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Compile Data Set for Download or QSAR

Found 59 hits with Last Name = 'didonato' and Initial = 'm'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 2.30n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 12n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HER4 (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 14n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HER4 (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 24n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 29n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Blk (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 48n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 50n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Blk (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 62n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Bmx (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196094
PNG
(CHEMBL3960167)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(C)c2)nc2cccc(C)c12 |r|
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n/an/a 68n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196093
PNG
(CHEMBL3939913)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(c2)C(F)(F)F)nc2cccc(C)c12 |r|
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n/an/a 72n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | OSIMERTINIB | Osimertinib | US10085983,...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 74n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50160870
PNG
(CHEMBL3787344)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(C)c2)nc2cccc(Cl)c12 |r|
Show InChI InChI=1/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/s2
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n/an/a 161n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 185n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Btk (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196095
PNG
(CHEMBL3972316)
Show SMILES Cc1cccc2nc(NC(=O)c3cccc(c3)C(F)(F)F)n([C@@H]3CCCCN(C3)C(=O)C=C)c12 |r|
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n/an/a 250n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM149404
PNG
(AVL-301 | CHEMBL3545308 | CNX-419 | CO-1686 | Roci...)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
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n/an/a 262n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 303n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Bmx (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 324n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type Bmx (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196096
PNG
(CHEMBL3951434)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cccc(C)c12 |r|
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n/an/a 351n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 586n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Bmx (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 1.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Bmx (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 2.00E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 3.14E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50196095
PNG
(CHEMBL3972316)
Show SMILES Cc1cccc2nc(NC(=O)c3cccc(c3)C(F)(F)F)n([C@@H]3CCCCN(C3)C(=O)C=C)c12 |r|
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n/an/a 3.40E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50196095
PNG
(CHEMBL3972316)
Show SMILES Cc1cccc2nc(NC(=O)c3cccc(c3)C(F)(F)F)n([C@@H]3CCCCN(C3)C(=O)C=C)c12 |r|
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n/an/a 3.50E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 3.88E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196101
PNG
(CHEMBL3901943)
Show SMILES Cc1ccc2n(C3CCCCN(C3)C(=O)C=C)c(NC(=O)c3cccc(c3)C(F)(F)F)nc2c1
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n/an/a 4.33E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196237
PNG
(CHEMBL3937373)
Show SMILES Cc1cccc2nc(NC(=O)c3cccc(c3)C(F)(F)F)n([C@H]3CC[C@H](O)CC3)c12 |r,wU:22.22,wD:25.26,(26.54,-21.82,;26.54,-20.28,;25.2,-19.51,;25.2,-17.97,;26.53,-17.2,;27.87,-17.96,;29.34,-17.48,;30.26,-18.73,;31.8,-18.73,;32.57,-17.4,;31.79,-16.07,;34.1,-17.4,;34.87,-16.07,;36.4,-16.06,;37.18,-17.4,;36.41,-18.74,;34.87,-18.74,;37.18,-20.07,;36.41,-21.4,;38.72,-20.07,;37.94,-21.4,;29.34,-19.99,;29.83,-21.46,;31.33,-21.77,;31.8,-23.24,;30.77,-24.39,;31.24,-25.85,;29.26,-24.06,;28.79,-22.6,;27.87,-19.51,)|
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n/an/a 5.27E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6x-HIS-tagged wild type human recombinant EGFR (696 to 1022 residues) expressed in Sf9 cells pre-incubated for 90 mins follo...


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 5.47E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Blk (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 5.65E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Itk (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 5.83E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Btk (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50196093
PNG
(CHEMBL3939913)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(c2)C(F)(F)F)nc2cccc(C)c12 |r|
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n/an/a 6.10E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50160870
PNG
(CHEMBL3787344)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(C)c2)nc2cccc(Cl)c12 |r|
Show InChI InChI=1/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/s2
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n/an/a 7.00E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 11


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Lkb1 (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196100
PNG
(CHEMBL3953921)
Show SMILES Cc1ccc2n(C3CCCN(C3)C(=O)C=C)c(NC(=O)c3cccc(c3)C(F)(F)F)nc2c1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Blk (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196102
PNG
(CHEMBL3953221)
Show SMILES Cc1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)C=C)c(NC(=O)c3cccc(c3)C(F)(F)F)nc2c1 |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type human EGFR phosphorylation expressed in mouse NIH/3T3 cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196103
PNG
(CHEMBL3959632)
Show SMILES Cc1ccc2n(c(NC(=O)c3cccc(c3)C(F)(F)F)nc2c1)-c1cccc(NC(=O)C=C)c1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196099
PNG
(CHEMBL3961202)
Show SMILES CN(C(=O)C=C)c1cccc(c1)-n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(C)ccc12
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196098
PNG
(CHEMBL3973973)
Show SMILES Cc1ccc2n([C@@H]3CCC[C@H](C3)NC(=O)C=C)c(NC(=O)c3cccc(c3)C(F)(F)F)nc2c1 |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type human EGFR phosphorylation expressed in mouse NIH/3T3 cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196097
PNG
(CHEMBL3966111)
Show SMILES Cc1ccc2n(CCCNC(=O)C=C)c(NC(=O)c3cccc(c3)C(F)(F)F)nc2c1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 11


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Lkb1 (unknown origin)


Bioorg Med Chem Lett 18: 5916-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.062
BindingDB Entry DOI: 10.7270/Q2M0457X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50196144
PNG
(CHEMBL3946259)
Show SMILES Cc1ccc2n([C@H]3CC[C@H](O)CC3)c(NC(=O)c3cccc(c3)C(F)(F)F)nc2c1 |r,wU:6.5,wD:9.9,(4.39,-32.64,;5.72,-33.41,;5.72,-34.95,;7.05,-35.72,;8.39,-34.95,;9.86,-35.43,;10.35,-36.89,;11.85,-37.21,;12.32,-38.68,;11.29,-39.83,;11.76,-41.29,;9.78,-39.5,;9.31,-38.04,;10.77,-34.17,;12.31,-34.17,;13.08,-32.84,;12.31,-31.51,;14.62,-32.84,;15.38,-31.51,;16.92,-31.5,;17.7,-32.84,;16.93,-34.18,;15.39,-34.18,;17.7,-35.51,;16.93,-36.84,;19.24,-35.51,;18.46,-36.84,;9.86,-32.92,;8.39,-33.4,;7.05,-32.63,)|
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n/an/a>1.18E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6x-HIS-tagged wild type human recombinant EGFR (696 to 1022 residues) expressed in Sf9 cells pre-incubated for 90 mins follo...


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50196096
PNG
(CHEMBL3951434)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cccc(C)c12 |r|
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n/an/a 1.67E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50196096
PNG
(CHEMBL3951434)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cccc(C)c12 |r|
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n/an/a 1.76E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50196096
PNG
(CHEMBL3951434)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cccc(C)c12 |r|
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n/an/a 2.22E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50160870
PNG
(CHEMBL3787344)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(C)c2)nc2cccc(Cl)c12 |r|
Show InChI InChI=1/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/s2
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n/an/a>2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50160870
PNG
(CHEMBL3787344)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(C)c2)nc2cccc(Cl)c12 |r|
Show InChI InChI=1/C26H31ClN6O2/c1-18-16-19(12-13-28-18)25(35)30-26-29-22-10-6-9-21(27)24(22)33(26)20-8-4-5-15-32(17-20)23(34)11-7-14-31(2)3/h6-7,9-13,16,20H,4-5,8,14-15,17H2,1-3H3,(H,29,30,35)/b11-7+/t20-/s2
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n/an/a>2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50196094
PNG
(CHEMBL3960167)
Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(C)c2)nc2cccc(C)c12 |r|
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n/an/a>2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50196095
PNG
(CHEMBL3972316)
Show SMILES Cc1cccc2nc(NC(=O)c3cccc(c3)C(F)(F)F)n([C@@H]3CCCCN(C3)C(=O)C=C)c12 |r|
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n/an/a>2.50E+4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 59: 6671-89 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01985
BindingDB Entry DOI: 10.7270/Q2RF5X00
More data for this
Ligand-Target Pair
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