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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 50031487   
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))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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5.80n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50418610
PNG
(GW-856553 | GW856553X | LOSMAPIMOD)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC(C)(C)C)C(=O)NC1CC1
Show InChI InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)
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7.90n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(Homo sapiens (Human))
BDBM50418610
PNG
(GW-856553 | GW856553X | LOSMAPIMOD)
Show SMILES Cc1c(F)cc(cc1-c1ccc(cn1)C(=O)NCC(C)(C)C)C(=O)NC1CC1
Show InChI InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)
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25n/an/an/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38beta


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314072
PNG
(5-(2,4-difluorophenoxy)-N-(2-(dimethylamino)ethyl)...)
Show SMILES CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(cc12)C(=O)NCCN(C)C
Show InChI InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29)
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n/an/a 4.5n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha by liquid scintillation counting


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50266947
PNG
(2-(6-chloro-5-((2R,5S)-4-(4-fluorobenzyl)-2,5-dime...)
Show SMILES C[C@H]1CN([C@H](C)CN1Cc1ccc(F)cc1)C(=O)c1cc2c(cn(C)c2cc1Cl)C(=O)C(=O)N(C)C |r|
Show InChI InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha by liquid scintillation counting


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 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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n/an/a 10n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha by liquid scintillation counting


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha by liquid scintillation counting


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 11


(Homo sapiens (Human))
BDBM50266947
PNG
(2-(6-chloro-5-((2R,5S)-4-(4-fluorobenzyl)-2,5-dime...)
Show SMILES C[C@H]1CN([C@H](C)CN1Cc1ccc(F)cc1)C(=O)c1cc2c(cn(C)c2cc1Cl)C(=O)C(=O)N(C)C |r|
Show InChI InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
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n/an/an/a 15n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38beta


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314071
PNG
(2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ur...)
Show SMILES NC(=O)N(c1ccc(C(N)=O)c(n1)-c1ccc(F)cc1F)c1c(F)cccc1F
Show InChI InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
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n/an/an/a 3.70n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(Homo sapiens (Human))
BDBM50314071
PNG
(2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ur...)
Show SMILES NC(=O)N(c1ccc(C(N)=O)c(n1)-c1ccc(F)cc1F)c1c(F)cccc1F
Show InChI InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
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n/an/an/a 17n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38beta


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Activin receptor type-2B


(Homo sapiens (Human))
BDBM50314071
PNG
(2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ur...)
Show SMILES NC(=O)N(c1ccc(C(N)=O)c(n1)-c1ccc(F)cc1F)c1c(F)cccc1F
Show InChI InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
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n/an/an/a 92n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to ACVR2beta


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Serine/threonine protein kinase NLK


(Homo sapiens (Human))
BDBM50314071
PNG
(2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ur...)
Show SMILES NC(=O)N(c1ccc(C(N)=O)c(n1)-c1ccc(F)cc1F)c1c(F)cccc1F
Show InChI InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
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n/an/an/a 160n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to NLK


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50314071
PNG
(2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ur...)
Show SMILES NC(=O)N(c1ccc(C(N)=O)c(n1)-c1ccc(F)cc1F)c1c(F)cccc1F
Show InChI InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
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n/an/an/a 780n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to JNK3


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50314071
PNG
(2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ur...)
Show SMILES NC(=O)N(c1ccc(C(N)=O)c(n1)-c1ccc(F)cc1F)c1c(F)cccc1F
Show InChI InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
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n/an/an/a 2.60E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to JNK2


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50314071
PNG
(2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ur...)
Show SMILES NC(=O)N(c1ccc(C(N)=O)c(n1)-c1ccc(F)cc1F)c1c(F)cccc1F
Show InChI InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
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n/an/an/a 3.30E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to PIK4Cbeta


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50266947
PNG
(2-(6-chloro-5-((2R,5S)-4-(4-fluorobenzyl)-2,5-dime...)
Show SMILES C[C@H]1CN([C@H](C)CN1Cc1ccc(F)cc1)C(=O)c1cc2c(cn(C)c2cc1Cl)C(=O)C(=O)N(C)C |r|
Show InChI InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
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n/an/an/a 0.480n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Casein kinase I delta/epsilon


(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/an/a 260n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to CSNK1epsilon


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(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/an/a 190n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to JNK1


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Serine/threonine protein kinase NLK


(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/an/a 170n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to NLK


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(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/an/a 19n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to JNK3


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(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/an/a 16n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to JNK2


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(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/an/a 120n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38beta


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
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/an/a 1.30n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha


J Med Chem 53: 2345-53 (2010)


Article DOI: 10.1021/jm9012906
BindingDB Entry DOI: 10.7270/Q27H1JQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)