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Compile Data Set for Download or QSAR

Found 5 hits from Eberhard Karls University of Tubingen   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50322414
PNG
(4-(4-Fluorophenyl)-5-{2-[4-hydroxycyclohexylamino]...)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(ccn1)-c1[nH]c(=O)[nH]c1-c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN4O2/c21-14-3-1-12(2-4-14)18-19(25-20(27)24-18)13-9-10-22-17(11-13)23-15-5-7-16(26)8-6-15/h1-4,9-11,15-16,26H,5-8H2,(H,22,23)(H2,24,25,27)/t15-,16-
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n/an/a 23n/an/an/an/an/an/a



Eberhard Karls University of Tubingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 53: 4798-802 (2010)


Article DOI: 10.1021/jm100161q
BindingDB Entry DOI: 10.7270/Q2154H7H
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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PubMed
n/an/a 44n/an/an/an/an/an/a



Eberhard Karls University of Tubingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 53: 4798-802 (2010)


Article DOI: 10.1021/jm100161q
BindingDB Entry DOI: 10.7270/Q2154H7H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50322415
PNG
((S)-4-(4-Fluorophenyl)-5-[2-(3-methylbutan-2-ylami...)
Show SMILES CC(C)[C@H](C)Nc1cc(ccn1)-c1[nH]c(=O)[nH]c1-c1ccc(F)cc1
Show InChI InChI=1S/C19H21FN4O/c1-11(2)12(3)22-16-10-14(8-9-21-16)18-17(23-19(25)24-18)13-4-6-15(20)7-5-13/h4-12H,1-3H3,(H,21,22)(H2,23,24,25)/t12-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Eberhard Karls University of Tubingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 53: 4798-802 (2010)


Article DOI: 10.1021/jm100161q
BindingDB Entry DOI: 10.7270/Q2154H7H
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50322416
PNG
((R)-4-(4-Fluorophenyl)-5-[2-(1-phenylethylamino)py...)
Show SMILES C[C@@H](Nc1cc(ccn1)-c1[nH]c(=O)[nH]c1-c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C22H19FN4O/c1-14(15-5-3-2-4-6-15)25-19-13-17(11-12-24-19)21-20(26-22(28)27-21)16-7-9-18(23)10-8-16/h2-14H,1H3,(H,24,25)(H2,26,27,28)/t14-/m1/s1
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n/an/a 324n/an/an/an/an/an/a



Eberhard Karls University of Tubingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 53: 4798-802 (2010)


Article DOI: 10.1021/jm100161q
BindingDB Entry DOI: 10.7270/Q2154H7H
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50322417
PNG
(4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1,3-dihydroimi...)
Show SMILES Fc1ccc(cc1)-c1[nH]c(=O)[nH]c1-c1ccncc1
Show InChI InChI=1S/C14H10FN3O/c15-11-3-1-9(2-4-11)12-13(18-14(19)17-12)10-5-7-16-8-6-10/h1-8H,(H2,17,18,19)
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PubMed
n/an/a 468n/an/an/an/an/an/a



Eberhard Karls University of Tubingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 53: 4798-802 (2010)


Article DOI: 10.1021/jm100161q
BindingDB Entry DOI: 10.7270/Q2154H7H
More data for this
Ligand-Target Pair