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Compile Data Set for Download or QSAR

Found 85 hits from Dalian Medical University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | DIOSCIN | Dioscin)
Show SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
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1.03E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of telmisartan-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | DIOSCIN | Dioscin)
Show SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
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1.43E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of cyclosporin A-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | DIOSCIN | Dioscin)
Show SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
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4.55E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of rifampicin-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50088500
PNG
(CHEBI:74023 | DIOSCIN | Dioscin)
Show SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
Show InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
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8.29E+3n/an/an/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Cellular uptake in HEK293 cells expressing OATP1B3 (unknown origin) assessed as inhibition of (-)-epigallocatechin gallate-mediated drug transport


Drug Metab Dispos 41: 994-1003 (2013)


Article DOI: 10.1124/dmd.112.049452
BindingDB Entry DOI: 10.7270/Q2D220B8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
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 0.300n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo...


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50357312
PNG
(IBRUTINIB | US9108973, Ref 1 | US9181263, 1 | US92...)
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 0.340n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells measured after 60 mins by AD...


Bioorg Med Chem 25: 765-772 (2017)


Article DOI: 10.1016/j.bmc.2016.11.054
BindingDB Entry DOI: 10.7270/Q27W6F5N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50199872
PNG
(CHEMBL3893465)
Show SMILES C=CC(=O)Nc1cccc(c1)-n1cnc2cnc(Nc3ccc(OCCCN4CCOCC4)cc3)nc12
Show InChI InChI=1S/C27H29N7O3/c1-2-25(35)30-21-5-3-6-22(17-21)34-19-29-24-18-28-27(32-26(24)34)31-20-7-9-23(10-8-20)37-14-4-11-33-12-15-36-16-13-33/h2-3,5-10,17-19H,1,4,11-16H2,(H,30,35)(H,28,31,32)
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n/an/a 0.400n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo...


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50199879
PNG
(CHEMBL3966494)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C26H28N8O/c1-3-24(35)29-20-6-5-7-22(16-20)34-18-28-23-17-27-26(31-25(23)34)30-19-8-10-21(11-9-19)33-14-12-32(4-2)13-15-33/h3,5-11,16-18H,1,4,12-15H2,2H3,(H,29,35)(H,27,30,31)
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n/an/a 0.5n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo...


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50199884
PNG
(CHEMBL3953720)
Show SMILES CC1CN(CCN1C(C)=O)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C27H28N8O2/c1-4-25(37)30-21-6-5-7-23(14-21)35-17-29-24-15-28-27(32-26(24)35)31-20-8-10-22(11-9-20)33-12-13-34(19(3)36)18(2)16-33/h4-11,14-15,17-18H,1,12-13,16H2,2-3H3,(H,30,37)(H,28,31,32)
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n/an/a 0.5n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo...


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50161162
PNG
(AVL-292 | CC-292 | SPEBRUTINIB | Spebrutinib)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo...


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50161162
PNG
(AVL-292 | CC-292 | SPEBRUTINIB | Spebrutinib)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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n/an/a 0.720n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells measured after 60 mins by AD...


Bioorg Med Chem 25: 765-772 (2017)


Article DOI: 10.1016/j.bmc.2016.11.054
BindingDB Entry DOI: 10.7270/Q27W6F5N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50207562
PNG
(CHEMBL3904000)
Show SMILES CCOP(=O)(CCCOc1ccc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1)N1CCOCC1
Show InChI InChI=1S/C28H34ClN6O5P/c1-3-26(36)31-22-7-5-8-23(19-22)32-27-25(29)20-30-28(34-27)33-21-9-11-24(12-10-21)39-15-6-18-41(37,40-4-2)35-13-16-38-17-14-35/h3,5,7-12,19-20H,1,4,6,13-18H2,2H3,(H,31,36)(H2,30,32,33,34)
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n/an/a 0.820n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells measured after 60 mins by AD...


Bioorg Med Chem 25: 765-772 (2017)


Article DOI: 10.1016/j.bmc.2016.11.054
BindingDB Entry DOI: 10.7270/Q27W6F5N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50147004
PNG
(CHEMBL3765263)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C(=O)NC34CC5CC(CC(C5)C3)C4)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C33H41N5O4/c1-40-29-17-28-27(16-30(29)42-9-3-6-38-7-10-41-11-8-38)31(35-21-34-28)36-26-5-2-4-25(15-26)32(39)37-33-18-22-12-23(19-33)14-24(13-22)20-33/h2,4-5,15-17,21-24H,3,6-14,18-20H2,1H3,(H,37,39)(H,34,35,36)
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n/an/a 1.10n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50207563
PNG
(CHEMBL3932000)
Show SMILES CCOP(=O)(Cc1ccc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1)OCC
Show InChI InChI=1S/C24H27ClN5O4P/c1-4-22(31)27-19-8-7-9-20(14-19)28-23-21(25)15-26-24(30-23)29-18-12-10-17(11-13-18)16-35(32,33-5-2)34-6-3/h4,7-15H,1,5-6,16H2,2-3H3,(H,27,31)(H2,26,28,29,30)
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n/an/a 1.20n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells measured after 60 mins by AD...


Bioorg Med Chem 25: 765-772 (2017)


Article DOI: 10.1016/j.bmc.2016.11.054
BindingDB Entry DOI: 10.7270/Q27W6F5N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50146998
PNG
(CHEMBL3764603)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCOC
Show InChI InChI=1S/C31H38N4O5/c1-37-6-8-39-27-14-25-26(15-28(27)40-9-7-38-2)32-19-33-29(25)34-23-4-3-5-24(13-23)35-30(36)31-16-20-10-21(17-31)12-22(11-20)18-31/h3-5,13-15,19-22H,6-12,16-18H2,1-2H3,(H,35,36)(H,32,33,34)
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n/an/a 1.60n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50147002
PNG
(CHEMBL3763627)
Show SMILES COc1cc2ncnc(Nc3ccc(cc3)C(=O)NC34CC5CC(CC(C5)C3)C4)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C33H41N5O4/c1-40-29-17-28-27(16-30(29)42-10-2-7-38-8-11-41-12-9-38)31(35-21-34-28)36-26-5-3-25(4-6-26)32(39)37-33-18-22-13-23(19-33)15-24(14-22)20-33/h3-6,16-17,21-24H,2,7-15,18-20H2,1H3,(H,37,39)(H,34,35,36)
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n/an/a 2n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50146995
PNG
(CHEMBL3764589)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(C)c3)c2cc1OCCOC
Show InChI InChI=1S/C32H40N4O5/c1-20-10-24(4-5-26(20)36-31(37)32-16-21-11-22(17-32)13-23(12-21)18-32)35-30-25-14-28(40-8-6-38-2)29(41-9-7-39-3)15-27(25)33-19-34-30/h4-5,10,14-15,19,21-23H,6-9,11-13,16-18H2,1-3H3,(H,36,37)(H,33,34,35)
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n/an/a 2.90n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50146997
PNG
(CHEMBL3765789)
Show SMILES COc1cc2ncnc(Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C33H41N5O4/c1-40-29-17-28-27(16-30(29)42-9-3-6-38-7-10-41-11-8-38)31(35-21-34-28)36-25-4-2-5-26(15-25)37-32(39)33-18-22-12-23(19-33)14-24(13-22)20-33/h2,4-5,15-17,21-24H,3,6-14,18-20H2,1H3,(H,37,39)(H,34,35,36)
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n/an/a 3.10n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50146996
PNG
(CHEMBL3764312)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3C)c2cc1OCCOC
Show InChI InChI=1S/C32H40N4O5/c1-20-10-24(35-31(37)32-16-21-11-22(17-32)13-23(12-21)18-32)4-5-26(20)36-30-25-14-28(40-8-6-38-2)29(41-9-7-39-3)15-27(25)33-19-34-30/h4-5,10,14-15,19,21-23H,6-9,11-13,16-18H2,1-3H3,(H,35,37)(H,33,34,36)
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n/an/a 4.5n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50147001
PNG
(CHEMBL3763405)
Show SMILES COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C33H40ClN5O4/c1-41-29-16-28-26(15-30(29)43-8-2-5-39-6-9-42-10-7-39)31(36-20-35-28)37-24-3-4-25(27(34)14-24)32(40)38-33-17-21-11-22(18-33)13-23(12-21)19-33/h3-4,14-16,20-23H,2,5-13,17-19H2,1H3,(H,38,40)(H,35,36,37)
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n/an/a 4.60n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50147000
PNG
(CHEMBL3765425)
Show SMILES COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(c3)C#N)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H40N6O4/c1-42-30-16-29-28(15-31(30)44-8-2-5-40-6-9-43-10-7-40)32(37-21-36-29)38-26-3-4-27(25(14-26)20-35)33(41)39-34-17-22-11-23(18-34)13-24(12-22)19-34/h3-4,14-16,21-24H,2,5-13,17-19H2,1H3,(H,39,41)(H,36,37,38)
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n/an/a 4.70n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50146993
PNG
(CHEMBL3763796)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(c3)C#N)c2cc1OCCOC
Show InChI InChI=1S/C32H37N5O5/c1-39-5-7-41-28-13-25-27(14-29(28)42-8-6-40-2)34-19-35-30(25)36-24-3-4-26(23(12-24)18-33)37-31(38)32-15-20-9-21(16-32)11-22(10-20)17-32/h3-4,12-14,19-22H,5-11,15-17H2,1-2H3,(H,37,38)(H,34,35,36)
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n/an/a 5n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50147002
PNG
(CHEMBL3763627)
Show SMILES COc1cc2ncnc(Nc3ccc(cc3)C(=O)NC34CC5CC(CC(C5)C3)C4)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C33H41N5O4/c1-40-29-17-28-27(16-30(29)42-10-2-7-38-8-11-41-12-9-38)31(35-21-34-28)36-26-5-3-25(4-6-26)32(39)37-33-18-22-13-23(19-33)15-24(14-22)20-33/h3-6,16-17,21-24H,2,7-15,18-20H2,1H3,(H,37,39)(H,34,35,36)
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n/an/a 5.40n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50147000
PNG
(CHEMBL3765425)
Show SMILES COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(c3)C#N)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H40N6O4/c1-42-30-16-29-28(15-31(30)44-8-2-5-40-6-9-43-10-7-40)32(37-21-36-29)38-26-3-4-27(25(14-26)20-35)33(41)39-34-17-22-11-23(18-34)13-24(12-22)19-34/h3-4,14-16,21-24H,2,5-13,17-19H2,1H3,(H,39,41)(H,36,37,38)
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n/an/a 5.70n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50146994
PNG
(CHEMBL3763757)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)c2cc1OCCOC
Show InChI InChI=1S/C32H40N4O6/c1-38-6-8-41-28-14-24-26(15-29(28)42-9-7-39-2)33-19-34-30(24)35-23-4-5-25(27(13-23)40-3)36-31(37)32-16-20-10-21(17-32)12-22(11-20)18-32/h4-5,13-15,19-22H,6-12,16-18H2,1-3H3,(H,36,37)(H,33,34,35)
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n/an/a 5.90n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50146999
PNG
(CHEMBL3765815)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(cc3)C(=O)NC34CC5CC(CC(C5)C3)C4)c2cc1OCCOC
Show InChI InChI=1S/C31H38N4O5/c1-37-7-9-39-27-14-25-26(15-28(27)40-10-8-38-2)32-19-33-29(25)34-24-5-3-23(4-6-24)30(36)35-31-16-20-11-21(17-31)13-22(12-20)18-31/h3-6,14-15,19-22H,7-13,16-18H2,1-2H3,(H,35,36)(H,32,33,34)
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n/an/a 6n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50147001
PNG
(CHEMBL3763405)
Show SMILES COc1cc2ncnc(Nc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C33H40ClN5O4/c1-41-29-16-28-26(15-30(29)43-8-2-5-39-6-9-42-10-7-39)31(36-20-35-28)37-24-3-4-25(27(34)14-24)32(40)38-33-17-21-11-22(18-33)13-23(12-21)19-33/h3-4,14-16,20-23H,2,5-13,17-19H2,1H3,(H,38,40)(H,35,36,37)
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n/an/a 6.40n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50146999
PNG
(CHEMBL3765815)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(cc3)C(=O)NC34CC5CC(CC(C5)C3)C4)c2cc1OCCOC
Show InChI InChI=1S/C31H38N4O5/c1-37-7-9-39-27-14-25-26(15-28(27)40-10-8-38-2)32-19-33-29(25)34-24-5-3-23(4-6-24)30(36)35-31-16-20-11-21(17-31)13-22(12-20)18-31/h3-6,14-15,19-22H,7-13,16-18H2,1-2H3,(H,35,36)(H,32,33,34)
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n/an/a 9.60n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50146993
PNG
(CHEMBL3763796)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(c3)C#N)c2cc1OCCOC
Show InChI InChI=1S/C32H37N5O5/c1-39-5-7-41-28-13-25-27(14-29(28)42-8-6-40-2)34-19-35-30(25)36-24-3-4-26(23(12-24)18-33)37-31(38)32-15-20-9-21(16-32)11-22(10-20)17-32/h3-4,12-14,19-22H,5-11,15-17H2,1-2H3,(H,37,38)(H,34,35,36)
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n/an/a 10n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50199885
PNG
(CHEMBL3975003)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C25H26N8O/c1-3-23(34)28-19-5-4-6-21(15-19)33-17-27-22-16-26-25(30-24(22)33)29-18-7-9-20(10-8-18)32-13-11-31(2)12-14-32/h3-10,15-17H,1,11-14H2,2H3,(H,28,34)(H,26,29,30)
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n/an/a 10n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo...


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50207564
PNG
(CHEMBL3895072)
Show SMILES CCOP(=O)(CCCOc1ccc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1)OCC
Show InChI InChI=1S/C26H31ClN5O5P/c1-4-24(33)29-20-9-7-10-21(17-20)30-25-23(27)18-28-26(32-25)31-19-11-13-22(14-12-19)35-15-8-16-38(34,36-5-2)37-6-3/h4,7,9-14,17-18H,1,5-6,8,15-16H2,2-3H3,(H,29,33)(H2,28,30,31,32)
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n/an/a 11n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells measured after 60 mins by AD...


Bioorg Med Chem 25: 765-772 (2017)


Article DOI: 10.1016/j.bmc.2016.11.054
BindingDB Entry DOI: 10.7270/Q27W6F5N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50146994
PNG
(CHEMBL3763757)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)c2cc1OCCOC
Show InChI InChI=1S/C32H40N4O6/c1-38-6-8-41-28-14-24-26(15-29(28)42-9-7-39-2)33-19-34-30(24)35-23-4-5-25(27(13-23)40-3)36-31(37)32-16-20-10-21(17-32)12-22(11-20)18-32/h4-5,13-15,19-22H,6-12,16-18H2,1-3H3,(H,36,37)(H,33,34,35)
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n/an/a 11n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50147004
PNG
(CHEMBL3765263)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C(=O)NC34CC5CC(CC(C5)C3)C4)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C33H41N5O4/c1-40-29-17-28-27(16-30(29)42-9-3-6-38-7-10-41-11-8-38)31(35-21-34-28)36-26-5-2-4-25(15-26)32(39)37-33-18-22-12-23(19-33)14-24(13-22)20-33/h2,4-5,15-17,21-24H,3,6-14,18-20H2,1H3,(H,37,39)(H,34,35,36)
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n/an/a 12n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50199877
PNG
(CHEMBL3982421)
Show SMILES CC1CN(CCN1S(C)(=O)=O)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C26H28N8O3S/c1-4-24(35)29-20-6-5-7-22(14-20)33-17-28-23-15-27-26(31-25(23)33)30-19-8-10-21(11-9-19)32-12-13-34(18(2)16-32)38(3,36)37/h4-11,14-15,17-18H,1,12-13,16H2,2-3H3,(H,29,35)(H,27,30,31)
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n/an/a 13n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo...


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50199875
PNG
(CHEMBL3975962)
Show SMILES C=CC(=O)Nc1cccc(c1)-n1cnc2cnc(Nc3ccc(cc3)N3CCOCC3)nc12
Show InChI InChI=1S/C24H23N7O2/c1-2-22(32)27-18-4-3-5-20(14-18)31-16-26-21-15-25-24(29-23(21)31)28-17-6-8-19(9-7-17)30-10-12-33-13-11-30/h2-9,14-16H,1,10-13H2,(H,27,32)(H,25,28,29)
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n/an/a 15n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo...


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50147003
PNG
(CHEMBL3763701)
Show SMILES COc1cc2ncnc(Nc3cc(ccc3C)C(=O)NC34CC5CC(CC(C5)C3)C4)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H43N5O4/c1-22-4-5-26(33(40)38-34-18-23-12-24(19-34)14-25(13-23)20-34)15-28(22)37-32-27-16-31(30(41-2)17-29(27)35-21-36-32)43-9-3-6-39-7-10-42-11-8-39/h4-5,15-17,21,23-25H,3,6-14,18-20H2,1-2H3,(H,38,40)(H,35,36,37)
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n/an/a 15n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50146998
PNG
(CHEMBL3764603)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCOC
Show InChI InChI=1S/C31H38N4O5/c1-37-6-8-39-27-14-25-26(15-28(27)40-9-7-38-2)32-19-33-29(25)34-23-4-3-5-24(13-23)35-30(36)31-16-20-10-21(17-31)12-22(11-20)18-31/h3-5,13-15,19-22H,6-12,16-18H2,1-2H3,(H,35,36)(H,32,33,34)
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n/an/a 15n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 16n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human EGFR assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50199874
PNG
(CHEMBL3919900)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C25H26N8O3S/c1-3-23(34)28-19-5-4-6-21(15-19)33-17-27-22-16-26-25(30-24(22)33)29-18-7-9-20(10-8-18)31-11-13-32(14-12-31)37(2,35)36/h3-10,15-17H,1,11-14H2,2H3,(H,28,34)(H,26,29,30)
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n/an/a 17n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo...


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50146996
PNG
(CHEMBL3764312)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3C)c2cc1OCCOC
Show InChI InChI=1S/C32H40N4O5/c1-20-10-24(35-31(37)32-16-21-11-22(17-32)13-23(12-21)18-32)4-5-26(20)36-30-25-14-28(40-8-6-38-2)29(41-9-7-39-3)15-27(25)33-19-34-30/h4-5,10,14-15,19,21-23H,6-9,11-13,16-18H2,1-3H3,(H,35,37)(H,33,34,36)
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n/an/a 17n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50207558
PNG
(CHEMBL3972321)
Show SMILES CCOP(=O)(CCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1)OCC
Show InChI InChI=1S/C26H31FN5O5P/c1-4-24(33)29-20-9-7-10-21(17-20)30-25-23(27)18-28-26(32-25)31-19-11-13-22(14-12-19)35-15-8-16-38(34,36-5-2)37-6-3/h4,7,9-14,17-18H,1,5-6,8,15-16H2,2-3H3,(H,29,33)(H2,28,30,31,32)
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n/an/a 22n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells measured after 60 mins by AD...


Bioorg Med Chem 25: 765-772 (2017)


Article DOI: 10.1016/j.bmc.2016.11.054
BindingDB Entry DOI: 10.7270/Q27W6F5N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50207566
PNG
(CHEMBL3895794)
Show SMILES CCOP(=O)(Cc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1)OCC
Show InChI InChI=1S/C24H27FN5O4P/c1-4-22(31)27-19-8-7-9-20(14-19)28-23-21(25)15-26-24(30-23)29-18-12-10-17(11-13-18)16-35(32,33-5-2)34-6-3/h4,7-15H,1,5-6,16H2,2-3H3,(H,27,31)(H2,26,28,29,30)
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n/an/a 32n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells measured after 60 mins by AD...


Bioorg Med Chem 25: 765-772 (2017)


Article DOI: 10.1016/j.bmc.2016.11.054
BindingDB Entry DOI: 10.7270/Q27W6F5N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50147003
PNG
(CHEMBL3763701)
Show SMILES COc1cc2ncnc(Nc3cc(ccc3C)C(=O)NC34CC5CC(CC(C5)C3)C4)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H43N5O4/c1-22-4-5-26(33(40)38-34-18-23-12-24(19-34)14-25(13-23)20-34)15-28(22)37-32-27-16-31(30(41-2)17-29(27)35-21-36-32)43-9-3-6-39-7-10-42-11-8-39/h4-5,15-17,21,23-25H,3,6-14,18-20H2,1-2H3,(H,38,40)(H,35,36,37)
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n/an/a 33n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50199884
PNG
(CHEMBL3953720)
Show SMILES CC1CN(CCN1C(C)=O)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C27H28N8O2/c1-4-25(37)30-21-6-5-7-23(14-21)35-17-29-24-15-28-27(32-26(24)35)31-20-8-10-22(11-9-20)33-12-13-34(19(3)36)18(2)16-33/h4-11,14-15,17-18H,1,12-13,16H2,2-3H3,(H,30,37)(H,28,31,32)
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n/an/a 61n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50146995
PNG
(CHEMBL3764589)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(C)c3)c2cc1OCCOC
Show InChI InChI=1S/C32H40N4O5/c1-20-10-24(4-5-26(20)36-31(37)32-16-21-11-22(17-32)13-23(12-21)18-32)35-30-25-14-28(40-8-6-38-2)29(41-9-7-39-3)15-27(25)33-19-34-30/h4-5,10,14-15,19,21-23H,6-9,11-13,16-18H2,1-3H3,(H,36,37)(H,33,34,35)
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n/an/a 66n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R/T790M double mutant assessed as reduction in autophosphorylation of cytoplasmic domain by Z'-Lyte assay


Eur J Med Chem 110: 195-203 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.045
BindingDB Entry DOI: 10.7270/Q25Q4XX6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50199885
PNG
(CHEMBL3975003)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C25H26N8O/c1-3-23(34)28-19-5-4-6-21(15-19)33-17-27-22-16-26-25(30-24(22)33)29-18-7-9-20(10-8-18)32-13-11-31(2)12-14-32/h3-10,15-17H,1,11-14H2,2H3,(H,28,34)(H,26,29,30)
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n/an/a 67n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50199881
PNG
(CHEMBL3962478)
Show SMILES COc1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C21H18N6O2/c1-3-19(28)24-15-5-4-6-16(11-15)27-13-23-18-12-22-21(26-20(18)27)25-14-7-9-17(29-2)10-8-14/h3-13H,1H2,2H3,(H,24,28)(H,22,25,26)
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n/an/a 67n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50199879
PNG
(CHEMBL3966494)
Show SMILES CCN1CCN(CC1)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C26H28N8O/c1-3-24(35)29-20-6-5-7-22(16-20)34-18-28-23-17-27-26(31-25(23)34)30-19-8-10-21(11-9-19)33-14-12-32(4-2)13-15-33/h3,5-11,16-18H,1,4,12-15H2,2H3,(H,29,35)(H,27,30,31)
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n/an/a 68n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50199874
PNG
(CHEMBL3919900)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc3ncn(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C25H26N8O3S/c1-3-23(34)28-19-5-4-6-21(15-19)33-17-27-22-16-26-25(30-24(22)33)29-18-7-9-20(10-8-18)31-11-13-32(14-12-31)37(2,35)36/h3-10,15-17H,1,11-14H2,2H3,(H,28,34)(H,26,29,30)
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n/an/a 70n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50199872
PNG
(CHEMBL3893465)
Show SMILES C=CC(=O)Nc1cccc(c1)-n1cnc2cnc(Nc3ccc(OCCCN4CCOCC4)cc3)nc12
Show InChI InChI=1S/C27H29N7O3/c1-2-25(35)30-21-5-3-6-22(17-21)34-19-29-24-18-28-27(32-26(24)34)31-20-7-9-23(10-8-20)37-14-4-11-33-12-15-36-16-13-33/h2-3,5-10,17-19H,1,4,11-16H2,(H,30,35)(H,28,31,32)
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n/an/a 73n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


ACS Med Chem Lett 7: 1050-1055 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00235
BindingDB Entry DOI: 10.7270/Q2CN75VH
More data for this
Ligand-Target Pair
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