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Compile Data Set for Download or QSAR

Found 192 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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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))
BDBM50228785
PNG
(CHEMBL4060363)
Show SMILES Clc1cnc(Nc2ccc(OCC(=O)OCC3CCCO3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1/C26H26ClN5O5/c1-2-23(33)29-18-5-3-6-19(13-18)30-25-22(27)14-28-26(32-25)31-17-8-10-20(11-9-17)36-16-24(34)37-15-21-7-4-12-35-21/h2-3,5-6,8-11,13-14,21H,1,4,7,12,15-16H2,(H,29,33)(H2,28,30,31,32)
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n/an/a 0.230n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) pe...


Eur J Med Chem 126: 444-455 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.047
BindingDB Entry DOI: 10.7270/Q23N25M0
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 0.300n/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
3D
3D Structure (crystal)
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 0.340n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) pe...


Eur J Med Chem 126: 444-455 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.047
BindingDB Entry DOI: 10.7270/Q23N25M0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 0.340n/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 after 60 mins by ADP-Glo kin...


Eur J Med Chem 135: 60-69 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 0.340n/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
3D
3D Structure (crystal)
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))
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 0.400n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His-tagged BTK expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) peptide a...


Bioorg Med Chem 26: 4179-4186 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50267337
PNG
(CHEMBL4071567)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C26H22ClN5O5S/c1-3-24(33)29-19-5-4-6-21(15-19)37-25-23(27)16-28-26(31-25)30-17-7-9-18(10-8-17)32-38(34,35)22-13-11-20(36-2)12-14-22/h3-16,32H,1H2,2H3,(H,29,33)(H,28,30,31)
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n/an/a 0.420n/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 after 60 mins by ADP-Glo kin...


Eur J Med Chem 135: 60-69 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


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



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Eur J Med Chem 142: 493-505 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1/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))
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))
BDBM50468266
PNG
(CHEMBL4288694)
Show SMILES COCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=C)C=C)c3)n2)cc1
Show InChI InChI=1S/C22H22FN5O2/c1-4-15(2)25-17-6-5-7-18(12-17)26-21-20(23)13-24-22(28-21)27-16-8-10-19(11-9-16)30-14-29-3/h4-13,25H,1-2,14H2,3H3,(H2,24,26,27,28)
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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 BTK (unknown origin)


Eur J Med Chem 142: 493-505 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50468267
PNG
(CHEMBL4280795)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCN(C1)C(=O)\C=C\Cl
Show InChI InChI=1S/C25H23ClN6O2/c26-13-12-21(33)31-14-4-5-18(15-31)32-25-22(24(27)28-16-29-25)23(30-32)17-8-10-20(11-9-17)34-19-6-2-1-3-7-19/h1-3,6-13,16,18H,4-5,14-15H2,(H2,27,28,29)/b13-12+
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n/an/a 0.520n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Eur J Med Chem 142: 493-505 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM97673
PNG
(US8476284, 41 | US8497277, 6)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCN(C1)S(=O)(=O)C=C
Show InChI InChI=1/C24H24N6O3S/c1-2-34(31,32)29-14-6-7-18(15-29)30-24-21(23(25)26-16-27-24)22(28-30)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,(H2,25,26,27)
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n/an/a 0.580n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Eur J Med Chem 142: 493-505 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | SPEBRUTINIB | Spebrutinib | US9...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
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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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468239
PNG
(CHEMBL4284071)
Show SMILES Clc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C24H25ClN6O2/c1-2-22(32)27-19-4-3-5-20(14-19)28-23-21(25)15-26-24(30-23)29-18-8-6-17(7-9-18)16-31-10-12-33-13-11-31/h2-9,14-15H,1,10-13,16H2,(H,27,32)(H2,26,28,29,30)
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n/an/a 0.710n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect c...


Eur J Med Chem 133: 329-339 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM97674
PNG
(US8476284, 42 | US8497277, 8 | US9133201, 8)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCN(C1)C(=O)C#C
Show InChI InChI=1/C25H22N6O2/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/h1,3-5,8-13,16,18H,6-7,14-15H2,(H2,26,27,28)
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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 BTK (unknown origin)


Eur J Med Chem 142: 493-505 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | SPEBRUTINIB | Spebrutinib | US9...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
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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))
BDBM50161162
PNG
(AVL-292 | CC-292 | SPEBRUTINIB | Spebrutinib | US9...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
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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 N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) pe...


Eur J Med Chem 126: 444-455 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.047
BindingDB Entry DOI: 10.7270/Q23N25M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | SPEBRUTINIB | Spebrutinib | US9...)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
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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 after 60 mins by ADP-Glo kin...


Eur J Med Chem 135: 60-69 (2017)

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=1/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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50267347
PNG
(CHEMBL4070521)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C26H23FN6O4S/c1-3-24(34)29-19-5-4-6-20(15-19)30-25-23(27)16-28-26(32-25)31-17-7-9-18(10-8-17)33-38(35,36)22-13-11-21(37-2)12-14-22/h3-16,33H,1H2,2H3,(H,29,34)(H2,28,30,31,32)
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n/an/a 0.920n/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 after 60 mins by ADP-Glo kin...


Eur J Med Chem 135: 60-69 (2017)

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))
BDBM50267336
PNG
(CHEMBL4092347)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)cc1C
Show InChI InChI=1S/C27H24ClN5O4S/c1-4-25(34)30-19-6-5-7-21(15-19)37-26-23(28)16-29-27(32-26)31-20-10-13-24(18(3)14-20)33-38(35,36)22-11-8-17(2)9-12-22/h4-16,33H,1H2,2-3H3,(H,30,34)(H,29,31,32)
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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 human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kin...


Eur J Med Chem 135: 60-69 (2017)

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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50267331
PNG
(CHEMBL4065460)
Show SMILES COc1cc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C26H22ClFN6O4S/c1-3-24(35)30-17-5-4-6-18(13-17)31-25-21(27)15-29-26(33-25)32-19-9-12-22(23(14-19)38-2)34-39(36,37)20-10-7-16(28)8-11-20/h3-15,34H,1H2,2H3,(H,30,35)(H2,29,31,32,33)
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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 after 60 mins by ADP-Glo kin...


Eur J Med Chem 135: 60-69 (2017)

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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50228779
PNG
(CHEMBL4074951)
Show SMILES COCCN(CCOC)C(=O)COc1ccc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C27H31ClN6O5/c1-4-24(35)30-20-6-5-7-21(16-20)31-26-23(28)17-29-27(33-26)32-19-8-10-22(11-9-19)39-18-25(36)34(12-14-37-2)13-15-38-3/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,30,35)(H2,29,31,32,33)
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n/an/a 2.80n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) pe...


Eur J Med Chem 126: 444-455 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.047
BindingDB Entry DOI: 10.7270/Q23N25M0
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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50452090
PNG
(CHEMBL4218201)
Show SMILES CCOP(=O)(Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)cc1)OCC
Show InChI InChI=1S/C23H27ClN5O4P/c1-4-32-34(31,33-5-2)15-16-10-12-17(13-11-16)27-23-26-14-19(24)21(29-23)28-20-9-7-6-8-18(20)22(30)25-3/h6-14H,4-5,15H2,1-3H3,(H,25,30)(H2,26,27,28,29)
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n/an/a 4.30n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged FAK cytoplasmic domain (393 to 698 residues) expressed in baculovirus infected sf9 cells assess...


Bioorg Med Chem 25: 6313-6321 (2017)

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))
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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50452088
PNG
(CHEMBL4216755)
Show SMILES CCOP(=O)(CCCOc1ccc(Nc2ncc(c(Nc3ccccc3C(=O)NC)n2)[N+]([O-])=O)cc1)N1CCOCC1
Show InChI InChI=1S/C27H34N7O7P/c1-3-41-42(38,33-13-16-39-17-14-33)18-6-15-40-21-11-9-20(10-12-21)30-27-29-19-24(34(36)37)25(32-27)31-23-8-5-4-7-22(23)26(35)28-2/h4-5,7-12,19H,3,6,13-18H2,1-2H3,(H,28,35)(H2,29,30,31,32)
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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 recombinant human N-terminal His-tagged FAK cytoplasmic domain (393 to 698 residues) expressed in baculovirus infected sf9 cells assess...


Bioorg Med Chem 25: 6313-6321 (2017)

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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50228561
PNG
(CHEMBL4100369)
Show SMILES COCCN(CCOC)c1ccc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C25H29ClN6O3/c1-4-23(33)28-19-6-5-7-20(16-19)29-24-22(26)17-27-25(31-24)30-18-8-10-21(11-9-18)32(12-14-34-2)13-15-35-3/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,33)(H2,27,29,30,31)
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n/an/a 4.90n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) pe...


Eur J Med Chem 126: 444-455 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.047
BindingDB Entry DOI: 10.7270/Q23N25M0
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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50452091
PNG
(CHEMBL4207007)
Show SMILES CCOP(=O)(Cc1ccc(Nc2ncc(c(Nc3ccccc3C(=O)NC)n2)[N+]([O-])=O)cc1)OCC
Show InChI InChI=1S/C23H27N6O6P/c1-4-34-36(33,35-5-2)15-16-10-12-17(13-11-16)26-23-25-14-20(29(31)32)21(28-23)27-19-9-7-6-8-18(19)22(30)24-3/h6-14H,4-5,15H2,1-3H3,(H,24,30)(H2,25,26,27,28)
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n/an/a 5n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged FAK cytoplasmic domain (393 to 698 residues) expressed in baculovirus infected sf9 cells assess...


Bioorg Med Chem 25: 6313-6321 (2017)

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 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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50452087
PNG
(CHEMBL4211226)
Show SMILES CCOP(=O)(Cc1ccc(Nc2ncc(c(Nc3ccccc3C(=O)NC)n2)[N+]([O-])=O)cc1)N1CCOCC1
Show InChI InChI=1S/C25H30N7O6P/c1-3-38-39(36,31-12-14-37-15-13-31)17-18-8-10-19(11-9-18)28-25-27-16-22(32(34)35)23(30-25)29-21-7-5-4-6-20(21)24(33)26-2/h4-11,16H,3,12-15,17H2,1-2H3,(H,26,33)(H2,27,28,29,30)
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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 N-terminal His-tagged FAK cytoplasmic domain (393 to 698 residues) expressed in baculovirus infected sf9 cells assess...


Bioorg Med Chem 25: 6313-6321 (2017)

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 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))
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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50452086
PNG
(CHEMBL4218975)
Show SMILES CCOP(=O)(CCCOc1ccc(Nc2ncc(c(Nc3ccccc3C(=O)NC)n2)[N+]([O-])=O)cc1)OCC
Show InChI InChI=1S/C25H31N6O7P/c1-4-37-39(35,38-5-2)16-8-15-36-19-13-11-18(12-14-19)28-25-27-17-22(31(33)34)23(30-25)29-21-10-7-6-9-20(21)24(32)26-3/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3,(H,26,32)(H2,27,28,29,30)
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n/an/a 6.20n/an/an/an/an/an/a



Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged FAK cytoplasmic domain (393 to 698 residues) expressed in baculovirus infected sf9 cells assess...


Bioorg Med Chem 25: 6313-6321 (2017)

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
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