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Compile Data Set for Download or QSAR

Found 992 hits with Last Name = 'hegen' and Initial = 'm'   
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 0.0269n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...

ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 0.131n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...

ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 0.545n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...

ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Tec


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 0.679n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...

ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 6.31n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...

ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466897
PNG
(CHEMBL4287715)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C27H29N5O2/c1-31-17-23(19-9-12-32(13-10-19)27(34)20-4-2-3-5-20)22-15-21(6-7-25(22)31)30-26(33)24-14-18(16-28)8-11-29-24/h6-8,11,14-15,17,19-20H,2-5,9-10,12-13H2,1H3,(H,30,33)
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 20n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466891
PNG
(CHEMBL4281109)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
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 20n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 27n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged cytoplasmic ITK expressed in baculovirus expression system by KT236 probe based TR-FRET assay

J Med Chem 60: 1971-1993 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01694
BindingDB Entry DOI: 10.7270/Q2TX3JC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 32.4n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...

ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466893
PNG
(CHEMBL4291727)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cccc(c3)C#N)ccc12
Show InChI InChI=1S/C28H30N4O2/c1-31-18-25(20-11-13-32(14-12-20)28(34)21-6-2-3-7-21)24-16-23(9-10-26(24)31)30-27(33)22-8-4-5-19(15-22)17-29/h4-5,8-10,15-16,18,20-21H,2-3,6-7,11-14H2,1H3,(H,30,33)
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 50n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 62.3n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...

ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 131n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged TXK using GEPLYWSFPAKKK as substrate measured every 60 secs for 1 hr by PK/LDH coupled spectrop...

J Med Chem 60: 1971-1993 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01694
BindingDB Entry DOI: 10.7270/Q2TX3JC2
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 545n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged cytoplasmic BMX expressed in baculovirus expression system by KT236 probe based TR-FRET assay

J Med Chem 60: 1971-1993 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01694
BindingDB Entry DOI: 10.7270/Q2TX3JC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Tec


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 679n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human His-tagged TEC by KT178 probe based TR-FRET assay

J Med Chem 60: 1971-1993 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01694
BindingDB Entry DOI: 10.7270/Q2TX3JC2
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466892
PNG
(CHEMBL4283871)
Show SMILES O=C(Nc1ccc2[nH]cc(C3CCN(CC3)C(=O)C3CCCC3)c2c1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H28N4O2/c28-16-18-4-3-7-21(14-18)26(32)30-22-8-9-25-23(15-22)24(17-29-25)19-10-12-31(13-11-19)27(33)20-5-1-2-6-20/h3-4,7-9,14-15,17,19-20,29H,1-2,5-6,10-13H2,(H,30,32)
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 1.20E+3n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 6.31E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system by KT2...

J Med Chem 60: 1971-1993 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01694
BindingDB Entry DOI: 10.7270/Q2TX3JC2
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466913
PNG
(CHEMBL4289304)
Show SMILES CCn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-2-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
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 1.90E+4n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 3.24E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged cytoplasmic BLK expressed in baculovirus expression system by KT236 probe based TR-FRET assay

J Med Chem 60: 1971-1993 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01694
BindingDB Entry DOI: 10.7270/Q2TX3JC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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 6.23E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged cytoplasmic BTK expressed in baculovirus expression system by KT236 probe based TR-FRET assay

J Med Chem 60: 1971-1993 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01694
BindingDB Entry DOI: 10.7270/Q2TX3JC2
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239500
PNG
(CHEMBL4066705 | US10329302, Example 337 | US107935...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F |r|
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239499
PNG
(CHEMBL4081711 | US10329302, Example 344 | US107935...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using ...

J Med Chem 60: 1971-1993 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01694
BindingDB Entry DOI: 10.7270/Q2TX3JC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50501537
PNG
(CHEMBL4085582)
Show SMILES C=CC(=O)Nc1cccc(c1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C15H12N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h2-9H,1H2,(H,19,20)(H,16,17,18)
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using ...

J Med Chem 60: 1971-1993 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01694
BindingDB Entry DOI: 10.7270/Q2TX3JC2
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239498
PNG
(CHEMBL4093120 | US10329302, Example 189 | US107935...)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O |r|
Show InChI InChI=1S/C17H18FN3O4/c1-8-12(21-16(23)14(8)18)7-25-17-10-6-13(24-2)11(15(19)22)5-9(10)3-4-20-17/h3-6,8,12,14H,7H2,1-2H3,(H2,19,22)(H,21,23)/t8-,12+,14-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM209866
PNG
(PF-06651600 | US11111242, Example 5 | US2023034848...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12 |r|
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n/an/a 0.346n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...

ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50501536
PNG
(CHEMBL4064018)
Show SMILES [H][C@]12CCN(c3ncnc4[nH]ccc34)[C@@]1([H])CN(CC2)C(=O)C=C |r|
Show InChI InChI=1S/C16H19N5O/c1-2-14(22)20-7-4-11-5-8-21(13(11)9-20)16-12-3-6-17-15(12)18-10-19-16/h2-3,6,10-11,13H,1,4-5,7-9H2,(H,17,18,19)/t11-,13-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using ...

J Med Chem 60: 1971-1993 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01694
BindingDB Entry DOI: 10.7270/Q2TX3JC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239507
PNG
(CHEMBL4091434 | US10329302, Example 246 | US107935...)
Show SMILES CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
Show InChI InChI=1S/C18H21N3O4/c1-3-10-7-16(22)21-14(10)9-25-18-12-8-15(24-2)13(17(19)23)6-11(12)4-5-20-18/h4-6,8,10,14H,3,7,9H2,1-2H3,(H2,19,23)(H,21,22)/t10-,14-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239508
PNG
(CHEMBL4085199 | US10329302, Example 309 | US107935...)
Show SMILES [H][C@]12[C@H](C)[C@@]1(F)C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
Show InChI InChI=1S/C18H18FN3O4/c1-8-14-12(22-17(24)18(8,14)19)7-26-16-10-6-13(25-2)11(15(20)23)5-9(10)3-4-21-16/h3-6,8,12,14H,7H2,1-2H3,(H2,20,23)(H,22,24)/t8-,12+,14+,18-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50357333
PNG
(CHEMBL1916891)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1F)nc(Nc1ccccc1C)c1cncn21
Show InChI InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7+
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate preincubated for 60 mins measured after 60 mins by ...

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM316524
PNG
(US11111242, Example 12 | US9617258, Example 12)
Show SMILES C=CC(=O)N1CCC[C@H](C1)Nc1ncnc2[nH]ccc12 |r|
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using ...

J Med Chem 60: 1971-1993 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01694
BindingDB Entry DOI: 10.7270/Q2TX3JC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50357313
PNG
(CHEMBL1916712)
Show SMILES COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCOCC1
Show InChI InChI=1S/C26H26N6O3/c1-18-6-3-4-7-19(18)29-26-23-16-27-17-32(23)22-14-21(24(34-2)15-20(22)30-26)28-25(33)8-5-9-31-10-12-35-13-11-31/h3-4,6-7,14-17H,9-13H2,1-2H3,(H,28,33)(H,29,30)
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n/an/a 0.847n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50357314
PNG
(CHEMBL1916713)
Show SMILES COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C#CCN1CCCCC1
Show InChI InChI=1S/C27H28N6O2/c1-19-9-4-5-10-20(19)30-27-24-17-28-18-33(24)23-15-22(25(35-2)16-21(23)31-27)29-26(34)11-8-14-32-12-6-3-7-13-32/h4-5,9-10,15-18H,3,6-7,12-14H2,1-2H3,(H,29,34)(H,30,31)
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n/an/a 0.847n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50357316
PNG
(CHEMBL1916715)
Show SMILES COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H26N6O2/c1-16-8-5-6-9-17(16)27-24-21-14-25-15-30(21)20-12-19(22(32-4)13-18(20)28-24)26-23(31)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,26,31)(H,27,28)/b10-7+
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n/an/a 0.884n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.960n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...

ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM159756
PNG
(PF-02384554 | US10966980, Example 8 | US9035074, 8)
Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)|
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n/an/a 1n/an/an/an/a7.425



Pfizer Worldwide R&D



Assay Description
Test compounds were solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. Compounds were diluted in DMSO to create an 11-point ...

ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239493
PNG
(CHEMBL4103497 | US10329302, Example 312 | US107935...)
Show SMILES CCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
Show InChI InChI=1S/C19H23N3O4/c1-3-4-12-8-17(23)22-15(12)10-26-19-13-9-16(25-2)14(18(20)24)7-11(13)5-6-21-19/h5-7,9,12,15H,3-4,8,10H2,1-2H3,(H2,20,24)(H,22,23)/t12-,15-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239491
PNG
(CHEMBL4083655 | US10329302, Example 173 | US107935...)
Show SMILES COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)=O |r|
Show InChI InChI=1S/C17H18N2O4/c1-22-15-8-12-10(7-13(15)17(18)21)3-2-4-14(12)23-9-11-5-6-16(20)19-11/h2-4,7-8,11H,5-6,9H2,1H3,(H2,18,21)(H,19,20)/t11-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50357333
PNG
(CHEMBL1916891)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1F)nc(Nc1ccccc1C)c1cncn21
Show InChI InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7+
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR preincubated for 60 mins measured after 60 mins by TR-FRET Assay

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))		BDBM50357333
PNG
(CHEMBL1916891)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1F)nc(Nc1ccccc1C)c1cncn21
Show InChI InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7+
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n/an/a 1.53n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BMX relative to control

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))		BDBM50357321
PNG
(CHEMBL1916879)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1ccc2nc(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)c3cncn3c2c1
Show InChI InChI=1S/C32H30F3N7O2/c1-20-10-11-23(37-31(44)21-7-5-8-22(15-21)32(33,34)35)16-26(20)39-30-28-18-36-19-42(28)27-17-24(12-13-25(27)38-30)41(4)29(43)9-6-14-40(2)3/h5-13,15-19H,14H2,1-4H3,(H,37,44)(H,38,39)/b9-6+
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n/an/a 1.55n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50357330
PNG
(CHEMBL1916888)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1ccc2nc(Nc3cc(O)ccc3C)c3cncn3c2c1
Show InChI InChI=1S/C24H26N6O2/c1-16-7-9-18(31)13-20(16)27-24-22-14-25-15-30(22)21-12-17(8-10-19(21)26-24)29(4)23(32)6-5-11-28(2)3/h5-10,12-15,31H,11H2,1-4H3,(H,26,27)/b6-5+
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n/an/a 1.55n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50357334
PNG
(CHEMBL1916892)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1F)nc(Nc1ccccc1Cl)c1cncn21
Show InChI InChI=1S/C23H22ClFN6O/c1-29(2)10-6-9-22(32)30(3)19-12-20-18(11-16(19)25)28-23(21-13-26-14-31(20)21)27-17-8-5-4-7-15(17)24/h4-9,11-14H,10H2,1-3H3,(H,27,28)/b9-6+
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n/an/a 1.82n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50357324
PNG
(CHEMBL1916882)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1ccc2nc(Nc3cccc(F)c3C)c3cncn3c2c1
Show InChI InChI=1S/C24H25FN6O/c1-16-18(25)7-5-8-19(16)27-24-22-14-26-15-31(22)21-13-17(10-11-20(21)28-24)30(4)23(32)9-6-12-29(2)3/h5-11,13-15H,12H2,1-4H3,(H,27,28)/b9-6+
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n/an/a 1.89n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239506
PNG
(CHEMBL4071526 | US10329302, Example 188 | US107935...)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@H](F)[C@H]3C)nccc2cc1C(N)=O |r|
Show InChI InChI=1S/C17H18FN3O4/c1-8-12(21-16(23)14(8)18)7-25-17-10-6-13(24-2)11(15(19)22)5-9(10)3-4-20-17/h3-6,8,12,14H,7H2,1-2H3,(H2,19,22)(H,21,23)/t8-,12+,14+/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50357333
PNG
(CHEMBL1916891)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1F)nc(Nc1ccccc1C)c1cncn21
Show InChI InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7+
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n/an/a 1.93n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full-length BTK expressed in Sf9 cells using FAM-Srctide peptide as substrate after 60 mins by TR-FRET Assay

Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239499
PNG
(CHEMBL4081711 | US10329302, Example 344 | US107935...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human whole blood assessed as reduction R848-induced IL-6 secretion by measuring plasma protein binding corrected IC50 preincu...

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239499
PNG
(CHEMBL4081711 | US10329302, Example 344 | US107935...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239499
PNG
(CHEMBL4081711 | US10329302, Example 344 | US107935...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production by measuring plasma protein binding corrected IC50 af...

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50239497
PNG
(CHEMBL4084228 | US10329302, Example 271 | US107935...)
Show SMILES [H][C@]12[C@H](C)[C@@]1([H])C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
Show InChI InChI=1S/C18H19N3O4/c1-8-14-12(21-17(23)15(8)14)7-25-18-10-6-13(24-2)11(16(19)22)5-9(10)3-4-20-18/h3-6,8,12,14-15H,7H2,1-2H3,(H2,19,22)(H,21,23)/t8-,12+,14+,15+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...

J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
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