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Compile Data Set for Download or QSAR

Found 175 hits with Last Name = 'gabriel' and Initial = 't'   
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))
BDBM50341366
PNG
(6-(2,4-Difluorophenoxy)-8-(1,1-dioxo-hexahydro-thi...)
Show SMILES Fc1ccc(Oc2cc3cnc(NC4CCOCC4)nc3n(C3CCS(=O)(=O)CC3)c2=O)c(F)c1
Show InChI InChI=1S/C23H24F2N4O5S/c24-15-1-2-19(18(25)12-15)34-20-11-14-13-26-23(27-16-3-7-33-8-4-16)28-21(14)29(22(20)30)17-5-9-35(31,32)10-6-17/h1-2,11-13,16-17H,3-10H2,(H,26,27,28)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341361
PNG
(6-(2,4-Difluorophenoxy)-8-ethyl-2-(tetrahydro-2H-p...)
Show SMILES CCn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C20H20F2N4O3/c1-2-26-18-12(11-23-20(25-18)24-14-5-7-28-8-6-14)9-17(19(26)27)29-16-4-3-13(21)10-15(16)22/h3-4,9-11,14H,2,5-8H2,1H3,(H,23,24,25)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341370
PNG
(6-(2,4-Difluorophenoxy)-8-(1-methanesulfonyl-piper...)
Show SMILES CS(=O)(=O)N1CCC(CC1)n1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C24H27F2N5O5S/c1-37(33,34)30-8-4-18(5-9-30)31-22-15(14-27-24(29-22)28-17-6-10-35-11-7-17)12-21(23(31)32)36-20-3-2-16(25)13-19(20)26/h2-3,12-14,17-18H,4-11H2,1H3,(H,27,28,29)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341350
PNG
(2-(1-Acetyl-piperidin-4-ylamino)-6-(2,4-difluoroph...)
Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
Show InChI InChI=1S/C21H21F2N5O3/c1-12(29)28-7-5-15(6-8-28)25-21-24-11-13-9-18(20(30)27(2)19(13)26-21)31-17-4-3-14(22)10-16(17)23/h3-4,9-11,15H,5-8H2,1-2H3,(H,24,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341363
PNG
(6-(2,4-Difluorophenoxy)-8-(3-hydroxy-propyl)-2-(te...)
Show SMILES OCCCn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C21H22F2N4O4/c22-14-2-3-17(16(23)11-14)31-18-10-13-12-24-21(25-15-4-8-30-9-5-15)26-19(13)27(20(18)29)6-1-7-28/h2-3,10-12,15,28H,1,4-9H2,(H,24,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM172038
PNG
(US10155002, Compound 44 | US9090562, 143 | US90905...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341369
PNG
(CHEMBL1766506 | [6-(2,4-Difluorophenoxy)-7-oxo-2-(...)
Show SMILES Fc1ccc(Oc2cc3cnc(NC4CCOCC4)nc3n(CC#N)c2=O)c(F)c1
Show InChI InChI=1S/C20H17F2N5O3/c21-13-1-2-16(15(22)10-13)30-17-9-12-11-24-20(25-14-3-7-29-8-4-14)26-18(12)27(6-5-23)19(17)28/h1-2,9-11,14H,3-4,6-8H2,(H,24,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341356
PNG
(6-(2,4-Difluorophenoxy)-8-methyl-2-((S)-1-methyl-2...)
Show SMILES C[C@@H](Cn1ncnn1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 |r|
Show InChI InChI=1S/C18H16F2N8O2/c1-10(8-28-23-9-22-26-28)24-18-21-7-11-5-15(17(29)27(2)16(11)25-18)30-14-4-3-12(19)6-13(14)20/h3-7,9-10H,8H2,1-2H3,(H,21,24,25)/t10-/m0/s1
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341352
PNG
(CHEMBL1766580 | trans-6-(2,4-Difluorophenoxy)-2-(t...)
Show SMILES Cn1c2nc(N[C@H]3CC[C@H](O)CC3)ncc2cc(Oc2ccc(F)cc2F)c1=O |r,wU:9.9,wD:6.5,(28.23,-9.5,;28.24,-7.96,;26.92,-7.19,;25.59,-7.95,;24.26,-7.19,;22.93,-7.96,;22.93,-9.5,;21.59,-10.26,;21.58,-11.79,;22.9,-12.57,;22.89,-14.11,;24.24,-11.81,;24.25,-10.27,;24.26,-5.65,;25.59,-4.87,;26.92,-5.65,;28.25,-4.88,;29.58,-5.66,;30.92,-4.91,;32.25,-5.69,;32.22,-7.23,;33.55,-8.01,;34.89,-7.26,;36.22,-8.04,;34.9,-5.71,;33.58,-4.93,;33.59,-3.39,;29.58,-7.2,;30.91,-7.98,)|
Show InChI InChI=1S/C20H20F2N4O3/c1-26-18-11(10-23-20(25-18)24-13-3-5-14(27)6-4-13)8-17(19(26)28)29-16-7-2-12(21)9-15(16)22/h2,7-10,13-14,27H,3-6H2,1H3,(H,23,24,25)/t13-,14-
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341372
PNG
(6-(2,4-Difluorophenoxy)-2-isopropylamino-8-methyl-...)
Show SMILES CC(C)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
Show InChI InChI=1S/C17H16F2N4O2/c1-9(2)21-17-20-8-10-6-14(16(24)23(3)15(10)22-17)25-13-5-4-11(18)7-12(13)19/h4-9H,1-3H3,(H,20,21,22)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341346
PNG
((R)-6-(2,4-difluorophenoxy)-8-methyl-2-(1-(methyls...)
Show SMILES C[C@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 |r|
Show InChI InChI=1S/C18H18F2N4O4S/c1-10(9-29(3,26)27)22-18-21-8-11-6-15(17(25)24(2)16(11)23-18)28-14-5-4-12(19)7-13(14)20/h4-8,10H,9H2,1-3H3,(H,21,22,23)/t10-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341365
PNG
(6-(2,4-Difluorophenoxy)-8-(3-methanesulfonyl-propy...)
Show SMILES CS(=O)(=O)CCCn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C22H24F2N4O5S/c1-34(30,31)10-2-7-28-20-14(13-25-22(27-20)26-16-5-8-32-9-6-16)11-19(21(28)29)33-18-4-3-15(23)12-17(18)24/h3-4,11-13,16H,2,5-10H2,1H3,(H,25,26,27)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341368
PNG
(6-(2,4-Difluorophenoxy)-8-((S)-2,3-dihydroxy-propy...)
Show SMILES OC[C@@H](O)Cn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O |r|
Show InChI InChI=1S/C21H22F2N4O5/c22-13-1-2-17(16(23)8-13)32-18-7-12-9-24-21(25-14-3-5-31-6-4-14)26-19(12)27(20(18)30)10-15(29)11-28/h1-2,7-9,14-15,28-29H,3-6,10-11H2,(H,24,25,26)/t15-/m0/s1
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236010
PNG
(CHEMBL4103319)
Show SMILES C(Nc1ncc(-c2ccc(CN3CCCC3)cc2)c2nncn12)c1ccco1
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n/an/a 7n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of FTase-catalyzed incorporation of [3H]- FPP radioligand into recombinant Ha-Ras by 50% at an enzyme concentration of 1 nM.


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235996
PNG
(CHEMBL4079806)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc(C#N)c(NCc2ccoc2)n2cnnc12
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Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341362
PNG
(6-(2,4-Difluorophenoxy)-8-cyclopropyl-2-(tetrahydr...)
Show SMILES Fc1ccc(Oc2cc3cnc(NC4CCOCC4)nc3n(C3CC3)c2=O)c(F)c1
Show InChI InChI=1S/C21H20F2N4O3/c22-13-1-4-17(16(23)10-13)30-18-9-12-11-24-21(25-14-5-7-29-8-6-14)26-19(12)27(20(18)28)15-2-3-15/h1,4,9-11,14-15H,2-3,5-8H2,(H,24,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235990
PNG
(CHEMBL4088683)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc(C#N)c(NCc2ccco2)n2cnnc12
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n/an/a 9n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341342
PNG
(6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-...)
Show SMILES Cn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341358
PNG
(6-(2,4-Difluoro-phenoxy)-8-methyl-2-((R)-1-methyl-...)
Show SMILES C[C@H](Cn1ncnn1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 |r|
Show InChI InChI=1S/C18H16F2N8O2/c1-10(8-28-23-9-22-26-28)24-18-21-7-11-5-15(17(29)27(2)16(11)25-18)30-14-4-3-12(19)6-13(14)20/h3-7,9-10H,8H2,1-2H3,(H,21,24,25)/t10-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341367
PNG
(6-(2,4-Difluorophenoxy)-8-(2-hydroxy-2-methyl-prop...)
Show SMILES CC(C)(O)Cn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C22H24F2N4O4/c1-22(2,30)12-28-19-13(11-25-21(27-19)26-15-5-7-31-8-6-15)9-18(20(28)29)32-17-4-3-14(23)10-16(17)24/h3-4,9-11,15,30H,5-8,12H2,1-2H3,(H,25,26,27)
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n/an/a 12n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236013
PNG
(CHEMBL4081748)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314070
PNG
(6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxy...)
Show SMILES Cn1c2nc(NC(CCO)CCO)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)
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n/an/a 14n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341349
PNG
(6-(4-Fluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyra...)
Show SMILES Cn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2)c1=O
Show InChI InChI=1S/C19H19FN4O3/c1-24-17-12(11-21-19(23-17)22-14-6-8-26-9-7-14)10-16(18(24)25)27-15-4-2-13(20)3-5-15/h2-5,10-11,14H,6-9H2,1H3,(H,21,22,23)
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n/an/a 14n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341354
PNG
(2-[(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)amino]...)
Show SMILES Cn1c2nc(NC3CCS(=O)(=O)CC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C19H18F2N4O4S/c1-25-17-11(8-16(18(25)26)29-15-3-2-12(20)9-14(15)21)10-22-19(24-17)23-13-4-6-30(27,28)7-5-13/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
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n/an/a 15n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341353
PNG
(6-(2-Fluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyra...)
Show SMILES Cn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccccc2F)c1=O
Show InChI InChI=1S/C19H19FN4O3/c1-24-17-12(11-21-19(23-17)22-13-6-8-26-9-7-13)10-16(18(24)25)27-15-5-3-2-4-14(15)20/h2-5,10-11,13H,6-9H2,1H3,(H,21,22,23)
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n/an/a 15n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341360
PNG
(6-(2,4-Difluorophenoxy)-8H-2-(tetrahydro-2H-pyran-...)
Show SMILES Fc1ccc(Oc2cc3cnc(NC4CCOCC4)nc3[nH]c2=O)c(F)c1
Show InChI InChI=1S/C18H16F2N4O3/c19-11-1-2-14(13(20)8-11)27-15-7-10-9-21-18(24-16(10)23-17(15)25)22-12-3-5-26-6-4-12/h1-2,7-9,12H,3-6H2,(H2,21,22,23,24,25)
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n/an/a 18n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235997
PNG
(CHEMBL4105572)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2ccoc2)n2cnnc12
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n/an/a 19n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341364
PNG
(6-(2,4-Difluorophenoxy)-8-(2-methanesulfonyl-ethyl...)
Show SMILES CS(=O)(=O)CCn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C21H22F2N4O5S/c1-33(29,30)9-6-27-19-13(12-24-21(26-19)25-15-4-7-31-8-5-15)10-18(20(27)28)32-17-3-2-14(22)11-16(17)23/h2-3,10-12,15H,4-9H2,1H3,(H,24,25,26)
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n/an/a 20n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236006
PNG
(CHEMBL4099766)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc(C#N)c(NCc2cccs2)n2cnnc12
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341345
PNG
(6-(2-Chlorophenyl)-8-methyl-2-(tetrahydro-2H-pyran...)
Show SMILES Cn1c2nc(NC3CCOCC3)ncc2cc(-c2ccccc2Cl)c1=O
Show InChI InChI=1S/C19H19ClN4O2/c1-24-17-12(10-15(18(24)25)14-4-2-3-5-16(14)20)11-21-19(23-17)22-13-6-8-26-9-7-13/h2-5,10-11,13H,6-9H2,1H3,(H,21,22,23)
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n/an/a 21n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM225230
PNG
(EED226)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
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n/an/a 22n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50344131
PNG
(6-(2,4-difluorophenoxy)-N-isopropyl-1H-pyrazolo[3,...)
Show SMILES CC(C)Nc1[nH]nc2nc(Oc3ccc(F)cc3F)ncc12
Show InChI InChI=1S/C14H13F2N5O/c1-7(2)18-12-9-6-17-14(19-13(9)21-20-12)22-11-4-3-8(15)5-10(11)16/h3-7H,1-2H3,(H2,17,18,19,20,21)
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n/an/a 23n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein


Bioorg Med Chem Lett 21: 3452-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.098
BindingDB Entry DOI: 10.7270/Q26H4HR7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341375
PNG
(6-(2,4-Difluorophenoxy)-2-(2-hydroxy-1,1-dimethyl-...)
Show SMILES Cn1c2nc(NC(C)(C)CO)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C18H18F2N4O3/c1-18(2,9-25)23-17-21-8-10-6-14(16(26)24(3)15(10)22-17)27-13-5-4-11(19)7-12(13)20/h4-8,25H,9H2,1-3H3,(H,21,22,23)
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n/an/a 25n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235992
PNG
(CHEMBL4093147)
Show SMILES Fc1ccccc1-c1cc(C#N)c(NCc2ccco2)n2cnnc12
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n/an/a 30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341373
PNG
(6-(2,4-Difluorophenoxy)-8-methyl-2-[(S)-(tetrahydr...)
Show SMILES Cn1c2nc(N[C@H]3CCOC3)ncc2cc(Oc2ccc(F)cc2F)c1=O |r|
Show InChI InChI=1S/C18H16F2N4O3/c1-24-16-10(8-21-18(23-16)22-12-4-5-26-9-12)6-15(17(24)25)27-14-3-2-11(19)7-13(14)20/h2-3,6-8,12H,4-5,9H2,1H3,(H,21,22,23)/t12-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236010
PNG
(CHEMBL4103319)
Show SMILES C(Nc1ncc(-c2ccc(CN3CCCC3)cc2)c2nncn12)c1ccco1
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n/an/a 32n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50344129
PNG
(6-(2,4-difluorophenoxy)-N-(1-(methylsulfonyl)piper...)
Show SMILES CS(=O)(=O)N1CCC(CC1)Nc1[nH]nc2nc(Oc3ccc(F)cc3F)ncc12
Show InChI InChI=1S/C17H18F2N6O3S/c1-29(26,27)25-6-4-11(5-7-25)21-15-12-9-20-17(22-16(12)24-23-15)28-14-3-2-10(18)8-13(14)19/h2-3,8-9,11H,4-7H2,1H3,(H2,20,21,22,23,24)
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n/an/a 38n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein


Bioorg Med Chem Lett 21: 3452-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.098
BindingDB Entry DOI: 10.7270/Q26H4HR7
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM172038
PNG
(US10155002, Compound 44 | US9090562, 143 | US90905...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341359
PNG
(6-(2,4-Difluorobenzyl)-8-methyl-2-(tetrahydro-2H-p...)
Show SMILES Cn1c2nc(NC3CCOCC3)ncc2cc(Cc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C20H20F2N4O2/c1-26-18-14(11-23-20(25-18)24-16-4-6-28-7-5-16)9-13(19(26)27)8-12-2-3-15(21)10-17(12)22/h2-3,9-11,16H,4-8H2,1H3,(H,23,24,25)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341357
PNG
(6-(2-Fluorobenzyl)-8-methyl-2-(tetrahydro-2H-pyran...)
Show SMILES Cn1c2nc(NC3CCOCC3)ncc2cc(Cc2ccccc2F)c1=O
Show InChI InChI=1S/C20H21FN4O2/c1-25-18-15(12-22-20(24-18)23-16-6-8-27-9-7-16)11-14(19(25)26)10-13-4-2-3-5-17(13)21/h2-5,11-12,16H,6-10H2,1H3,(H,22,23,24)
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n/an/a 42n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50344123
PNG
((R)-6-(2,4-difluorophenoxy)-N-(1-(methylsulfonyl)p...)
Show SMILES C[C@H](CS(C)(=O)=O)Nc1[nH]nc2nc(Oc3ccc(F)cc3F)ncc12 |r|
Show InChI InChI=1S/C15H15F2N5O3S/c1-8(7-26(2,23)24)19-13-10-6-18-15(20-14(10)22-21-13)25-12-4-3-9(16)5-11(12)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,21,22)/t8-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein


Bioorg Med Chem Lett 21: 3452-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.098
BindingDB Entry DOI: 10.7270/Q26H4HR7
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236012
PNG
(CHEMBL4066526)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2sccc2C)n2cnnc12
PDB

UniProtKB/SwissProt

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n/an/a 49n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236016
PNG
(CHEMBL4076858)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2ccccc2)n2cnnc12
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n/an/a 49n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341348
PNG
(6-(2,4-Difluorophenoxy)-2-((S)-2-methanesulfonyl-1...)
Show SMILES C[C@@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 |r|
Show InChI InChI=1S/C18H18F2N4O4S/c1-10(9-29(3,26)27)22-18-21-8-11-6-15(17(25)24(2)16(11)23-18)28-14-5-4-12(19)7-13(14)20/h4-8,10H,9H2,1-3H3,(H,21,22,23)/t10-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235991
PNG
(CHEMBL4105039)
Show SMILES C(Nc1ncc(-c2ccccc2)c2nncn12)c1ccco1
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n/an/a 52n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236023
PNG
(CHEMBL4081454)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2sccc2Cl)n2cnnc12
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n/an/a 53n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50344134
PNG
(CHEMBL1778102 | N-(6-(2,4-difluorophenoxy)-1H-pyra...)
Show SMILES Fc1ccc(Oc2ncc3c(NC(=O)C4CCC4)[nH]nc3n2)c(F)c1
Show InChI InChI=1S/C16H13F2N5O2/c17-9-4-5-12(11(18)6-9)25-16-19-7-10-13(22-23-14(10)21-16)20-15(24)8-2-1-3-8/h4-8H,1-3H2,(H2,19,20,21,22,23,24)
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n/an/a 59n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein


Bioorg Med Chem Lett 21: 3452-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.098
BindingDB Entry DOI: 10.7270/Q26H4HR7
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235989
PNG
(CHEMBL4067448)
Show SMILES N#Cc1cc(-c2ccccc2)c2nncn2c1NCc1ccco1
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n/an/a 62n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341374
PNG
(6-(2,4-Difluorophenoxy)-2-(2-hydroxy-2-methyl-prop...)
Show SMILES Cn1c2nc(NCC(C)(C)O)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C18H18F2N4O3/c1-18(2,26)9-22-17-21-8-10-6-14(16(25)24(3)15(10)23-17)27-13-5-4-11(19)7-12(13)20/h4-8,26H,9H2,1-3H3,(H,21,22,23)
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n/an/a 67n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50236000
PNG
(CHEMBL4095382)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc(C#N)c(NCc2ccon2)n2cnnc12
PDB

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n/an/a 69n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
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