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Compile Data Set for Download or QSAR

Found 450 hits with Last Name = 'song' and Initial = 'p'   
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
Cocaine esterase


(Homo sapiens (Human))
BDBM50571105
PNG
(CHEMBL4851375)
Show SMILES Cc1ccc(CC2C(=O)N(N=C2c2ccc(C)cc2)C2CCCCC2)cc1 |c:10|
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90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Non-competitive inhibition of CES2 in human liver microsomes using fluorescein diacetate as substrate by Lineweaver-Burk plot based Michelis-Menten e...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116187
BindingDB Entry DOI: 10.7270/Q2SN0DQP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM50455738
PNG
(CHEMBL4211949)
Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r|
Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BLK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524314
PNG
(CHEMBL4448921)
Show SMILES CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H23N9O/c1-22-19-16(13-8-26-29(2)12-13)11-25-20(28-19)27-14-6-18(17(7-21)24-9-14)30-15-4-3-5-23-10-15/h6,8-9,11-12,15,23H,3-5,10H2,1-2H3,(H2,22,25,27,28)/t15-/m1/s1
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Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524298
PNG
(CHEMBL4577258)
Show SMILES CC(O)=O.CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C20H23N9O.C2H4O2/c1-22-19-16(13-8-26-29(2)12-13)11-25-20(28-19)27-14-6-18(17(7-21)24-9-14)30-15-4-3-5-23-10-15;1-2(3)4/h6,8-9,11-12,15,23H,3-5,10H2,1-2H3,(H2,22,25,27,28);1H3,(H,3,4)/t15-;/m1./s1
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Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50455738
PNG
(CHEMBL4211949)
Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r|
Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
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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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50455745
PNG
(CHEMBL4214532)
Show SMILES CC#CC(=O)N[C@@H]1Cn2c(C1=C)c(-c1ccc(Oc3ccccc3)cc1)c1c(N)ncnc21 |r|
Show InChI InChI=1S/C26H21N5O2/c1-3-7-21(32)30-20-14-31-24(16(20)2)22(23-25(27)28-15-29-26(23)31)17-10-12-19(13-11-17)33-18-8-5-4-6-9-18/h4-6,8-13,15,20H,2,14H2,1H3,(H,30,32)(H2,27,28,29)/t20-/m1/s1
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524328
PNG
(CHEMBL4444269)
Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCNCC3)c2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C20H23N9O/c1-22-19-16(13-9-26-29(2)12-13)11-25-20(28-19)27-14-7-18(17(8-21)24-10-14)30-15-3-5-23-6-4-15/h7,9-12,15,23H,3-6H2,1-2H3,(H2,22,25,27,28)
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Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Tec


(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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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TEC using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50455742
PNG
(CHEMBL4206284)
Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(cc3)C(=O)Nc3ccccn3)c12 |r|
Show InChI InChI=1S/C25H21N7O2/c1-3-19(33)30-17-12-32-22(14(17)2)20(21-23(26)28-13-29-24(21)32)15-7-9-16(10-8-15)25(34)31-18-6-4-5-11-27-18/h3-11,13,17H,1-2,12H2,(H,30,33)(H2,26,28,29)(H,27,31,34)/t17-/m1/s1
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(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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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BLK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524300
PNG
(LY2606368 | Prexasertib | US11564920, Example Prex...)
Show SMILES COc1cccc(OCCCN)c1-c1cc(Nc2cnc(cn2)C#N)n[nH]1
Show InChI InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)
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n/an/a 0.560n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50455061
PNG
(CHEMBL4211828 | US10696678, Example 65)
Show SMILES CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)n5c4c3)nc2)CC1
Show InChI InChI=1S/C28H32F2N8/c1-17(2)37-10-8-36(9-11-37)16-19-5-6-24(31-14-19)33-28-32-15-22(30)26(35-28)20-12-21(29)27-23(13-20)38-18(3)4-7-25(38)34-27/h5-6,12-15,17-18H,4,7-11,16H2,1-3H3,(H,31,32,33,35)
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n/an/a 0.600n/an/an/an/an/an/a



Beijing University of Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay


Bioorg Med Chem Lett 28: 974-978 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.068
BindingDB Entry DOI: 10.7270/Q2BC4236
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM448932
PNG
(5-Fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydro-1H-b...)
Show SMILES CC1(C)CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(CN3CCNCC3)cn2)ncc1F
Show InChI InChI=1S/C26H28F2N8/c1-26(2)6-5-22-33-24-18(27)11-17(12-20(24)36(22)26)23-19(28)14-31-25(34-23)32-21-4-3-16(13-30-21)15-35-9-7-29-8-10-35/h3-4,11-14,29H,5-10,15H2,1-2H3,(H,30,31,32,34)
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Beijing University of Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay


Bioorg Med Chem Lett 28: 974-978 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.068
BindingDB Entry DOI: 10.7270/Q2BC4236
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 0.600n/an/an/an/an/an/a



East China University of Science & Technology

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) by ELISA


Bioorg Med Chem 27: 3390-3395 (2019)


Article DOI: 10.1016/j.bmc.2019.06.023
BindingDB Entry DOI: 10.7270/Q2WS8XNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM50455738
PNG
(CHEMBL4211949)
Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r|
Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ErbB4 using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50455057
PNG
(CHEMBL4215702 | US10696678, Example 20)
Show SMILES CN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1
Show InChI InChI=1S/C27H30F2N8/c1-27(2)7-6-23-33-25-19(28)12-18(13-21(25)37(23)27)24-20(29)15-31-26(34-24)32-22-5-4-17(14-30-22)16-36-10-8-35(3)9-11-36/h4-5,12-15H,6-11,16H2,1-3H3,(H,30,31,32,34)
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Beijing University of Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay


Bioorg Med Chem Lett 28: 974-978 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.068
BindingDB Entry DOI: 10.7270/Q2BC4236
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50276133
PNG
(CHEMBL4126630)
Show SMILES CC(C)n1c(=O)n(-c2cccc(NC(=O)C=C)c2)c2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc2c1=O
Show InChI InChI=1S/C30H34N8O3/c1-6-26(39)32-21-8-7-9-23(17-21)38-27-24(28(40)37(19(2)3)30(38)41)18-31-29(34-27)33-22-10-11-25(20(4)16-22)36-14-12-35(5)13-15-36/h6-11,16-19H,1,12-15H2,2-5H3,(H,32,39)(H,31,33,34)
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n/an/a 0.800n/an/an/an/an/an/a



East China University of Science & Technology

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) by ELISA


Bioorg Med Chem 27: 3390-3395 (2019)


Article DOI: 10.1016/j.bmc.2019.06.023
BindingDB Entry DOI: 10.7270/Q2WS8XNB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50455754
PNG
(CHEMBL4202814)
Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12 |r|
Show InChI InChI=1S/C26H20F3N7O2/c1-3-19(37)34-17-11-36-22(13(17)2)20(21-23(30)32-12-33-24(21)36)14-4-6-15(7-5-14)25(38)35-18-10-16(8-9-31-18)26(27,28)29/h3-10,12,17H,1-2,11H2,(H,34,37)(H2,30,32,33)(H,31,35,38)/t17-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524337
PNG
(CHEMBL4451583)
Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C20H23N9O/c1-22-19-16(13-8-26-29(2)12-13)11-25-20(28-19)27-14-6-18(17(7-21)24-9-14)30-15-4-3-5-23-10-15/h6,8-9,11-12,15,23H,3-5,10H2,1-2H3,(H2,22,25,27,28)
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n/an/a 0.890n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM50455050
PNG
(CHEMBL4208172 | US10696678, Example 18 | US1135117...)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1
Show InChI InChI=1S/C28H32F2N8/c1-4-36-9-11-37(12-10-36)17-18-5-6-23(31-15-18)33-27-32-16-21(30)25(35-27)19-13-20(29)26-22(14-19)38-24(34-26)7-8-28(38,2)3/h5-6,13-16H,4,7-12,17H2,1-3H3,(H,31,32,33,35)
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n/an/a 0.900n/an/an/an/an/an/a



Beijing University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-G...


Bioorg Med Chem Lett 28: 974-978 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.068
BindingDB Entry DOI: 10.7270/Q2BC4236
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50455068
PNG
(CHEMBL4205645 | US10696678, Example 22)
Show SMILES CCN1CCN(Cc2ccc(Nc3nccc(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1
Show InChI InChI=1S/C28H33FN8/c1-4-35-11-13-36(14-12-35)18-19-5-6-24(31-17-19)33-27-30-10-8-22(32-27)20-15-21(29)26-23(16-20)37-25(34-26)7-9-28(37,2)3/h5-6,8,10,15-17H,4,7,9,11-14,18H2,1-3H3,(H,30,31,32,33)
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n/an/a 1n/an/an/an/an/an/a



Beijing University of Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay


Bioorg Med Chem Lett 28: 974-978 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.068
BindingDB Entry DOI: 10.7270/Q2BC4236
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 1.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50276096
PNG
(CHEMBL4125940)
Show SMILES COc1cc(Nc2ncc3c(n2)n(-c2cccc(NC(=O)C=C)c2)c(=O)n(C(C)C)c3=O)ccc1N1CCN(C)CC1
Show InChI InChI=1S/C30H34N8O4/c1-6-26(39)32-20-8-7-9-22(16-20)38-27-23(28(40)37(19(2)3)30(38)41)18-31-29(34-27)33-21-10-11-24(25(17-21)42-5)36-14-12-35(4)13-15-36/h6-11,16-19H,1,12-15H2,2-5H3,(H,32,39)(H,31,33,34)
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n/an/a 1.20n/an/an/an/an/an/a



East China University of Science & Technology

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) by ELISA


Bioorg Med Chem 27: 3390-3395 (2019)


Article DOI: 10.1016/j.bmc.2019.06.023
BindingDB Entry DOI: 10.7270/Q2WS8XNB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50455738
PNG
(CHEMBL4211949)
Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r|
Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524333
PNG
(CHEMBL4470089)
Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCN(C)CC3)c2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C21H25N9O/c1-23-20-17(14-10-26-30(3)13-14)12-25-21(28-20)27-15-8-19(18(9-22)24-11-15)31-16-4-6-29(2)7-5-16/h8,10-13,16H,4-7H2,1-3H3,(H2,23,25,27,28)
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n/an/a 1.30n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50564078
PNG
(CHEMBL4791581)
Show SMILES Cn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCNC4)nn23)c(n1)C(F)F |r|
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TBA

Assay Description
Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubate...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112092
BindingDB Entry DOI: 10.7270/Q2XK8K8H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524317
PNG
(CHEMBL4473680)
Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccs1
Show InChI InChI=1S/C20H21N7OS/c1-22-19-15(18-5-3-7-29-18)12-25-20(27-19)26-13-8-17(16(9-21)24-10-13)28-14-4-2-6-23-11-14/h3,5,7-8,10,12,14,23H,2,4,6,11H2,1H3,(H2,22,25,26,27)
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n/an/a 1.40n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Tec


(Homo sapiens (Human))
BDBM50455738
PNG
(CHEMBL4211949)
Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r|
Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TEC using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-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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n/an/a 1.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ErbB2 using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50110183
PNG
(Abemaciclib | LY-2835219 | US10626107, Example LY2...)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1
Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
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n/an/a 1.70n/an/an/an/an/an/a



Beijing University of Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay


Bioorg Med Chem Lett 28: 974-978 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.068
BindingDB Entry DOI: 10.7270/Q2BC4236
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50455051
PNG
(CHEMBL4210028 | US10696678, Example 24)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3ccc4nc5CCC(C)(C)n5c4c3)nc2)CC1
Show InChI InChI=1S/C28H33FN8/c1-4-35-11-13-36(14-12-35)18-19-5-8-24(30-16-19)33-27-31-17-21(29)26(34-27)20-6-7-22-23(15-20)37-25(32-22)9-10-28(37,2)3/h5-8,15-17H,4,9-14,18H2,1-3H3,(H,30,31,33,34)
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n/an/a 1.70n/an/an/an/an/an/a



Beijing University of Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay


Bioorg Med Chem Lett 28: 974-978 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.068
BindingDB Entry DOI: 10.7270/Q2BC4236
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524316
PNG
(CHEMBL4455460)
Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccc(s1)C(=O)OC
Show InChI InChI=1S/C22H23N7O3S/c1-24-20-15(18-5-6-19(33-18)21(30)31-2)12-27-22(29-20)28-13-8-17(16(9-23)26-10-13)32-14-4-3-7-25-11-14/h5-6,8,10,12,14,25H,3-4,7,11H2,1-2H3,(H2,24,27,28,29)
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Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(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 1.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ErbB4 using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1


(Homo sapiens (Human))
BDBM50110183
PNG
(Abemaciclib | LY-2835219 | US10626107, Example LY2...)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1
Show InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
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n/an/a 2n/an/an/an/an/an/a



Beijing University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CDK4 (S4 to E303 residues)/Cyclin D1 (Q4 to I295 residues) expressed in sf9 cells using Rb prot...


Bioorg Med Chem Lett 28: 974-978 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.068
BindingDB Entry DOI: 10.7270/Q2BC4236
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524305
PNG
(CHEMBL4466510)
Show SMILES N#Cc1ncc(Nc2ncc(cn2)-c2cccs2)cc1OC1CCCNC1
Show InChI InChI=1S/C19H18N6OS/c20-8-16-17(26-15-3-1-5-21-12-15)7-14(11-22-16)25-19-23-9-13(10-24-19)18-4-2-6-27-18/h2,4,6-7,9-11,15,21H,1,3,5,12H2,(H,23,24,25)
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n/an/a 2n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50455749
PNG
(CHEMBL4209773)
Show SMILES CC#CC(=O)NC1Cn2c(C1=C)c(-c1ccc(Oc3ccccc3)cc1)c1c(N)ncnc21
Show InChI InChI=1S/C26H21N5O2/c1-3-7-21(32)30-20-14-31-24(16(20)2)22(23-25(27)28-15-29-26(23)31)17-10-12-19(13-11-17)33-18-8-5-4-6-9-18/h4-6,8-13,15,20H,2,14H2,1H3,(H,30,32)(H2,27,28,29)
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n/an/a 2.10n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50455744
PNG
(CHEMBL4217114)
Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccc(F)cc4)cc3)c12 |r|
Show InChI InChI=1S/C25H20FN5O2/c1-3-20(32)30-19-12-31-23(14(19)2)21(22-24(27)28-13-29-25(22)31)15-4-8-17(9-5-15)33-18-10-6-16(26)7-11-18/h3-11,13,19H,1-2,12H2,(H,30,32)(H2,27,28,29)/t19-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50053235
PNG
(CHEMBL3330232)
Show SMILES COc1ccc2[nH]c(nc2c1)-c1c(N[C@H]2CCCNC2)c2cc(Cl)sc2[nH]c1=O |r|
Show InChI InChI=1S/C20H20ClN5O2S/c1-28-11-4-5-13-14(7-11)25-18(24-13)16-17(23-10-3-2-6-22-9-10)12-8-15(21)29-20(12)26-19(16)27/h4-5,7-8,10,22H,2-3,6,9H2,1H3,(H,24,25)(H2,23,26,27)/t10-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay


Bioorg Med Chem 22: 4882-92 (2014)


Article DOI: 10.1016/j.bmc.2014.06.044
BindingDB Entry DOI: 10.7270/Q2TM7CRB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524301
PNG
(CHEMBL4562902)
Show SMILES CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)c2)ncc1-c1cnn(C)c1 |r|
Show InChI InChI=1S/C19H21N9O/c1-21-18-15(12-7-25-28(2)11-12)10-24-19(27-18)26-13-5-17(16(6-20)23-8-13)29-14-3-4-22-9-14/h5,7-8,10-11,14,22H,3-4,9H2,1-2H3,(H2,21,24,26,27)/t14-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM50455074
PNG
(CHEMBL4217694 | US10696678, Example 67)
Show SMILES CCC1CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(CN3CCN(C)CC3)cn2)ncc1F
Show InChI InChI=1S/C27H30F2N8/c1-3-19-5-7-24-33-26-20(28)12-18(13-22(26)37(19)24)25-21(29)15-31-27(34-25)32-23-6-4-17(14-30-23)16-36-10-8-35(2)9-11-36/h4,6,12-15,19H,3,5,7-11,16H2,1-2H3,(H,30,31,32,34)
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n/an/a 2.40n/an/an/an/an/an/a



Beijing University of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-G...


Bioorg Med Chem Lett 28: 974-978 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.068
BindingDB Entry DOI: 10.7270/Q2BC4236
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(Homo sapiens (Human))
BDBM50455738
PNG
(CHEMBL4211949)
Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12 |r|
Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)/t19-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TXK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130689
PNG
(CHEMBL3634506 | US10329294, Example 91)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(n1)C(F)F |r|
Show InChI InChI=1S/C17H20F2N8O/c1-26-9-12(14(25-26)15(18)19)23-17(28)11-8-21-27-6-4-13(24-16(11)27)22-10-3-2-5-20-7-10/h4,6,8-10,15,20H,2-3,5,7H2,1H3,(H,22,24)(H,23,28)/t10-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubate...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112092
BindingDB Entry DOI: 10.7270/Q2XK8K8H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524302
PNG
(CHEMBL4443253)
Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccco1
Show InChI InChI=1S/C20H21N7O2/c1-22-19-15(17-5-3-7-28-17)12-25-20(27-19)26-13-8-18(16(9-21)24-10-13)29-14-4-2-6-23-11-14/h3,5,7-8,10,12,14,23H,2,4,6,11H2,1H3,(H2,22,25,26,27)
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n/an/a 2.60n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50524322
PNG
(CHEMBL4587139)
Show SMILES CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccccc1
Show InChI InChI=1S/C22H23N7O/c1-24-21-18(15-6-3-2-4-7-15)14-27-22(29-21)28-16-10-20(19(11-23)26-12-16)30-17-8-5-9-25-13-17/h2-4,6-7,10,12,14,17,25H,5,8-9,13H2,1H3,(H2,24,27,28,29)
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n/an/a 2.60n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled...


Eur J Med Chem 173: 44-62 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.062
BindingDB Entry DOI: 10.7270/Q2H41VVK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50455739
PNG
(CHEMBL4217006)
Show SMILES Nc1ncnc2n3CC(NC(=O)C=C)C(=C)c3c(-c3ccc(Oc4ccccc4)cc3)c12
Show InChI InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)
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n/an/a 2.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50455747
PNG
(CHEMBL4214872 | US10829491, Compound S2)
Show SMILES Nc1ncnc2n3C[C@H](CCc3c(-c3ccc(Oc4ccccc4)cc3)c12)NC(=O)C=C |r|
Show InChI InChI=1S/C25H23N5O2/c1-2-21(31)29-17-10-13-20-22(23-24(26)27-15-28-25(23)30(20)14-17)16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,29,31)(H2,26,27,28)/t17-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(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 3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TXK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50455748
PNG
(CHEMBL4211579 | US10829491, Compound S1)
Show SMILES Nc1ncnc2n3C[C@@H](CCc3c(-c3ccc(Oc4ccccc4)cc3)c12)NC(=O)C=C |r|
Show InChI InChI=1S/C25H23N5O2/c1-2-21(31)29-17-10-13-20-22(23-24(26)27-15-28-25(23)30(20)14-17)16-8-11-19(12-9-16)32-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,29,31)(H2,26,27,28)/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50455740
PNG
(CHEMBL4208616)
Show SMILES Nc1ncnc2n3C[C@@H](NC(=O)C=C)C(=C)c3c(-c3ccc(cc3)C(=O)NCc3ccccn3)c12 |r|
Show InChI InChI=1S/C26H23N7O2/c1-3-20(34)32-19-13-33-23(15(19)2)21(22-24(27)30-14-31-25(22)33)16-7-9-17(10-8-16)26(35)29-12-18-6-4-5-11-28-18/h3-11,14,19H,1-2,12-13H2,(H,29,35)(H,32,34)(H2,27,30,31)/t19-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA


J Med Chem 61: 4608-4627 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00441
BindingDB Entry DOI: 10.7270/Q2B85BRC
More data for this
Ligand-Target Pair
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