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Compile Data Set for Download or QSAR

Found 165 hits with Last Name = 'soutter' and Initial = 'h'   
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
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223787
PNG
(CHEMBL235088 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H18Cl2N4O4S/c1-8-7-23(17(26)22-15(8)25)14-5-12(24)13(27-14)6-20-16(28)21-9-2-3-10(18)11(19)4-9/h2-4,7,12-14,24H,5-6H2,1H3,(H2,20,21,28)(H,22,25,26)/t12-,13+,14-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase


J Med Chem 55: 852-70 (2012)


Article DOI: 10.1021/jm201349f
BindingDB Entry DOI: 10.7270/Q2BZ66HV
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239500
PNG
(CHEMBL4066705)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F |r|
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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))
BDBM50239498
PNG
(CHEMBL4093120)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O |r|
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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))
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)
Show SMILES CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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))
BDBM225238
PNG
(BTK inhibitor, 3)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21 |r|
Show InChI InChI=1/C27H24N6O3/c1-28-26(34)24-13-19-18-4-2-3-5-20(18)32-23(19)15-33(24)27(35)25-16(8-11-36-25)14-31-17-6-7-21-22(12-17)30-10-9-29-21/h2-12,24,31-32H,13-15H2,1H3,(H,28,34)/t24-/s2
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n/an/a 0.550n/an/an/an/an/a30



X-Chem Pharmaceuticals



Assay Description
The BTK time-resolved FRET-based competitive binding assay and cell-based BTK assays have been previously described.[Xu et al., J.Pharmacol. Exp. The...


Chembiochem 18: 864-871 (2017)


Article DOI: 10.1002/cbic.201600573
BindingDB Entry DOI: 10.7270/Q22J69Q5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239508
PNG
(CHEMBL4085199)
Show SMILES [H][C@]12[C@H](C)[C@@]1(F)C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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 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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239493
PNG
(CHEMBL4103497)
Show SMILES CCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
Show SMILES COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)=O |r|
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@H](F)[C@H]3C)nccc2cc1C(N)=O |r|
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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
Show SMILES [H][C@]12[C@H](C)[C@@]1([H])C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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n/an/a 2.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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))
BDBM50357315
PNG
(CHEMBL1916714)
Show SMILES COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)C(=C)CN1CCOCC1
Show InChI InChI=1S/C26H28N6O3/c1-17-6-4-5-7-19(17)28-25-23-14-27-16-32(23)22-12-21(24(34-3)13-20(22)29-25)30-26(33)18(2)15-31-8-10-35-11-9-31/h4-7,12-14,16H,2,8-11,15H2,1,3H3,(H,28,29)(H,30,33)
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n/an/a 2.52n/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))
BDBM50357339
PNG
(CHEMBL1916897)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1Cl)nc(Nc1cc(F)ccc1C)c1cncn21
Show InChI InChI=1S/C24H24ClFN6O/c1-15-7-8-16(26)10-18(15)28-24-22-13-27-14-32(22)21-12-20(17(25)11-19(21)29-24)31(4)23(33)6-5-9-30(2)3/h5-8,10-14H,9H2,1-4H3,(H,28,29)/b6-5+
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n/an/a 2.60n/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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239492
PNG
(CHEMBL4070515)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)C[C@H]3C)nccc2cc1C(N)=O |r|
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n/an/a 2.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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))
BDBM50357323
PNG
(CHEMBL1916881)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1ccc2nc(Nc3ccc(F)cc3C)c3cncn3c2c1
Show InChI InChI=1S/C24H25FN6O/c1-16-12-17(25)7-9-19(16)27-24-22-14-26-15-31(22)21-13-18(8-10-20(21)28-24)30(4)23(32)6-5-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b6-5+
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n/an/a 2.96n/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))
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 3.31n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK 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 BTK


(Homo sapiens (Human))
BDBM50357322
PNG
(CHEMBL1916880)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1ccc2nc(Nc3cc(F)ccc3C)c3cncn3c2c1
Show InChI InChI=1S/C24H25FN6O/c1-16-7-8-17(25)12-20(16)28-24-22-14-26-15-31(22)21-13-18(9-10-19(21)27-24)30(4)23(32)6-5-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b6-5+
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n/an/a 3.33n/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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50357339
PNG
(CHEMBL1916897)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1Cl)nc(Nc1cc(F)ccc1C)c1cncn21
Show InChI InChI=1S/C24H24ClFN6O/c1-15-7-8-16(26)10-18(15)28-24-22-13-27-14-32(22)21-12-20(17(25)11-19(21)29-24)31(4)23(33)6-5-9-30(2)3/h5-8,10-14H,9H2,1-4H3,(H,28,29)/b6-5+
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n/an/a 3.35n/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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239505
PNG
(CHEMBL4061801)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@H](C)[C@H]3C)nccc2cc1C(N)=O |r|
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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))
BDBM50357339
PNG
(CHEMBL1916897)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1Cl)nc(Nc1cc(F)ccc1C)c1cncn21
Show InChI InChI=1S/C24H24ClFN6O/c1-15-7-8-16(26)10-18(15)28-24-22-13-27-14-32(22)21-12-20(17(25)11-19(21)29-24)31(4)23(33)6-5-9-30(2)3/h5-8,10-14H,9H2,1-4H3,(H,28,29)/b6-5+
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n/an/a 3.98n/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))
BDBM50357319
PNG
(CHEMBL1916718)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1ccc2nc(Nc3ccccc3C)c3cncn3c2c1
Show InChI InChI=1S/C24H26N6O/c1-17-8-5-6-9-19(17)26-24-22-15-25-16-30(22)21-14-18(11-12-20(21)27-24)29(4)23(31)10-7-13-28(2)3/h5-12,14-16H,13H2,1-4H3,(H,26,27)/b10-7+
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n/an/a 3.99n/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))
BDBM50239488
PNG
(CHEMBL4092338)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O |r|
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n/an/a 4.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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))
BDBM50239496
PNG
(CHEMBL4075552)
Show SMILES [H][C@]12C[C@@]1([H])C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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n/an/a 4.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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))
BDBM50357337
PNG
(CHEMBL1916895)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1Cl)nc(Nc1ccccc1C)c1cncn21
Show InChI InChI=1S/C24H25ClN6O/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 4.83n/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))
BDBM50357338
PNG
(CHEMBL1916896)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1Cl)nc(Nc1ccccc1Cl)c1cncn21
Show InChI InChI=1S/C23H22Cl2N6O/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 5.03n/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))
BDBM50357336
PNG
(CHEMBL1916894)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1F)nc(Nc1ccc(F)cc1C)c1cncn21
Show InChI InChI=1S/C24H24F2N6O/c1-15-10-16(25)7-8-18(15)28-24-22-13-27-14-32(22)21-12-20(17(26)11-19(21)29-24)31(4)23(33)6-5-9-30(2)3/h5-8,10-14H,9H2,1-4H3,(H,28,29)/b6-5+
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n/an/a 5.35n/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))
BDBM50357341
PNG
(CHEMBL1916899)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1F)nc(Oc1ccccc1C)c1cncn21
Show InChI InChI=1S/C24H24FN5O2/c1-16-8-5-6-9-22(16)32-24-21-14-26-15-30(21)20-13-19(17(25)12-18(20)27-24)29(4)23(31)10-7-11-28(2)3/h5-10,12-15H,11H2,1-4H3/b10-7+
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n/an/a 5.51n/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
Epidermal growth factor receptor


(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 5.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ErbB1 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
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239504
PNG
(CHEMBL4061890)
Show SMILES COc1cc2c(OC[C@@H]3CCC(=O)N3)ccnc2cc1C(N)=O |r|
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n/an/a 5.90n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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))
BDBM50239500
PNG
(CHEMBL4066705)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F |r|
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n/an/a 6.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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))
BDBM50357344
PNG
(CHEMBL1916902)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1ccc2nc(Oc3ccc(F)cc3C)c3cncn3c2c1
Show InChI InChI=1S/C24H24FN5O2/c1-16-12-17(25)7-10-22(16)32-24-21-14-26-15-30(21)20-13-18(8-9-19(20)27-24)29(4)23(31)6-5-11-28(2)3/h5-10,12-15H,11H2,1-4H3/b6-5+
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n/an/a 6.58n/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))
BDBM50357335
PNG
(CHEMBL1916893)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1cc2c(cc1F)nc(Nc1cc(F)ccc1C)c1cncn21
Show InChI InChI=1S/C24H24F2N6O/c1-15-7-8-16(25)10-18(15)28-24-22-13-27-14-32(22)21-12-20(17(26)11-19(21)29-24)31(4)23(33)6-5-9-30(2)3/h5-8,10-14H,9H2,1-4H3,(H,28,29)/b6-5+
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n/an/a 6.76n/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))
BDBM50357327
PNG
(CHEMBL1916885)
Show SMILES CN(C)C\C=C\C(=O)N(C)c1ccc2nc(Nc3ccc(Cl)cc3C)c3cncn3c2c1
Show InChI InChI=1S/C24H25ClN6O/c1-16-12-17(25)7-9-19(16)27-24-22-14-26-15-31(22)21-13-18(8-10-20(21)28-24)30(4)23(32)6-5-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b6-5+
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n/an/a 7.56n/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))
BDBM50239489
PNG
(CHEMBL4100091)
Show SMILES COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O |r|
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n/an/a 7.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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))
BDBM50239507
PNG
(CHEMBL4091434)
Show SMILES CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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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