unknown origin)


J Med Chem 62: 10005-10025 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01732
BindingDB Entry DOI: 10.7270/Q2ZG6WHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM19429
PNG
(4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine | S...)
Show SMILES Fc1ccc(cc1)-c1n[nH]cc1-c1ccncc1
Show InChI InChI=1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)
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600n/an/an/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of P38 mitogen activated protein kinase (unknown origin)


J Med Chem 62: 10005-10025 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01732
BindingDB Entry DOI: 10.7270/Q2ZG6WHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 12


(Homo sapiens (Human))
BDBM50463479
PNG
(CHEMBL4249925)
Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1
Show InChI InChI=1S/C19H17N5O3S2/c1-29(26,27)24-13-5-2-4-12(8-13)9-17(25)23-19-22-16(11-28-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11,24H,9H2,1H3,(H,20,21)(H,22,23,25)
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>2.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of p38gamma (unknown origin)


Bioorg Med Chem Lett 28: 2622-2626 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 12


(Homo sapiens (Human))
BDBM50463483
PNG
(CHEMBL4245242)
Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C26H29N5O2S/c32-24(31-26-30-23(17-34-26)22-16-29-25-21(22)7-2-10-28-25)15-19-4-1-6-20(14-19)33-13-3-5-18-8-11-27-12-9-18/h1-2,4,6-7,10,14,16-18,27H,3,5,8-9,11-13,15H2,(H,28,29)(H,30,31,32)
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>2.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of p38gamma (unknown origin)


Bioorg Med Chem Lett 28: 2622-2626 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 12


(Homo sapiens (Human))
BDBM50314776
PNG
(CHEMBL1089865 | N-Cyclopropyl-3-(1-(2,6-difluoroph...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O)C(=O)NC1CC1 |(1.2,-4.58,;-.13,-3.81,;-1.47,-4.58,;-2.8,-3.81,;-2.8,-2.27,;-1.47,-1.5,;-.14,-2.27,;1.2,-1.5,;2.53,-2.26,;3.86,-1.49,;5.33,-1.97,;6.23,-.72,;5.3,.54,;6.07,1.87,;7.56,1.95,;8.35,.6,;8.33,3.29,;7.49,4.58,;5.95,4.58,;5.29,3.22,;3.7,3.4,;3.86,.05,;2.53,.82,;2.53,2.36,;1.19,.04,;-.14,.81,;-4.14,-1.5,;-4.14,.04,;-5.47,-2.28,;-6.81,-1.51,;-8.35,-1.51,;-7.58,-.17,)|
Show InChI InChI=1S/C24H20F2N4O2/c1-13-6-7-14(22(31)28-16-8-9-16)10-17(13)18-11-15-12-27-30(23(15)29(2)24(18)32)21-19(25)4-3-5-20(21)26/h3-7,10-12,16H,8-9H2,1-2H3,(H,28,31)
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3.50E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38gamma


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 12


(Homo sapiens (Human))
BDBM50224883
PNG
(7-chloro-3-oxo-8-[(thiazol-5-ylmethyl)-amino]-11,1...)
Show SMILES Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1NCc1cncs1)n3
Show InChI InChI=1S/C20H18ClN7O3S/c21-13-5-15-17(6-14(13)24-9-12-8-23-11-32-12)30-3-1-2-4-31-19-16(7-22)25-10-18(27-19)28-20(29)26-15/h5-6,8,10-11,24H,1-4,9H2,(H2,26,27,28,29)
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>7.50E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of P38 gamma


Bioorg Med Chem Lett 17: 6593-601 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.063
BindingDB Entry DOI: 10.7270/Q2X067WT
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 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 11/12/13/14


(Homo sapiens (Human))
BDBM50222624
PNG
(CHEMBL357598)
Show SMILES Clc1ccccc1-c1nc(NC2CCNCC2)cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc12 |(10.11,-3.62,;8.78,-4.39,;8.78,-5.93,;7.43,-6.7,;6.1,-5.93,;6.11,-4.39,;7.45,-3.62,;7.47,-2.1,;8.8,-1.33,;8.8,.21,;10.13,.97,;11.46,.2,;12.79,.97,;14.12,.19,;14.12,-1.36,;12.79,-2.12,;11.46,-1.34,;7.47,.98,;6.14,.23,;4.81,.98,;4.81,2.52,;6.14,3.29,;7.47,2.52,;6.14,4.85,;4.81,5.62,;3.48,4.83,;3.48,3.29,;2.15,2.54,;3.48,.23,;2.13,1,;3.46,-1.31,;4.79,-2.08,;6.14,-1.31,)|
Show InChI InChI=1S/C25H21Cl3N4O/c26-18-5-2-1-4-16(18)24-17-8-9-23(33)32(25-19(27)6-3-7-20(25)28)21(17)14-22(31-24)30-15-10-12-29-13-11-15/h1-9,14-15,29H,10-13H2,(H,30,31)
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n/an/a 0.200n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50473625
PNG
(CHEMBL69319)
Show SMILES CN(C)C(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCC2CC2)n1)-c1ccc(F)cc1 |wU:9.12,5.5,wD:5.4,(23.19,-11.78,;22.43,-10.44,;23.2,-9.1,;20.89,-10.44,;20.11,-11.77,;20.12,-9.1,;20.89,-7.77,;19.36,-7.77,;17.82,-7.77,;17.05,-9.1,;17.82,-10.44,;19.34,-10.44,;15.51,-9.1,;14.6,-10.34,;13.12,-9.87,;13.14,-8.31,;14.61,-7.84,;11.81,-7.54,;11.81,-5.99,;10.46,-5.22,;9.13,-5.99,;9.13,-7.54,;7.79,-8.31,;6.46,-7.54,;5.12,-8.31,;4.36,-9.64,;3.59,-8.31,;10.46,-8.31,;11.89,-10.76,;12.04,-12.28,;10.8,-13.2,;9.38,-12.56,;8.04,-13.33,;9.22,-11.02,;10.48,-10.12,)|
Show InChI InChI=1S/C25H29FN6O3/c1-25(23(33)32(2)3)13-34-22(35-14-25)21-30-19(16-6-8-17(26)9-7-16)20(31-21)18-10-11-27-24(29-18)28-12-15-4-5-15/h6-11,15,22H,4-5,12-14H2,1-3H3,(H,30,31)(H,27,28,29)/t22-,25-
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n/an/a 0.200n/an/an/an/an/an/a



Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1)


J Med Chem 45: 2173-84 (2002)


Article DOI: 10.1021/jm011132l
BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222627
PNG
(CHEMBL356125)
Show SMILES CC(C)N1CCC(CC1)c1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(15.97,6.5,;15.96,4.96,;17.29,4.19,;14.61,4.2,;14.61,2.66,;13.28,1.91,;11.95,2.68,;11.95,4.22,;13.28,4.97,;10.62,1.91,;10.62,.37,;9.27,-.4,;9.27,-1.94,;7.92,-2.69,;7.92,-4.23,;9.25,-5.02,;10.59,-4.25,;10.59,-2.71,;11.92,-1.92,;7.94,.37,;6.61,-.4,;5.28,.39,;5.28,1.91,;3.95,2.68,;6.63,2.68,;6.63,4.22,;7.96,4.99,;9.29,4.22,;7.96,6.53,;6.63,7.32,;5.3,6.53,;5.3,4.99,;3.95,4.24,;7.96,1.91,;9.29,2.68,)|
Show InChI InChI=1S/C29H27Cl3N2O/c1-18(2)33-14-12-19(13-15-33)20-16-23(21-6-3-4-7-24(21)30)22-10-11-28(35)34(27(22)17-20)29-25(31)8-5-9-26(29)32/h3-11,16-19H,12-15H2,1-2H3
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n/an/a 0.200n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222628
PNG
(CHEMBL142697)
Show SMILES CN1C2CCC1CC(C2)Nc1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccccc1Cl |THB:9:7:1:3.4,(5,-1.84,;4,-.68,;2.5,-.29,;2.5,1.25,;3.83,2.03,;3.79,.89,;2.31,.48,;.98,1.25,;.96,-.29,;-.35,2.02,;-1.7,1.26,;-3.03,2.03,;-4.36,1.28,;-5.69,2.03,;-5.69,3.57,;-4.34,4.36,;-3.01,3.57,;-4.34,5.9,;-5.69,6.67,;-7.02,5.88,;-7.02,4.36,;-8.35,3.59,;-7.02,1.28,;-8.35,2.05,;-7.02,-.26,;-5.69,-1.03,;-4.36,-.26,;-3.03,-1.05,;-1.7,-.28,;-3.03,-2.57,;-4.38,-3.34,;-4.39,-4.88,;-3.06,-5.65,;-1.72,-4.88,;-1.72,-3.34,;-.39,-2.57,)|
Show InChI InChI=1S/C28H25Cl3N4O/c1-34-17-9-10-18(34)14-16(13-17)32-25-15-24-20(27(33-25)19-5-2-3-6-21(19)29)11-12-26(36)35(24)28-22(30)7-4-8-23(28)31/h2-8,11-12,15-18H,9-10,13-14H2,1H3,(H,32,33)
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n/an/a 0.400n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222629
PNG
(CHEMBL142187)
Show SMILES CN1C2CCC1CC(C2)Nc1cc2N(C(=O)NCc2c(c1)-c1ccccc1Cl)c1c(Cl)cccc1Cl |THB:9:7:1:3.4|
Show InChI InChI=1S/C28H27Cl3N4O/c1-34-18-9-10-19(34)12-16(11-18)33-17-13-21(20-5-2-3-6-23(20)29)22-15-32-28(36)35(26(22)14-17)27-24(30)7-4-8-25(27)31/h2-8,13-14,16,18-19,33H,9-12,15H2,1H3,(H,32,36)
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n/an/a 0.400n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50474810
PNG
(CHEMBL92082)
Show SMILES C[C@H](Nc1nccc(n1)-c1c(-c2ccc(F)cc2)c(=O)n2CCCn12)c1ccccc1
Show InChI InChI=1S/C24H22FN5O/c1-16(17-6-3-2-4-7-17)27-24-26-13-12-20(28-24)22-21(18-8-10-19(25)11-9-18)23(31)30-15-5-14-29(22)30/h2-4,6-13,16H,5,14-15H2,1H3,(H,26,27,28)/t16-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of LPS-stimulated p38-related TNF-alpha production in human peripheral blood mononuclear cells (PBMC)


J Med Chem 47: 2724-7 (2004)


Article DOI: 10.1021/jm049968m
BindingDB Entry DOI: 10.7270/Q2ZC85NQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50122995
PNG
((S)-3-(2-(1-methoxypropan-2-ylamino)pyridin-4-yl)-...)
Show SMILES COC[C@H](C)Nc1cc(ccn1)-c1c(nc2nc(N)ccn12)-c1ccccc1 |r|
Show InChI InChI=1S/C21H22N6O/c1-14(13-28-2)24-18-12-16(8-10-23-18)20-19(15-6-4-3-5-7-15)26-21-25-17(22)9-11-27(20)21/h3-12,14H,13H2,1-2H3,(H,23,24)(H2,22,25,26)/t14-/m0/s1
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Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced p38-related TNF-alpha production in human peripheral blood mononuclear cells


Bioorg Med Chem Lett 13: 347-50 (2003)


BindingDB Entry DOI: 10.7270/Q2G73D2C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(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& Co.

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38


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


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


(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& Co.

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50122996
PNG
(2-Phenyl-3-[2-((S)-1-phenyl-ethylamino)-pyrimidin-...)
Show SMILES C[C@H](Nc1nccc(n1)-c1c(nc2nc(N)ccn12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H21N7/c1-16(17-8-4-2-5-9-17)27-23-26-14-12-19(28-23)22-21(18-10-6-3-7-11-18)30-24-29-20(25)13-15-31(22)24/h2-16H,1H3,(H2,25,29,30)(H,26,27,28)/t16-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced p38-related TNF-alpha production in human peripheral blood mononuclear cells


Bioorg Med Chem Lett 13: 347-50 (2003)


BindingDB Entry DOI: 10.7270/Q2G73D2C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50194461
PNG
(7-amino-5-(2,4-difluorophenyl)-1-(2,6-difluorophen...)
Show SMILES Nc1cc2n(-c3c(F)cccc3F)c(=O)ccc2c(n1)-c1ccc(F)cc1F |(15,-16.28,;13.66,-17.04,;12.34,-16.27,;11.01,-17.03,;9.67,-16.27,;9.67,-14.73,;11.01,-13.96,;12.35,-14.72,;11.01,-12.4,;9.67,-11.64,;8.34,-12.41,;8.34,-13.96,;7,-14.73,;8.34,-17.03,;7.01,-16.26,;8.34,-18.57,;9.67,-19.35,;11,-18.57,;12.32,-19.35,;13.66,-18.59,;12.31,-20.89,;10.97,-21.64,;10.96,-23.18,;12.29,-23.96,;12.28,-25.51,;13.63,-23.19,;13.64,-21.66,;14.97,-20.89,)|
Show InChI InChI=1S/C20H11F4N3O/c21-10-4-5-11(15(24)8-10)19-12-6-7-18(28)27(16(12)9-17(25)26-19)20-13(22)2-1-3-14(20)23/h1-9H,(H2,25,26)
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n/an/a 0.690n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38


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


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


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



Merck Research Laboratories

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50492380
PNG
(CHEMBL2402001)
Show SMILES Cc1ccc(cn1)-c1ccc(s1)C(=O)Nc1cc(ccc1C)C(=O)NC1CC1
Show InChI InChI=1S/C22H21N3O2S/c1-13-3-5-15(21(26)24-17-7-8-17)11-18(13)25-22(27)20-10-9-19(28-20)16-6-4-14(2)23-12-16/h3-6,9-12,17H,7-8H2,1-2H3,(H,24,26)(H,25,27)
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n/an/a 0.720n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of p38 MAPK-mediated TNFalpha production in LPS-induced human whole blood preincubated for 5 mins prior to LPS-treatment measured after 6 ...


Bioorg Med Chem Lett 23: 4120-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.047
BindingDB Entry DOI: 10.7270/Q2FN193N
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50209771
PNG
(3,4-dihydroquinolin-2(1H)-one | CHEMBL388582 | Dih...)
Show SMILES O=C1CCc2ccccc2N1
Show InChI InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
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n/an/a 0.740n/an/an/an/an/an/a



Eberhard-Karls-University T£bingen

Curated by ChEMBL


Assay Description
Inhibition of mitogen-activated protein kinase p38 at 2 uM ATP


J Med Chem 50: 2060-6 (2007)


Article DOI: 10.1021/jm061061w
BindingDB Entry DOI: 10.7270/Q25B0588
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222626
PNG
(CHEMBL142289)
Show SMILES CC(C)N1CCC(CC1)c1cc2N(C(=O)CCc2c(c1)-c1ccc(F)cc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H28Cl3FN2O/c1-17(2)34-12-10-18(11-13-34)19-14-23(21-7-6-20(33)16-26(21)32)22-8-9-28(36)35(27(22)15-19)29-24(30)4-3-5-25(29)31/h3-7,14-18H,8-13H2,1-2H3
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n/an/a 0.800n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222619
PNG
(CHEMBL343682)
Show SMILES CC1(C)CC(CC(C)(C)N1)Nc1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccccc1Cl |(4.02,2.72,;4.04,1.18,;5.12,.09,;2.69,1.96,;1.38,1.19,;1.36,-.36,;2.69,-1.13,;1.35,-1.89,;4.02,-1.9,;4.02,-.36,;.03,1.96,;-1.3,1.19,;-2.63,1.96,;-3.96,1.21,;-5.29,1.96,;-5.29,3.5,;-3.94,4.27,;-2.61,3.5,;-3.94,5.83,;-5.29,6.6,;-6.62,5.81,;-6.62,4.27,;-7.95,3.52,;-6.62,1.21,;-7.97,1.98,;-6.63,-.33,;-5.3,-1.1,;-3.96,-.33,;-2.63,-1.12,;-1.3,-.35,;-2.64,-2.64,;-3.98,-3.41,;-3.99,-4.95,;-2.66,-5.72,;-1.32,-4.95,;-1.32,-3.41,;.01,-2.64,)|
Show InChI InChI=1S/C29H29Cl3N4O/c1-28(2)15-17(16-29(3,4)35-28)33-24-14-23-19(26(34-24)18-8-5-6-9-20(18)30)12-13-25(37)36(23)27-21(31)10-7-11-22(27)32/h5-14,17,35H,15-16H2,1-4H3,(H,33,34)
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n/an/a 0.800n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50474810
PNG
(CHEMBL92082)
Show SMILES C[C@H](Nc1nccc(n1)-c1c(-c2ccc(F)cc2)c(=O)n2CCCn12)c1ccccc1
Show InChI InChI=1S/C24H22FN5O/c1-16(17-6-3-2-4-7-17)27-24-26-13-12-20(28-24)22-21(18-8-10-19(25)11-9-18)23(31)30-15-5-14-29(22)30/h2-4,6-13,16H,5,14-15H2,1H3,(H,26,27,28)/t16-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of LPS-stimulated p38-related IL1-beta production in human peripheral blood mononuclear cells (PBMC)


J Med Chem 47: 2724-7 (2004)


Article DOI: 10.1021/jm049968m
BindingDB Entry DOI: 10.7270/Q2ZC85NQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50357902
PNG
(CHEMBL1738839)
Show SMILES [O-][n+]1ccc2c(cc(nc2c1-c1c(Cl)cccc1Cl)C1CCNCC1)-c1ccc(F)cc1F |(3.73,1.38,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,3.08,;-0,3.85,;-1.07,3.23,;-.01,5.39,;1.33,6.16,;2.66,5.39,;2.66,3.85,;3.73,3.24,;-4.01,1.54,;-5.35,.78,;-6.68,1.56,;-6.67,3.1,;-5.33,3.86,;-4,3.08,;-1.33,-3.08,;.01,-3.84,;.01,-5.38,;-1.32,-6.16,;-1.32,-7.39,;-2.65,-5.39,;-2.66,-3.85,;-3.73,-3.24,)|
Show InChI InChI=1S/C25H19Cl2F2N3O/c26-19-2-1-3-20(27)23(19)25-24-17(8-11-32(25)33)18(16-5-4-15(28)12-21(16)29)13-22(31-24)14-6-9-30-10-7-14/h1-5,8,11-14,30H,6-7,9-10H2
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n/an/a 0.820n/an/an/an/an/an/a



University of Zagreb

Curated by ChEMBL


Assay Description
Inhibition of MAPK p38 (unknown origin)


Eur J Med Chem 143: 1616-1634 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.061
BindingDB Entry DOI: 10.7270/Q2VM4FSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50215268
PNG
(CHEMBL325211)
Show SMILES Nc1cc(OCc2ccccc2)c2c(c([nH]c2n1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C25H19FN4O/c26-19-8-6-18(7-9-19)24-22(17-10-12-28-13-11-17)23-20(14-21(27)29-25(23)30-24)31-15-16-4-2-1-3-5-16/h1-14H,15H2,(H3,27,29,30)
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n/an/a 0.910n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha production by lipopolysaccharide-stimulated human peripheral blood mononuclear cells


Bioorg Med Chem Lett 8: 3335-40 (1998)


BindingDB Entry DOI: 10.7270/Q25T3NNZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222621
PNG
(CHEMBL142463)
Show SMILES CC(C)N1CCC(CC1)Nc1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccccc1Cl |(4.95,-2.62,;4.95,-1.08,;6.3,-.33,;3.62,-.31,;2.29,-1.07,;.96,-.29,;.98,1.25,;2.31,2.02,;3.64,1.24,;-.35,2.02,;-1.7,1.26,;-3.03,2.03,;-4.36,1.28,;-5.69,2.03,;-5.69,3.57,;-7.02,4.36,;-8.35,3.59,;-7.02,5.88,;-5.69,6.67,;-4.34,5.9,;-4.34,4.36,;-3.01,3.57,;-7.02,1.28,;-8.35,2.05,;-7.02,-.26,;-5.69,-1.03,;-4.36,-.26,;-3.03,-1.05,;-1.7,-.28,;-3.03,-2.57,;-4.38,-3.34,;-4.39,-4.88,;-3.06,-5.65,;-1.72,-4.88,;-1.72,-3.34,;-.39,-2.57,)|
Show InChI InChI=1S/C28H27Cl3N4O/c1-17(2)34-14-12-18(13-15-34)32-25-16-24-20(27(33-25)19-6-3-4-7-21(19)29)10-11-26(36)35(24)28-22(30)8-5-9-23(28)31/h3-11,16-18H,12-15H2,1-2H3,(H,32,33)
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n/an/a 1.10n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222622
PNG
(CHEMBL358108)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Nc1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccccc1Cl |(17.27,-.44,;15.94,.34,;14.59,-.43,;15.92,-1.2,;13.26,-1.19,;13.26,.35,;13.28,1.91,;14.61,2.66,;15.94,1.88,;15.94,3.42,;17.03,.79,;11.95,2.68,;10.62,1.91,;9.29,2.68,;7.96,1.91,;6.63,2.68,;6.63,4.22,;5.3,4.99,;3.95,4.24,;5.3,6.53,;6.63,7.32,;7.96,6.53,;7.96,4.99,;9.29,4.22,;5.28,1.91,;3.95,2.68,;5.28,.39,;6.61,-.4,;7.94,.37,;9.27,-.4,;10.62,.37,;9.27,-1.94,;7.92,-2.69,;7.92,-4.23,;9.25,-5.02,;10.59,-4.25,;10.59,-2.71,;11.92,-1.92,)|
Show InChI InChI=1S/C30H31Cl3N4O/c1-29(2)16-18(17-30(3,4)36(29)5)34-25-15-24-20(27(35-25)19-9-6-7-10-21(19)31)13-14-26(38)37(24)28-22(32)11-8-12-23(28)33/h6-15,18H,16-17H2,1-5H3,(H,34,35)
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n/an/a 1.10n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
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 11/12/13/14


(Homo sapiens (Human))
BDBM50460012
PNG
(CHEMBL4227523)
Show SMILES Cc1ccc(cn1)C(=O)Nc1cc(ccn1)-c1c(nc2cccnn12)-c1ccc(F)c(C)c1
Show InChI InChI=1S/C25H19FN6O/c1-15-12-17(7-8-20(15)26)23-24(32-22(31-23)4-3-10-29-32)18-9-11-27-21(13-18)30-25(33)19-6-5-16(2)28-14-19/h3-14H,1-2H3,(H,27,30,33)
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n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of MAPK p38 in human THP1 cells assessed as reduction in LPS-induced TNFalpha production preincubated for 60 mins followed by LPS addition...


Bioorg Med Chem 26: 647-660 (2018)


Article DOI: 10.1016/j.bmc.2017.12.031
BindingDB Entry DOI: 10.7270/Q2XP77K2
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))
BDBM50222620
PNG
(CHEMBL356754)
Show SMILES CC(C)N1CCC(CC1)c1cc2n(-c3c(Cl)cccc3Cl)c(=O)ccc2c(n1)-c1ccccc1Cl |(15.97,6.5,;15.96,4.96,;17.29,4.19,;14.61,4.2,;14.61,2.66,;13.28,1.91,;11.95,2.68,;11.95,4.22,;13.28,4.97,;10.62,1.91,;9.29,2.68,;7.96,1.91,;6.63,2.68,;6.63,4.22,;7.96,4.99,;9.29,4.22,;7.96,6.53,;6.63,7.32,;5.3,6.53,;5.3,4.99,;3.95,4.24,;5.28,1.91,;3.95,2.68,;5.28,.39,;6.61,-.4,;7.94,.37,;9.27,-.4,;10.62,.37,;9.27,-1.94,;7.92,-2.69,;7.92,-4.23,;9.25,-5.02,;10.59,-4.25,;10.59,-2.71,;11.92,-1.92,)|
Show InChI InChI=1S/C28H26Cl3N3O/c1-17(2)33-14-12-18(13-15-33)24-16-25-20(27(32-24)19-6-3-4-7-21(19)29)10-11-26(35)34(25)28-22(30)8-5-9-23(28)31/h3-11,16-18H,12-15H2,1-2H3
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n/an/a 1.30n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of p38 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
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
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50067495
PNG
(2-(4-Fluoro-phenyl)-4-(3-methoxy-benzyloxy)-3-pyri...)
Show SMILES COc1cccc(COc2cc(N)nc3[nH]c(c(-c4ccncc4)c23)-c2ccc(F)cc2)c1
Show InChI InChI=1S/C26H21FN4O2/c1-32-20-4-2-3-16(13-20)15-33-21-14-22(28)30-26-24(21)23(17-9-11-29-12-10-17)25(31-26)18-5-7-19(27)8-6-18/h2-14H,15H2,1H3,(H3,28,30,31)
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n/an/a 1.5n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha production by lipopolysaccharide-stimulated human peripheral blood mononuclear cells


Bioorg Med Chem Lett 8: 3335-40 (1998)


BindingDB Entry DOI: 10.7270/Q25T3NNZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


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

Curated by ChEMBL


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


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


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


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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38


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


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


(Homo sapiens (Human))
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))
BDBM50222625
PNG
(CHEMBL142050)
Show SMILES CC(C)N1CCC(CC1)Nc1cc2N(C(=O)NCc2c(c1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H29Cl3N4O/c1-17(2)34-12-10-18(11-13-34)33-19-14-21(20-6-3-4-7-23(20)29)22-16-32-28(36)35(26(22)15-19)27-24(30)8-5-9-25(27)31/h3-9,14-15,17-18,33H,10-13,16H2,1-2H3,(H,32,36)
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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 MAP kinase


Bioorg Med Chem Lett 13: 467-70 (2003)


BindingDB Entry DOI: 10.7270/Q22F7QM4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of p38


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


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


(Homo sapiens (Human))
BDBM50492375
PNG
(CHEMBL2401997)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(s1)-c1cccnc1)C(=O)NC1CC1
Show InChI InChI=1S/C21H19N3O2S/c1-13-4-5-14(20(25)23-16-6-7-16)11-17(13)24-21(26)19-9-8-18(27-19)15-3-2-10-22-12-15/h2-5,8-12,16H,6-7H2,1H3,(H,23,25)(H,24,26)
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n/an/a 1.70n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of p38 MAPK-mediated TNFalpha production in LPS-induced human whole blood preincubated for 5 mins prior to LPS-treatment measured after 6 ...


Bioorg Med Chem Lett 23: 4120-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.047
BindingDB Entry DOI: 10.7270/Q2FN193N
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
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50222098
PNG
(CHEMBL93161)
Show SMILES Fc1ccc(Sc2nc3CNC(=O)N(c3cc2N2CCN(CCN3CCCC3)CC2)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1S/C29H30Cl2F2N6OS/c30-20-4-3-5-21(31)27(20)39-24-17-25(38-14-12-37(13-15-38)11-10-36-8-1-2-9-36)28(35-23(24)18-34-29(39)40)41-26-7-6-19(32)16-22(26)33/h3-7,16-17H,1-2,8-15,18H2,(H,34,40)
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n/an/a 2n/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))
BDBM50474826
PNG
(CHEMBL330282)
Show SMILES CC[C@H](C)Nc1nccc(n1)-c1c(-c2ccc(F)cc2)c(=O)n2CCCn12
Show InChI InChI=1S/C20H22FN5O/c1-3-13(2)23-20-22-10-9-16(24-20)18-17(14-5-7-15(21)8-6-14)19(27)26-12-4-11-25(18)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23,24)/t13-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against LPS-stimulated TNF-alpha production in human monocytic cells (THP-1)


J Med Chem 47: 2724-7 (2004)


Article DOI: 10.1021/jm049968m
BindingDB Entry DOI: 10.7270/Q2ZC85NQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50452152
PNG
(CHEMBL4217462)
Show SMILES CC(=O)Nc1cn2cc(ccc2n1)-c1cc(NC(=O)c2cccc(c2)C(C)(C)C)ccc1C
Show InChI InChI=1S/C27H28N4O2/c1-17-9-11-22(29-26(33)19-7-6-8-21(13-19)27(3,4)5)14-23(17)20-10-12-25-30-24(28-18(2)32)16-31(25)15-20/h6-16H,1-5H3,(H,28,32)(H,29,33)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of P38 (unknown origin)


Bioorg Med Chem Lett 27: 5221-5224 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.047
BindingDB Entry DOI: 10.7270/Q2SB4892
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50215161
PNG
(CHEMBL324468)
Show SMILES Nc1cc(OCc2ccc(F)cc2)c2c(c([nH]c2n1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C25H18F2N4O/c26-18-5-1-15(2-6-18)14-32-20-13-21(28)30-25-23(20)22(16-9-11-29-12-10-16)24(31-25)17-3-7-19(27)8-4-17/h1-13H,14H2,(H3,28,30,31)
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R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha production by lipopolysaccharide-stimulated human peripheral blood mononuclear cells


Bioorg Med Chem Lett 8: 3335-40 (1998)


BindingDB Entry DOI: 10.7270/Q25T3NNZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50122997
PNG
(2-Phenyl-3-[2-((S)-1-phenyl-ethylamino)-pyridin-4-...)
Show SMILES C[C@H](Nc1cc(ccn1)-c1c(nc2nc(N)ccn12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H22N6/c1-17(18-8-4-2-5-9-18)28-22-16-20(12-14-27-22)24-23(19-10-6-3-7-11-19)30-25-29-21(26)13-15-31(24)25/h2-17H,1H3,(H,27,28)(H2,26,29,30)/t17-/m0/s1
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Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced p38-related TNF-alpha production in human peripheral blood mononuclear cells


Bioorg Med Chem Lett 13: 347-50 (2003)


BindingDB Entry DOI: 10.7270/Q2G73D2C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM50473629
PNG
(CHEMBL70053 | RPR-238677)
Show SMILES CN1CCN(CC1)C(=O)[C@@]1(C)CO[C@@H](OC1)c1nc(c([nH]1)-c1ccnc(NCC2CC2)n1)-c1ccc(F)cc1 |wU:13.17,9.10,wD:9.9,(22.52,-6.15,;20.98,-6.15,;20.21,-4.81,;18.66,-4.8,;17.9,-6.13,;18.65,-7.46,;20.19,-7.48,;16.36,-6.13,;15.59,-7.46,;15.6,-4.8,;16.36,-3.46,;14.84,-3.46,;13.3,-3.46,;12.54,-4.79,;13.3,-6.12,;14.83,-6.12,;11,-4.79,;10.07,-6.03,;8.62,-5.54,;8.63,-4,;10.1,-3.53,;7.3,-3.23,;7.3,-1.68,;5.96,-.91,;4.62,-1.68,;4.62,-3.23,;3.28,-4,;1.95,-3.23,;.62,-4,;-.16,-5.33,;-.93,-4,;5.96,-4,;7.37,-6.45,;5.96,-5.8,;4.72,-6.7,;4.87,-8.25,;3.53,-9,;6.29,-8.88,;7.53,-7.97,)|
Show InChI InChI=1S/C28H34FN7O3/c1-28(26(37)36-13-11-35(2)12-14-36)16-38-25(39-17-28)24-33-22(19-5-7-20(29)8-6-19)23(34-24)21-9-10-30-27(32-21)31-15-18-3-4-18/h5-10,18,25H,3-4,11-17H2,1-2H3,(H,33,34)(H,30,31,32)/t25-,28-
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Aventis Pharma S.A.

Curated by ChEMBL


Assay Description
Inhibition of p38-related TNF alpha release by human monocyte cell line (THP-1)


J Med Chem 45: 2173-84 (2002)


Article DOI: 10.1021/jm011132l
BindingDB Entry DOI: 10.7270/Q2WW7MFK
More data for this
Ligand-Target Pair
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