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Compile Data Set for Download or QSAR

Found 37 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50045571   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068462
PNG
(CHEMBL3403440 | US9598440, 21)
Show SMILES Nc1ncc(-c2nc3ccncc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C16H18N6O3S/c17-16-19-4-8(15-21-9-1-2-18-5-11(9)26-15)14(22-16)20-10-3-7(6-23)12(24)13(10)25/h1-2,4-5,7,10,12-13,23-25H,3,6H2,(H3,17,19,20,22)/t7-,10-,12-,13+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068463
PNG
(CHEMBL3403441 | US9598440, 20)
Show SMILES Nc1ncc(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C16H18N6O3S/c17-16-19-4-8(15-21-10-5-18-2-1-11(10)26-15)14(22-16)20-9-3-7(6-23)12(24)13(9)25/h1-2,4-5,7,9,12-13,23-25H,3,6H2,(H3,17,19,20,22)/t7-,9-,12-,13+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068465
PNG
(CHEMBL3403443 | US9598440, 19)
Show SMILES Nc1ncc(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C19H21N5O3/c20-19-21-8-12(14-6-5-10-3-1-2-4-13(10)22-14)18(24-19)23-15-7-11(9-25)16(26)17(15)27/h1-6,8,11,15-17,25-27H,7,9H2,(H3,20,21,23,24)/t11-,15-,16-,17+/m1/s1
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n/an/a 104n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068412
PNG
(CHEMBL2018055)
Show SMILES Nc1nc(Cl)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C17H18ClN5O3S/c18-14-11(16-21-8-3-1-2-4-10(8)27-16)15(23-17(19)22-14)20-9-5-7(6-24)12(25)13(9)26/h1-4,7,9,12-13,24-26H,5-6H2,(H3,19,20,22,23)/t7-,9-,12-,13+/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068403
PNG
(CHEMBL2018068)
Show SMILES CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C21H27N5O3S/c1-3-8-22-21-23-11(2)16(20-25-13-6-4-5-7-15(13)30-20)19(26-21)24-14-9-12(10-27)17(28)18(14)29/h4-7,12,14,17-18,27-29H,3,8-10H2,1-2H3,(H2,22,23,24,26)/t12-,14-,17-,18+/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068408
PNG
(CHEMBL2018064)
Show SMILES Nc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C17H19N5O3S/c18-17-19-6-9(16-21-10-3-1-2-4-12(10)26-16)15(22-17)20-11-5-8(7-23)13(24)14(11)25/h1-4,6,8,11,13-14,23-25H,5,7H2,(H3,18,19,20,22)/t8-,11-,13-,14+/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068540
PNG
(CHEMBL3403457 | US9598440, 68)
Show SMILES Cc1cc(Nc2ncc(-c3nc4ccncc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
Show InChI InChI=1S/C23H25N7O3S/c1-11-5-14(6-12(2)26-11)27-23-25-8-15(22-29-16-3-4-24-9-18(16)34-22)21(30-23)28-17-7-13(10-31)19(32)20(17)33/h3-6,8-9,13,17,19-20,31-33H,7,10H2,1-2H3,(H2,25,26,27,28,30)/t13-,17-,19-,20+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068467
PNG
(CHEMBL3403445 | US9598440, 11)
Show SMILES Nc1ncc(-c2nc(cs2)-c2ccccc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C19H21N5O3S/c20-19-21-7-12(18-23-14(9-28-18)10-4-2-1-3-5-10)17(24-19)22-13-6-11(8-25)15(26)16(13)27/h1-5,7,9,11,13,15-16,25-27H,6,8H2,(H3,20,21,22,24)/t11-,13-,15-,16+/m1/s1
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n/an/a 410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068461
PNG
(CHEMBL3403439 | US9598440, 83)
Show SMILES Nc1ncc(-c2nc3cccnc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C16H18N6O3S/c17-16-19-5-8(14-21-9-2-1-3-18-15(9)26-14)13(22-16)20-10-4-7(6-23)11(24)12(10)25/h1-3,5,7,10-12,23-25H,4,6H2,(H3,17,19,20,22)/t7-,10-,11-,12+/m1/s1
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n/an/a 530n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068417
PNG
(CHEMBL3403436 | US9598440, 38)
Show SMILES Nc1ncc(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)-c1ccccn1
Show InChI InChI=1S/C15H19N5O3/c16-15-18-6-9(10-3-1-2-4-17-10)14(20-15)19-11-5-8(7-21)12(22)13(11)23/h1-4,6,8,11-13,21-23H,5,7H2,(H3,16,18,19,20)/t8-,11-,12-,13+/m1/s1
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n/an/a 830n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068537
PNG
(CHEMBL3403454 | US9598440, 31)
Show SMILES Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
Show InChI InChI=1S/C23H24N6O3S/c1-12-8-14(6-7-24-12)26-23-25-10-15(22-28-16-4-2-3-5-18(16)33-22)21(29-23)27-17-9-13(11-30)19(31)20(17)32/h2-8,10,13,17,19-20,30-32H,9,11H2,1H3,(H2,24,25,26,27,29)/t13-,17-,19-,20+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068538
PNG
(CHEMBL3403455 | US9598440, 9)
Show SMILES Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
Show InChI InChI=1S/C24H26N6O3S/c1-12-7-15(8-13(2)26-12)27-24-25-10-16(23-29-17-5-3-4-6-19(17)34-23)22(30-24)28-18-9-14(11-31)20(32)21(18)33/h3-8,10,14,18,20-21,31-33H,9,11H2,1-2H3,(H2,25,26,27,28,30)/t14-,18-,20-,21+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068407
PNG
(CHEMBL2018065)
Show SMILES Cc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
Show InChI InChI=1S/C18H21N5O3S/c1-8-13(17-22-10-4-2-3-5-12(10)27-17)16(23-18(19)20-8)21-11-6-9(7-24)14(25)15(11)26/h2-5,9,11,14-15,24-26H,6-7H2,1H3,(H3,19,20,21,23)/t9-,11-,14-,15+/m1/s1
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n/an/a 1.06E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068464
PNG
(CHEMBL3403442)
Show SMILES Nc1ncc(-c2cnc3ccccn23)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C17H20N6O3/c18-17-20-6-10(12-7-19-13-3-1-2-4-23(12)13)16(22-17)21-11-5-9(8-24)14(25)15(11)26/h1-4,6-7,9,11,14-15,24-26H,5,8H2,(H3,18,20,21,22)/t9-,11-,14-,15+/m1/s1
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n/an/a 1.14E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068418
PNG
(CHEMBL3403437 | US9598440, 5)
Show SMILES Nc1ncc(-c2nc3ccccc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C17H19N5O4/c18-17-19-6-9(16-21-10-3-1-2-4-12(10)26-16)15(22-17)20-11-5-8(7-23)13(24)14(11)25/h1-4,6,8,11,13-14,23-25H,5,7H2,(H3,18,19,20,22)/t8-,11-,13-,14+/m1/s1
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n/an/a 2.57E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068466
PNG
(CHEMBL3403444)
Show SMILES Nc1ncc(-c2nccs2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C13H17N5O3S/c14-13-16-4-7(12-15-1-2-22-12)11(18-13)17-8-3-6(5-19)9(20)10(8)21/h1-2,4,6,8-10,19-21H,3,5H2,(H3,14,16,17,18)/t6-,8-,9-,10+/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068410
PNG
(CHEMBL3403427)
Show SMILES Nc1nc(N)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C17H20N6O3S/c18-14-11(16-21-8-3-1-2-4-10(8)27-16)15(23-17(19)22-14)20-9-5-7(6-24)12(25)13(9)26/h1-4,7,9,12-13,24-26H,5-6H2,(H5,18,19,20,22,23)/t7-,9-,12-,13+/m1/s1
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n/an/a 5.19E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068539
PNG
(CHEMBL3403456 | US9598440, 26)
Show SMILES OC[C@H]1C[C@@H](Nc2nc(Nc3cncnc3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H21N7O3S/c29-9-11-5-15(18(31)17(11)30)26-19-13(20-27-14-3-1-2-4-16(14)32-20)8-24-21(28-19)25-12-6-22-10-23-7-12/h1-4,6-8,10-11,15,17-18,29-31H,5,9H2,(H2,24,25,26,28)/t11-,15-,17-,18+/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068406
PNG
(CHEMBL3403429)
Show SMILES CCc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
Show InChI InChI=1S/C19H23N5O3S/c1-2-10-14(18-22-11-5-3-4-6-13(11)28-18)17(24-19(20)23-10)21-12-7-9(8-25)15(26)16(12)27/h3-6,9,12,15-16,25-27H,2,7-8H2,1H3,(H3,20,21,23,24)/t9-,12-,15-,16+/m1/s1
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n/an/a 6.85E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068468
PNG
(CHEMBL3403446)
Show SMILES Nc1ncc(-c2ncc(s2)-c2ccccc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C19H21N5O3S/c20-19-22-7-12(18-21-8-14(28-18)10-4-2-1-3-5-10)17(24-19)23-13-6-11(9-25)15(26)16(13)27/h1-5,7-8,11,13,15-16,25-27H,6,9H2,(H3,20,22,23,24)/t11-,13-,15-,16+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068402
PNG
(CHEMBL3403432)
Show SMILES CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2CC[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C20H25N5O2S/c1-3-10-21-20-22-11(2)16(19-24-12-6-4-5-7-15(12)28-19)18(25-20)23-13-8-9-14(26)17(13)27/h4-7,13-14,17,26-27H,3,8-10H2,1-2H3,(H2,21,22,23,25)/t13-,14-,17+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068404
PNG
(CHEMBL3403431)
Show SMILES Nc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(n1)C(F)(F)F
Show InChI InChI=1S/C18H18F3N5O3S/c19-18(20,21)14-11(16-24-8-3-1-2-4-10(8)30-16)15(26-17(22)25-14)23-9-5-7(6-27)12(28)13(9)29/h1-4,7,9,12-13,27-29H,5-6H2,(H3,22,23,25,26)/t7-,9-,12-,13+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068405
PNG
(CHEMBL3403430)
Show SMILES Nc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(n1)C1CC1
Show InChI InChI=1S/C20H23N5O3S/c21-20-24-15(9-5-6-9)14(19-23-11-3-1-2-4-13(11)29-19)18(25-20)22-12-7-10(8-26)16(27)17(12)28/h1-4,9-10,12,16-17,26-28H,5-8H2,(H3,21,22,24,25)/t10-,12-,16-,17+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068460
PNG
(CHEMBL3403438)
Show SMILES Cn1c(nc2ccccc12)-c1cnc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H22N6O3/c1-24-13-5-3-2-4-11(13)22-17(24)10-7-20-18(19)23-16(10)21-12-6-9(8-25)14(26)15(12)27/h2-5,7,9,12,14-15,25-27H,6,8H2,1H3,(H3,19,20,21,23)/t9-,12-,14-,15+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068416
PNG
(CHEMBL3403435)
Show SMILES Nc1ncc(-c2ccccc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C16H20N4O3/c17-16-18-7-11(9-4-2-1-3-5-9)15(20-16)19-12-6-10(8-21)13(22)14(12)23/h1-5,7,10,12-14,21-23H,6,8H2,(H3,17,18,19,20)/t10-,12-,13-,14+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068415
PNG
(CHEMBL2018071)
Show SMILES Cc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
Show InChI InChI=1S/C22H27N5O3S/c1-11-17(21-26-14-4-2-3-5-16(14)31-21)20(27-22(24-11)23-9-12-6-7-12)25-15-8-13(10-28)18(29)19(15)30/h2-5,12-13,15,18-19,28-30H,6-10H2,1H3,(H2,23,24,25,27)/t13-,15-,18-,19+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068414
PNG
(CHEMBL3403434)
Show SMILES CCCNc1nc(C)c(-c2nc3ccccc3s2)c(n1)N1CCOCC1
Show InChI InChI=1S/C19H23N5OS/c1-3-8-20-19-21-13(2)16(17(23-19)24-9-11-25-12-10-24)18-22-14-6-4-5-7-15(14)26-18/h4-7H,3,8-12H2,1-2H3,(H,20,21,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068413
PNG
(CHEMBL3403433)
Show SMILES CCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@H]2CC[C@@H](CO)C2)n1
Show InChI InChI=1S/C21H27N5OS/c1-3-10-22-21-23-13(2)18(20-25-16-6-4-5-7-17(16)28-20)19(26-21)24-15-9-8-14(11-15)12-27/h4-7,14-15,27H,3,8-12H2,1-2H3,(H2,22,23,24,26)/t14-,15+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068411
PNG
(CHEMBL3403426)
Show SMILES Nc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(n1)C#N
Show InChI InChI=1S/C18H18N6O3S/c19-6-11-13(17-22-9-3-1-2-4-12(9)28-17)16(24-18(20)23-11)21-10-5-8(7-25)14(26)15(10)27/h1-4,8,10,14-15,25-27H,5,7H2,(H3,20,21,23,24)/t8-,10-,14-,15+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068409
PNG
(CHEMBL3403428)
Show SMILES COc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
Show InChI InChI=1S/C18H21N5O4S/c1-27-16-12(17-21-9-4-2-3-5-11(9)28-17)15(22-18(19)23-16)20-10-6-8(7-24)13(25)14(10)26/h2-5,8,10,13-14,24-26H,6-7H2,1H3,(H3,19,20,22,23)/t8-,10-,13-,14+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068536
PNG
(CHEMBL3403453 | US9598440, 1)
Show SMILES OC[C@H]1C[C@@H](Nc2nc(Nc3ccccc3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C23H23N5O3S/c29-12-13-10-17(20(31)19(13)30)26-21-15(22-27-16-8-4-5-9-18(16)32-22)11-24-23(28-21)25-14-6-2-1-3-7-14/h1-9,11,13,17,19-20,29-31H,10,12H2,(H2,24,25,26,28)/t13-,17-,19-,20+/m1/s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068474
PNG
(CHEMBL3403448 | US9598440, 16)
Show SMILES COCCCNc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C21H27N5O4S/c1-30-8-4-7-22-21-23-10-13(20-25-14-5-2-3-6-16(14)31-20)19(26-21)24-15-9-12(11-27)17(28)18(15)29/h2-3,5-6,10,12,15,17-18,27-29H,4,7-9,11H2,1H3,(H2,22,23,24,26)/t12-,15-,17-,18+/m1/s1
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n/an/a 2.28E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068476
PNG
(CHEMBL3403449 | US9598440, 15)
Show SMILES OC[C@H]1C[C@@H](Nc2nc(NCC3CC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H25N5O3S/c27-10-12-7-15(18(29)17(12)28)24-19-13(9-23-21(26-19)22-8-11-5-6-11)20-25-14-3-1-2-4-16(14)30-20/h1-4,9,11-12,15,17-18,27-29H,5-8,10H2,(H2,22,23,24,26)/t12-,15-,17-,18+/m1/s1
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n/an/a 3.33E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068483
PNG
(CHEMBL3403450)
Show SMILES OC[C@H]1C[C@@H](Nc2nc(NC3CCC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H25N5O3S/c27-10-11-8-15(18(29)17(11)28)24-19-13(9-22-21(26-19)23-12-4-3-5-12)20-25-14-6-1-2-7-16(14)30-20/h1-2,6-7,9,11-12,15,17-18,27-29H,3-5,8,10H2,(H2,22,23,24,26)/t11-,15-,17-,18+/m1/s1
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n/an/a 4.03E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068535
PNG
(CHEMBL3403452 | US9598440, 17)
Show SMILES OC[C@H]1C[C@@H](Nc2nc(NC3CCOCC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C22H27N5O4S/c28-11-12-9-16(19(30)18(12)29)25-20-14(21-26-15-3-1-2-4-17(15)32-21)10-23-22(27-20)24-13-5-7-31-8-6-13/h1-4,10,12-13,16,18-19,28-30H,5-9,11H2,(H2,23,24,25,27)/t12-,16-,18-,19+/m1/s1
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n/an/a 1.08E+6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068472
PNG
(CHEMBL3403447)
Show SMILES CCCNc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C20H25N5O3S/c1-2-7-21-20-22-9-12(19-24-13-5-3-4-6-15(13)29-19)18(25-20)23-14-8-11(10-26)16(27)17(14)28/h3-6,9,11,14,16-17,26-28H,2,7-8,10H2,1H3,(H2,21,22,23,25)/t11-,14-,16-,17+/m1/s1
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n/an/a 1.19E+6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068534
PNG
(CHEMBL3403451 | US9598440, 18)
Show SMILES OC[C@H]1C[C@@H](Nc2nc(NC3CCCCC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C23H29N5O3S/c29-12-13-10-17(20(31)19(13)30)26-21-15(22-27-16-8-4-5-9-18(16)32-22)11-24-23(28-21)25-14-6-2-1-3-7-14/h4-5,8-9,11,13-14,17,19-20,29-31H,1-3,6-7,10,12H2,(H2,24,25,26,28)/t13-,17-,19-,20+/m1/s1
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n/an/a 3.01E+6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair