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PubMed code 17574416

Compile data set for download or QSAR
Found 39 hits of Enzyme Inhibition Constant Data   
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
Aurora kinase A


(Homo sapiens (human))
BDBM50215757
PNG
(3-(2-(3-(4-(trifluoromethyl)-1H-imidazol-2-yl)-1H-...)
Show SMILES FC(F)(F)c1cnc([nH]1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C14H10F3N5/c15-14(16,17)11-8-19-13(21-11)12-10(7-20-22-12)4-3-9-2-1-5-18-6-9/h1-8H,(H,19,21)(H,20,22)
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PubMed
n/an/a 120n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215752
PNG
(6-(4-methylpiperazin-1-yl)-2-(4-(2-(pyridin-3-yl)v...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C22H23N7/c1-28-9-11-29(12-10-28)18-6-7-19-20(13-18)26-22(25-19)21-17(15-24-27-21)5-4-16-3-2-8-23-14-16/h2-8,13-15H,9-12H2,1H3,(H,24,27)(H,25,26)
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n/an/a 290n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50215749
PNG
(4-(2-(3-(4-(trifluoromethyl)-1H-imidazol-2-yl)-1H-...)
Show SMILES FC(F)(F)c1cnc([nH]1)-c1n[nH]cc1C=Cc1cncc2ccccc12
Show InChI InChI=1S/C18H12F3N5/c19-18(20,21)15-10-23-17(25-15)16-13(9-24-26-16)6-5-12-8-22-7-11-3-1-2-4-14(11)12/h1-10H,(H,23,25)(H,24,26)
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n/an/a 300n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50215746
PNG
(6-methoxy-2-(4-(2-(5-methoxypyridin-3-yl)vinyl)-1H...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cncc(OC)c1
Show InChI InChI=1S/C19H17N5O2/c1-25-14-5-6-16-17(8-14)23-19(22-16)18-13(10-21-24-18)4-3-12-7-15(26-2)11-20-9-12/h3-11H,1-2H3,(H,21,24)(H,22,23)
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n/an/a 400n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50215750
PNG
(6-methoxy-2-(4-(2-(pyridin-3-yl)vinyl)-1H-pyrazol-...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C18H15N5O/c1-24-14-6-7-15-16(9-14)22-18(21-15)17-13(11-20-23-17)5-4-12-3-2-8-19-10-12/h2-11H,1H3,(H,20,23)(H,21,22)
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n/an/a 510n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM50215754
PNG
(4-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-py...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cncc2ccccc12
Show InChI InChI=1S/C22H17N5O/c1-28-17-8-9-19-20(10-17)26-22(25-19)21-16(13-24-27-21)7-6-15-12-23-11-14-4-2-3-5-18(14)15/h2-13H,1H3,(H,24,27)(H,25,26)
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n/an/a 530n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50215756
PNG
(6-methoxy-2-(4-(2-(4-methylpyridin-3-yl)vinyl)-1H-...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cnccc1C
Show InChI InChI=1S/C19H17N5O/c1-12-7-8-20-10-13(12)3-4-14-11-21-24-18(14)19-22-16-6-5-15(25-2)9-17(16)23-19/h3-11H,1-2H3,(H,21,24)(H,22,23)
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n/an/a 550n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM50215753
PNG
(CHEMBL245967 | N-((5-(2-(3-(6-methoxy-1H-benzo[d]i...)
Show SMILES CCNCc1cncc(C=Cc2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
Show InChI InChI=1S/C21H22N6O/c1-3-22-11-15-8-14(10-23-12-15)4-5-16-13-24-27-20(16)21-25-18-7-6-17(28-2)9-19(18)26-21/h4-10,12-13,22H,3,11H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 590n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215754
PNG
(4-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-py...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cncc2ccccc12
Show InChI InChI=1S/C22H17N5O/c1-28-17-8-9-19-20(10-17)26-22(25-19)21-16(13-24-27-21)7-6-15-12-23-11-14-4-2-3-5-18(14)15/h2-13H,1H3,(H,24,27)(H,25,26)
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n/an/a 610n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215746
PNG
(6-methoxy-2-(4-(2-(5-methoxypyridin-3-yl)vinyl)-1H...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cncc(OC)c1
Show InChI InChI=1S/C19H17N5O2/c1-25-14-5-6-16-17(8-14)23-19(22-16)18-13(10-21-24-18)4-3-12-7-15(26-2)11-20-9-12/h3-11H,1-2H3,(H,21,24)(H,22,23)
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n/an/a 650n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215756
PNG
(6-methoxy-2-(4-(2-(4-methylpyridin-3-yl)vinyl)-1H-...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cnccc1C
Show InChI InChI=1S/C19H17N5O/c1-12-7-8-20-10-13(12)3-4-14-11-21-24-18(14)19-22-16-6-5-15(25-2)9-17(16)23-19/h3-11H,1-2H3,(H,21,24)(H,22,23)
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n/an/a 760n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215753
PNG
(CHEMBL245967 | N-((5-(2-(3-(6-methoxy-1H-benzo[d]i...)
Show SMILES CCNCc1cncc(C=Cc2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
Show InChI InChI=1S/C21H22N6O/c1-3-22-11-15-8-14(10-23-12-15)4-5-16-13-24-27-20(16)21-25-18-7-6-17(28-2)9-19(18)26-21/h4-10,12-13,22H,3,11H2,1-2H3,(H,24,27)(H,25,26)
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PubMed
n/an/a 820n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215750
PNG
(6-methoxy-2-(4-(2-(pyridin-3-yl)vinyl)-1H-pyrazol-...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C18H15N5O/c1-24-14-6-7-15-16(9-14)22-18(21-15)17-13(11-20-23-17)5-4-12-3-2-8-19-10-12/h2-11H,1H3,(H,20,23)(H,21,22)
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n/an/a 970n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215755
PNG
(CHEMBL397549 | methyl 5-(2-(3-(6-methoxy-1H-benzo[...)
Show SMILES COC(=O)c1cncc(C=Cc2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
Show InChI InChI=1S/C20H17N5O3/c1-27-15-5-6-16-17(8-15)24-19(23-16)18-13(11-22-25-18)4-3-12-7-14(10-21-9-12)20(26)28-2/h3-11H,1-2H3,(H,22,25)(H,23,24)
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n/an/a 1.28E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215745
PNG
(CHEMBL245966 | N-ethyl-5-(2-(3-(6-methoxy-1H-benzo...)
Show SMILES CCNC(=O)c1cncc(C=Cc2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
Show InChI InChI=1S/C21H20N6O2/c1-3-23-21(28)15-8-13(10-22-11-15)4-5-14-12-24-27-19(14)20-25-17-7-6-16(29-2)9-18(17)26-20/h4-12H,3H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)
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n/an/a 1.35E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215747
PNG
(5-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-py...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cncc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c1-26-15-4-5-16-17(7-15)24-19(23-16)18-14(11-22-25-18)3-2-12-6-13(8-20)10-21-9-12/h2-7,9-11H,1H3,(H,22,25)(H,23,24)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215753
PNG
(CHEMBL245967 | N-((5-(2-(3-(6-methoxy-1H-benzo[d]i...)
Show SMILES CCNCc1cncc(C=Cc2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
Show InChI InChI=1S/C21H22N6O/c1-3-22-11-15-8-14(10-23-12-15)4-5-16-13-24-27-20(16)21-25-18-7-6-17(28-2)9-19(18)26-21/h4-10,12-13,22H,3,11H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 3.03E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215749
PNG
(4-(2-(3-(4-(trifluoromethyl)-1H-imidazol-2-yl)-1H-...)
Show SMILES FC(F)(F)c1cnc([nH]1)-c1n[nH]cc1C=Cc1cncc2ccccc12
Show InChI InChI=1S/C18H12F3N5/c19-18(20,21)15-10-23-17(25-15)16-13(9-24-26-16)6-5-12-8-22-7-11-3-1-2-4-14(11)12/h1-10H,(H,23,25)(H,24,26)
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n/an/a 3.06E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50215747
PNG
(5-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-py...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cncc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c1-26-15-4-5-16-17(7-15)24-19(23-16)18-14(11-22-25-18)3-2-12-6-13(8-20)10-21-9-12/h2-7,9-11H,1H3,(H,22,25)(H,23,24)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215752
PNG
(6-(4-methylpiperazin-1-yl)-2-(4-(2-(pyridin-3-yl)v...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C22H23N7/c1-28-9-11-29(12-10-28)18-6-7-19-20(13-18)26-22(25-19)21-17(15-24-27-21)5-4-16-3-2-8-23-14-16/h2-8,13-15H,9-12H2,1H3,(H,24,27)(H,25,26)
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n/an/a 9.30E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50215752
PNG
(6-(4-methylpiperazin-1-yl)-2-(4-(2-(pyridin-3-yl)v...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C22H23N7/c1-28-9-11-29(12-10-28)18-6-7-19-20(13-18)26-22(25-19)21-17(15-24-27-21)5-4-16-3-2-8-23-14-16/h2-8,13-15H,9-12H2,1H3,(H,24,27)(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215750
PNG
(6-methoxy-2-(4-(2-(pyridin-3-yl)vinyl)-1H-pyrazol-...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C18H15N5O/c1-24-14-6-7-15-16(9-14)22-18(21-15)17-13(11-20-23-17)5-4-12-3-2-8-19-10-12/h2-11H,1H3,(H,20,23)(H,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215748
PNG
(CHEMBL245376 | N-((5-(2-(3-(4-(trifluoromethyl)-1H...)
Show SMILES CCNCc1cncc(C=Cc2c[nH]nc2-c2ncc([nH]2)C(F)(F)F)c1
Show InChI InChI=1S/C17H17F3N6/c1-2-21-7-12-5-11(6-22-8-12)3-4-13-9-24-26-15(13)16-23-10-14(25-16)17(18,19)20/h3-6,8-10,21H,2,7H2,1H3,(H,23,25)(H,24,26)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215751
PNG
(2-(4-(2-(pyridin-3-yl)vinyl)-1H-pyrazol-3-yl)-1H-i...)
Show SMILES N#Cc1cnc([nH]1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C14H10N6/c15-6-12-9-17-14(19-12)13-11(8-18-20-13)4-3-10-2-1-5-16-7-10/h1-5,7-9H,(H,17,19)(H,18,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215756
PNG
(6-methoxy-2-(4-(2-(4-methylpyridin-3-yl)vinyl)-1H-...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cnccc1C
Show InChI InChI=1S/C19H17N5O/c1-12-7-8-20-10-13(12)3-4-14-11-21-24-18(14)19-22-16-6-5-15(25-2)9-17(16)23-19/h3-11H,1-2H3,(H,21,24)(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50215748
PNG
(CHEMBL245376 | N-((5-(2-(3-(4-(trifluoromethyl)-1H...)
Show SMILES CCNCc1cncc(C=Cc2c[nH]nc2-c2ncc([nH]2)C(F)(F)F)c1
Show InChI InChI=1S/C17H17F3N6/c1-2-21-7-12-5-11(6-22-8-12)3-4-13-9-24-26-15(13)16-23-10-14(25-16)17(18,19)20/h3-6,8-10,21H,2,7H2,1H3,(H,23,25)(H,24,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50215751
PNG
(2-(4-(2-(pyridin-3-yl)vinyl)-1H-pyrazol-3-yl)-1H-i...)
Show SMILES N#Cc1cnc([nH]1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C14H10N6/c15-6-12-9-17-14(19-12)13-11(8-18-20-13)4-3-10-2-1-5-16-7-10/h1-5,7-9H,(H,17,19)(H,18,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215746
PNG
(6-methoxy-2-(4-(2-(5-methoxypyridin-3-yl)vinyl)-1H...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cncc(OC)c1
Show InChI InChI=1S/C19H17N5O2/c1-25-14-5-6-16-17(8-14)23-19(22-16)18-13(10-21-24-18)4-3-12-7-15(26-2)11-20-9-12/h3-11H,1-2H3,(H,21,24)(H,22,23)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50215757
PNG
(3-(2-(3-(4-(trifluoromethyl)-1H-imidazol-2-yl)-1H-...)
Show SMILES FC(F)(F)c1cnc([nH]1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C14H10F3N5/c15-14(16,17)11-8-19-13(21-11)12-10(7-20-22-12)4-3-9-2-1-5-18-6-9/h1-8H,(H,19,21)(H,20,22)
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n/an/a 2.90E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215749
PNG
(4-(2-(3-(4-(trifluoromethyl)-1H-imidazol-2-yl)-1H-...)
Show SMILES FC(F)(F)c1cnc([nH]1)-c1n[nH]cc1C=Cc1cncc2ccccc12
Show InChI InChI=1S/C18H12F3N5/c19-18(20,21)15-10-23-17(25-15)16-13(9-24-26-16)6-5-12-8-22-7-11-3-1-2-4-14(11)12/h1-10H,(H,23,25)(H,24,26)
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n/an/a 3.27E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215745
PNG
(CHEMBL245966 | N-ethyl-5-(2-(3-(6-methoxy-1H-benzo...)
Show SMILES CCNC(=O)c1cncc(C=Cc2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
Show InChI InChI=1S/C21H20N6O2/c1-3-23-21(28)15-8-13(10-22-11-15)4-5-14-12-24-27-19(14)20-25-17-7-6-16(29-2)9-18(17)26-20/h4-12H,3H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)
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n/an/a 3.70E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215755
PNG
(CHEMBL397549 | methyl 5-(2-(3-(6-methoxy-1H-benzo[...)
Show SMILES COC(=O)c1cncc(C=Cc2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
Show InChI InChI=1S/C20H17N5O3/c1-27-15-5-6-16-17(8-15)24-19(23-16)18-13(11-22-25-18)4-3-12-7-14(10-21-9-12)20(26)28-2/h3-11H,1-2H3,(H,22,25)(H,23,24)
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Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215747
PNG
(5-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-py...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cncc(c1)C#N
Show InChI InChI=1S/C19H14N6O/c1-26-15-4-5-16-17(7-15)24-19(23-16)18-14(11-22-25-18)3-2-12-6-13(8-20)10-21-9-12/h2-7,9-11H,1H3,(H,22,25)(H,23,24)
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Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215754
PNG
(4-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-py...)
Show SMILES COc1ccc2nc([nH]c2c1)-c1n[nH]cc1C=Cc1cncc2ccccc12
Show InChI InChI=1S/C22H17N5O/c1-28-17-8-9-19-20(10-17)26-22(25-19)21-16(13-24-27-21)7-6-15-12-23-11-14-4-2-3-5-18(14)15/h2-13H,1H3,(H,24,27)(H,25,26)
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Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215748
PNG
(CHEMBL245376 | N-((5-(2-(3-(4-(trifluoromethyl)-1H...)
Show SMILES CCNCc1cncc(C=Cc2c[nH]nc2-c2ncc([nH]2)C(F)(F)F)c1
Show InChI InChI=1S/C17H17F3N6/c1-2-21-7-12-5-11(6-22-8-12)3-4-13-9-24-26-15(13)16-23-10-14(25-16)17(18,19)20/h3-6,8-10,21H,2,7H2,1H3,(H,23,25)(H,24,26)
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Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50215745
PNG
(CHEMBL245966 | N-ethyl-5-(2-(3-(6-methoxy-1H-benzo...)
Show SMILES CCNC(=O)c1cncc(C=Cc2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
Show InChI InChI=1S/C21H20N6O2/c1-3-23-21(28)15-8-13(10-22-11-15)4-5-14-12-24-27-19(14)20-25-17-7-6-16(29-2)9-18(17)26-20/h4-12H,3H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)
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Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50215755
PNG
(CHEMBL397549 | methyl 5-(2-(3-(6-methoxy-1H-benzo[...)
Show SMILES COC(=O)c1cncc(C=Cc2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
Show InChI InChI=1S/C20H17N5O3/c1-27-15-5-6-16-17(8-15)24-19(23-16)18-13(11-22-25-18)4-3-12-7-14(10-21-9-12)20(26)28-2/h3-11H,1-2H3,(H,22,25)(H,23,24)
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Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215757
PNG
(3-(2-(3-(4-(trifluoromethyl)-1H-imidazol-2-yl)-1H-...)
Show SMILES FC(F)(F)c1cnc([nH]1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C14H10F3N5/c15-14(16,17)11-8-19-13(21-11)12-10(7-20-22-12)4-3-9-2-1-5-18-6-9/h1-8H,(H,19,21)(H,20,22)
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50215751
PNG
(2-(4-(2-(pyridin-3-yl)vinyl)-1H-pyrazol-3-yl)-1H-i...)
Show SMILES N#Cc1cnc([nH]1)-c1n[nH]cc1C=Cc1cccnc1
Show InChI InChI=1S/C14H10N6/c15-6-12-9-17-14(19-12)13-11(8-18-20-13)4-3-10-2-1-5-16-7-10/h1-5,7-9H,(H,17,19)(H,18,20)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of HER2


Bioorg Med Chem Lett 17: 4557-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.092
BindingDB Entry DOI: 10.7270/Q2DB81JD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%