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Compile Data Set for Download or QSAR

Found 930 hits with Last Name = 'caldwell' and Initial = 'r'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM291573
PNG
(N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(Nc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
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 530n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM291413
PNG
(1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-2-21(31)30-14-25(15-30)12-18(13-25)29-24-22(23(26)27-16-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)
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 780n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(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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 1.10E+3n/an/an/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG

Bioorg Med Chem Lett 28: 2939-2944 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.008
BindingDB Entry DOI: 10.7270/Q2QR50TC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM291455
PNG
(N-(4-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(NC23CC(C2)(CC3)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |(-.82,-6.28,;-2.15,-5.51,;-3.48,-6.28,;-4.82,-5.51,;-4.82,-3.97,;-3.48,-3.2,;-3.48,-1.66,;-4.82,-.89,;-4.82,.65,;-6.28,1.13,;-5.88,-.36,;-7.19,-.12,;-6.28,-1.37,;-6.68,2.61,;-5.59,3.7,;-4.1,3.3,;-5.99,5.19,;-4.9,6.28,;-2.15,-3.97,;-.82,-3.2,;.52,-3.97,;1.85,-3.2,;1.85,-1.66,;3.19,-.89,;4.52,-1.66,;4.52,-3.2,;5.85,-3.97,;7.19,-3.2,;7.19,-1.66,;5.85,-.89,;.52,-.89,;-.82,-1.66,)|
Show InChI InChI=1S/C25H25N5O2/c1-2-20(31)29-24-12-13-25(14-24,15-24)30-23-21(22(26)27-16-28-23)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16H,1,12-15H2,(H,29,31)(H3,26,27,28,30)
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 1.30E+3n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM291452
PNG
(N-((1R,3S)-3-((6-amino-5-(4-phenoxyphenyl)pyrimidi...)
Show SMILES Nc1ncnc(N[C@H]2CCC[C@H](C2)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-5,9-14,16,18-19H,1,6-8,15H2,(H,29,31)(H3,26,27,28,30)/t18-,19+/m1/s1
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 1.80E+3n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50463725
PNG
(CHEMBL4242598)
Show SMILES [H][C@]12CN(c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3)[C@]([H])(CN1C(=O)C=C)C2 |r|
Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1
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 2.20E+3n/an/an/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG

Bioorg Med Chem Lett 28: 2939-2944 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.008
BindingDB Entry DOI: 10.7270/Q2QR50TC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM291522
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
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 3.10E+3n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50466323
PNG
(CHEMBL4279353)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(CCN2CCCC2)cc1)N1C[C@@H](NC(=O)C=C)C2(CC2)C1 |r|
Show InChI InChI=1S/C27H34N6O2/c1-2-24(34)30-22-17-33(18-27(22)12-13-27)23-10-9-21(25(28)35)26(31-23)29-20-7-5-19(6-8-20)11-16-32-14-3-4-15-32/h2,5-10,22H,1,3-4,11-18H2,(H2,28,35)(H,29,31)(H,30,34)/t22-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...

Bioorg Med Chem Lett 28: 3419-3424 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.033
BindingDB Entry DOI: 10.7270/Q218395S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50466316
PNG
(CHEMBL4276669)
Show SMILES [H][C@@]12CN(c3ccc(C(N)=O)c(Nc4ccc(C)nc4)n3)[C@@]([H])(CN1C(=O)C=C)C2 |r|
Show InChI InChI=1S/C20H22N6O2/c1-3-18(27)26-11-14-8-15(26)10-25(14)17-7-6-16(19(21)28)20(24-17)23-13-5-4-12(2)22-9-13/h3-7,9,14-15H,1,8,10-11H2,2H3,(H2,21,28)(H,23,24)/t14-,15-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...

Bioorg Med Chem Lett 28: 3419-3424 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.033
BindingDB Entry DOI: 10.7270/Q218395S
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 0.200n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...

Bioorg Med Chem Lett 28: 3419-3424 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.033
BindingDB Entry DOI: 10.7270/Q218395S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291635
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C#C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h1,3-11,17-18H,12-16H2,(H3,26,27,28,29)
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n/an/a 0.200n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50519156
PNG
(CHEMBL4466205)
Show SMILES C=CC(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2)c2ccccc12 |r|
Show InChI InChI=1S/C27H25N3O2/c1-2-26(31)29-18-8-9-21(19-29)30-25-13-7-6-12-24(25)27(28-30)20-14-16-23(17-15-20)32-22-10-4-3-5-11-22/h2-7,10-17,21H,1,8-9,18-19H2/t21-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
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 0.200n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay

Bioorg Med Chem Lett 28: 2939-2944 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.008
BindingDB Entry DOI: 10.7270/Q2QR50TC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50571038
PNG
(CHEMBL4868813)
Show SMILES CC(C)n1cc(cn1)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@H](CCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r|
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n/an/a 0.230n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50466325
PNG
(CHEMBL4279430)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(CCN2CCCC2)cc1)N1CCN(CC1)C(=O)C=C
Show InChI InChI=1S/C25H32N6O2/c1-2-23(32)31-17-15-30(16-18-31)22-10-9-21(24(26)33)25(28-22)27-20-7-5-19(6-8-20)11-14-29-12-3-4-13-29/h2,5-10H,1,3-4,11-18H2,(H2,26,33)(H,27,28)
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n/an/a 0.300n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...

Bioorg Med Chem Lett 28: 3419-3424 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.033
BindingDB Entry DOI: 10.7270/Q218395S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM514956
PNG
(US11098041, Example 187)
Show SMILES CC(C)(C)c1noc(n1)C(=O)NCc1ccc(cc1F)-c1ccnc2[nH]c(nc12)-c1cnn(CCN2CCOCC2)c1
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM514891
PNG
(US11098041, Example 116)
Show SMILES Cn1cc(cn1)-c1nc2c(ccnc2[nH]1)-c1ccc(CNC(=O)c2noc(n2)C(C)(C)C)c(F)c1
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM514935
PNG
(US11098041, Example 165)
Show SMILES Cn1cc(cn1)-c1nc2c(ccnc2[nH]1)-c1ccc(CNC(=O)c2nc(no2)C2(C)CC2)c(F)c1
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM514887
PNG
(US11098041, Example 112)
Show SMILES Cn1cc(cn1)-c1nc2c(ccnc2[nH]1)-c1ccc(CNC(=O)c2nc(no2)C(C)(C)C)c(F)c1
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50571039
PNG
(CHEMBL4877846)
Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r|
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM514904
PNG
(US11098041, Example 132)
Show SMILES Cn1cc(cn1)-c1nc2c(ccnc2[nH]1)-c1ccc(CNC(=O)c2cc3CCCCc3s2)c(F)c1
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n/an/a 0.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM514915
PNG
(US11098041, Example 144)
Show SMILES Cn1cc(cn1)-c1nc2c(ccnc2[nH]1)-c1ccc(CNC(=O)c2cc(no2)C(C)(C)C)c(F)c1
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TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50571033
PNG
(CHEMBL4876326)
Show SMILES Cc1c(cnn1C1CCOCC1)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r|
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n/an/a 0.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50466328
PNG
(CHEMBL4290540)
Show SMILES NC(=O)c1cnc(nc1Nc1ccc(cc1)C(=O)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C |r|
Show InChI InChI=1S/C23H27N7O4/c1-2-19(31)26-17-7-8-30(14-17)23-25-13-18(20(24)32)21(28-23)27-16-5-3-15(4-6-16)22(33)29-9-11-34-12-10-29/h2-6,13,17H,1,7-12,14H2,(H2,24,32)(H,26,31)(H,25,27,28)/t17-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...

Bioorg Med Chem Lett 28: 3419-3424 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.033
BindingDB Entry DOI: 10.7270/Q218395S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291634
PNG
(1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)CCl)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H26ClN5O2/c25-14-21(31)30-12-10-17(11-13-30)15-27-24-22(23(26)28-16-29-24)18-6-8-20(9-7-18)32-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2,(H3,26,27,28,29)
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n/an/a 0.600n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50466206
PNG
(CHEMBL4281335)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r|
Show InChI InChI=1S/C25H32N6O3/c1-4-23(32)27-19-11-12-30(15-19)22-10-9-21(24(26)33)25(29-22)28-18-5-7-20(8-6-18)31-13-16(2)34-17(3)14-31/h4-10,16-17,19H,1,11-15H2,2-3H3,(H2,26,33)(H,27,32)(H,28,29)/t16-,17+,19-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...

Bioorg Med Chem Lett 28: 3419-3424 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.033
BindingDB Entry DOI: 10.7270/Q218395S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50571037
PNG
(CHEMBL4862532)
Show SMILES CC(C)n1nc(C)c(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r|
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM514897
PNG
(US11098041, Example 124)
Show SMILES CC(C)(C)c1noc(n1)C(=O)NCc1ccc(cc1F)-c1ccnc2[nH]c(nc12)-c1cnn(c1)C1CCOCC1
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50571029
PNG
(CHEMBL4855860)
Show SMILES Cn1cc(cn1)-c1nc2c(ccnc2[nH]1)-c1ccc2C(CCCc2c1)NC(=O)c1nc(no1)C(C)(C)C
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50463725
PNG
(CHEMBL4242598)
Show SMILES [H][C@]12CN(c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3)[C@]([H])(CN1C(=O)C=C)C2 |r|
Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay

Bioorg Med Chem Lett 28: 2939-2944 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.008
BindingDB Entry DOI: 10.7270/Q2QR50TC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM291389
PNG
(5-(4-phenoxyphenyl)-N4-((1-(vinylsulfonyl)piperidi...)
Show SMILES Nc1ncnc(NCC2CCN(CC2)S(=O)(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C24H27N5O3S/c1-2-33(30,31)29-14-12-18(13-15-29)16-26-24-22(23(25)27-17-28-24)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,25,26,27,28)
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n/an/a 0.800n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50466204
PNG
(CHEMBL4288997)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)N1CCC(F)(F)CC1)N1CC[C@@H](C1)NC(=O)C=C |r|
Show InChI InChI=1S/C24H28F2N6O2/c1-2-21(33)28-17-9-12-32(15-17)20-8-7-19(22(27)34)23(30-20)29-16-3-5-18(6-4-16)31-13-10-24(25,26)11-14-31/h2-8,17H,1,9-15H2,(H2,27,34)(H,28,33)(H,29,30)/t17-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay

Bioorg Med Chem Lett 28: 3307-3311 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50388189
PNG
(CHEMBL2057918)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)nc1
Show InChI InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50571034
PNG
(CHEMBL4872092)
Show SMILES Cc1nn(cc1-c1nc2c(ccnc2[nH]1)-c1ccc2[C@H](CCCc2c1)NC(=O)c1nc(no1)C(C)(C)C)C1CCOCC1 |r|
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50571035
PNG
(CHEMBL4857459)
Show SMILES CC(C)n1ncc(c1C)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@H](CCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r|
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM291512
PNG
(N-(3-(4-amino-6-((4-phenoxyphenyl)amino)pyrimidin-...)
Show SMILES Nc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1-c1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-19-8-6-7-17(15-19)23-24(26)27-16-28-25(23)30-18-11-13-21(14-12-18)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
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Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human EGFR (696 to end aminoacids) expressed in baculovirus infected Sf21 cells

J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
BindingDB Entry DOI: 10.7270/Q21R6TXT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM514831
PNG
(US11098041, Example 55)
Show SMILES Cn1cc(cn1)-c1nc2c(ccnc2[nH]1)-c1ccc(CNC(=O)N2CC(C2)OC(C)(C)C)c(F)c1
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TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50571031
PNG
(CHEMBL4859888)
Show SMILES Cn1cc(cn1)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@@H](CCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r|
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50466320
PNG
(CHEMBL4277754)
Show SMILES CC1CN(CC(C)O1)C(=O)c1ccc(Nc2nc(ncc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r|
Show InChI InChI=1S/C25H31N7O4/c1-4-21(33)28-19-9-10-31(14-19)25-27-11-20(22(26)34)23(30-25)29-18-7-5-17(6-8-18)24(35)32-12-15(2)36-16(3)13-32/h4-8,11,15-16,19H,1,9-10,12-14H2,2-3H3,(H2,26,34)(H,28,33)(H,27,29,30)/t15?,16?,19-/m0/s1
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EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...

Bioorg Med Chem Lett 28: 3419-3424 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.033
BindingDB Entry DOI: 10.7270/Q218395S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50571036
PNG
(CHEMBL4851951)
Show SMILES CC(C)n1cc(c(C)n1)-c1nc2c(ccnc2[nH]1)-c1ccc2[C@H](CCCc2c1)NC(=O)c1nc(no1)C(C)(C)C |r|
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM514929
PNG
(US11098041, Example 159)
Show SMILES COc1ccnc(c1)-c1nc2c(ccnc2[nH]1)-c1ccc(CNC(=O)c2nc(no2)C(C)(C)C)c(F)c1
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50571032
PNG
(CHEMBL4848010)
Show SMILES CC(C)(C)c1noc(n1)C(=O)NC1CCCc2cc(ccc12)-c1ccnc2[nH]c(nc12)-c1cnn(c1)C1CCOCC1
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50466202
PNG
(CHEMBL4278321)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)N1CCCCC1)N1CC[C@@H](C1)NC(=O)C=C |r|
Show InChI InChI=1S/C24H30N6O2/c1-2-22(31)26-18-12-15-30(16-18)21-11-10-20(23(25)32)24(28-21)27-17-6-8-19(9-7-17)29-13-4-3-5-14-29/h2,6-11,18H,1,3-5,12-16H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay

Bioorg Med Chem Lett 28: 3307-3311 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM514882
PNG
(US11098041, Example 107)
Show SMILES Cc1cc(ccc1CNC(=O)c1ccc(cc1)C(C)(C)C)-c1ccnc2[nH]c(nc12)-c1cnn(C)c1
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50466322
PNG
(CHEMBL4292583)
Show SMILES CN([C@H]1CCN(C1)c1ccc(C(N)=O)c(Nc2ccc(CCN3CCCC3)cc2)n1)C(=O)C=C |r|
Show InChI InChI=1S/C26H34N6O2/c1-3-24(33)30(2)21-13-17-32(18-21)23-11-10-22(25(27)34)26(29-23)28-20-8-6-19(7-9-20)12-16-31-14-4-5-15-31/h3,6-11,21H,1,4-5,12-18H2,2H3,(H2,27,34)(H,28,29)/t21-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...

Bioorg Med Chem Lett 28: 3419-3424 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.033
BindingDB Entry DOI: 10.7270/Q218395S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50466206
PNG
(CHEMBL4281335)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r|
Show InChI InChI=1S/C25H32N6O3/c1-4-23(32)27-19-11-12-30(15-19)22-10-9-21(24(26)33)25(29-22)28-18-5-7-20(8-6-18)31-13-16(2)34-17(3)14-31/h4-10,16-17,19H,1,11-15H2,2-3H3,(H2,26,33)(H,27,32)(H,28,29)/t16-,17+,19-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay

Bioorg Med Chem Lett 28: 3307-3311 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50466316
PNG
(CHEMBL4276669)
Show SMILES [H][C@@]12CN(c3ccc(C(N)=O)c(Nc4ccc(C)nc4)n3)[C@@]([H])(CN1C(=O)C=C)C2 |r|
Show InChI InChI=1S/C20H22N6O2/c1-3-18(27)26-11-14-8-15(26)10-25(14)17-7-6-16(19(21)28)20(24-17)23-13-5-4-12(2)22-9-13/h3-7,9,14-15H,1,8,10-11H2,2H3,(H2,21,28)(H,23,24)/t14-,15-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated f...

Bioorg Med Chem Lett 28: 3419-3424 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.033
BindingDB Entry DOI: 10.7270/Q218395S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM514938
PNG
(US11098041, Example 168)
Show SMILES Cn1cc(cn1)-c1nc2c(ccnc2[nH]1)-c1ccc(CNC(=O)c2ccc(cn2)C(C)(C)C)c(F)c1
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK (unknown origin)

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116163
BindingDB Entry DOI: 10.7270/Q2K35ZF7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50463727
PNG
(CHEMBL4245727)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)C(=O)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C |r|
Show InChI InChI=1S/C24H28N6O4/c1-2-21(31)26-18-9-10-30(15-18)20-8-7-19(22(25)32)23(28-20)27-17-5-3-16(4-6-17)24(33)29-11-13-34-14-12-29/h2-8,18H,1,9-15H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...

Bioorg Med Chem Lett 28: 3419-3424 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.033
BindingDB Entry DOI: 10.7270/Q218395S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50463727
PNG
(CHEMBL4245727)
Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)C(=O)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C |r|
Show InChI InChI=1S/C24H28N6O4/c1-2-21(31)26-18-9-10-30(15-18)20-8-7-19(22(25)32)23(28-20)27-17-5-3-16(4-6-17)24(33)29-11-13-34-14-12-29/h2-8,18H,1,9-15H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay

Bioorg Med Chem Lett 28: 3307-3311 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.018
BindingDB Entry DOI: 10.7270/Q2J96914
More data for this
Ligand-Target Pair
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