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11 molecules are shown

Wt: 429.4
BDBM31838
Wt: 431.4
BDBM31841
Wt: 433.4
BDBM31843
Wt: 308.3
BDBM31849
Purchase
Wt: 310.3
BDBM31867
Wt: 429.4
BDBM31878
Wt: 330.3
BDBM92809
Wt: 353.8
BDBM92832
Wt: 413.3
BDBM50200392
Purchase
Wt: 413.3
BDBM50200393
Wt: 413.3
BDBM50200394
Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 31838,31841,31843,31849,31867,31878,92809,92832,50200392,50200393,50200394   
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
Aurora kinase A


(Homo sapiens (human))
BDBM31838
PNG
(2,4-Bisanilinopyrimidine, 45)
Show SMILES Cc1ccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(O)cc4)ncc3F)cc2)cc1
Show InChI InChI=1S/C24H20FN5O2/c1-15-2-6-18(7-3-15)28-23(32)16-4-8-17(9-5-16)27-22-21(25)14-26-24(30-22)29-19-10-12-20(31)13-11-19/h2-14,31H,1H3,(H,28,32)(H2,26,27,29,30)
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n/an/a 180n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 52: 3300-7 (2009)


Article DOI: 10.1021/jm9000314
BindingDB Entry DOI: 10.7270/Q2M90706
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Receptor tyrosine-protein kinase erbB-4 (HER4)


(Homo sapiens (Human))
BDBM50200394
PNG
(CHEMBL387187 | Cyclopropanecarboxylic acid (3-(6-(...)
Show SMILES FC(F)(F)c1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
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n/an/a 7.64E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of erbB4/Her4


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM31843
PNG
(2,4-Bisanilinopyrimidine, 50)
Show SMILES Oc1ccc(Nc2ncc(F)c(Nc3ccc(cc3)C(=O)Nc3cccc(F)c3)n2)cc1
Show InChI InChI=1S/C23H17F2N5O2/c24-15-2-1-3-18(12-15)28-22(32)14-4-6-16(7-5-14)27-21-20(25)13-26-23(30-21)29-17-8-10-19(31)11-9-17/h1-13,31H,(H,28,32)(H2,26,27,29,30)
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n/an/a 59n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 52: 3300-7 (2009)


Article DOI: 10.1021/jm9000314
BindingDB Entry DOI: 10.7270/Q2M90706
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM31849
PNG
(2,4-Bisanilinopyrimidine, 11)
Show SMILES Cc1cccc(Nc2ncc(F)c(Nc3cccc(C)c3)n2)c1
Show InChI InChI=1S/C18H17FN4/c1-12-5-3-7-14(9-12)21-17-16(19)11-20-18(23-17)22-15-8-4-6-13(2)10-15/h3-11H,1-2H3,(H2,20,21,22,23)
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n/an/a 680n/an/an/an/an/an/a



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 52: 3300-7 (2009)


Article DOI: 10.1021/jm9000314
BindingDB Entry DOI: 10.7270/Q2M90706
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM31867
PNG
(2,4-Bisanilinopyrimidine, 33)
Show SMILES Cc1cccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)c1
Show InChI InChI=1S/C17H15FN4O/c1-11-3-2-4-13(9-11)20-16-15(18)10-19-17(22-16)21-12-5-7-14(23)8-6-12/h2-10,23H,1H3,(H2,19,20,21,22)
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n/an/a 180n/an/an/an/an/an/a



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 52: 3300-7 (2009)


Article DOI: 10.1021/jm9000314
BindingDB Entry DOI: 10.7270/Q2M90706
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM31878
PNG
(2,4-Bisanilinopyrimidine, 44)
Show SMILES Cc1cccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(O)cc4)ncc3F)cc2)c1
Show InChI InChI=1S/C24H20FN5O2/c1-15-3-2-4-19(13-15)28-23(32)16-5-7-17(8-6-16)27-22-21(25)14-26-24(30-22)29-18-9-11-20(31)12-10-18/h2-14,31H,1H3,(H,28,32)(H2,26,27,29,30)
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n/an/a 50n/an/an/an/an/an/a



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 52: 3300-7 (2009)


Article DOI: 10.1021/jm9000314
BindingDB Entry DOI: 10.7270/Q2M90706
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM92809
PNG
(Bisanilinopyrimidine, 6b | US9249124, 25)
Show SMILES FC(F)(F)c1ccccc1Nc1ccnc(Nc2ccccc2)n1
Show InChI InChI=1S/C17H13F3N4/c18-17(19,20)13-8-4-5-9-14(13)23-15-10-11-21-16(24-15)22-12-6-2-1-3-7-12/h1-11H,(H2,21,22,23,24)
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n/an/a 1.77E+3n/an/an/an/an/an/a



Moffitt Cancer Center



Assay Description
In vitro enzyme activity assay using Aurora Kinase A.


J Med Chem 55: 7392-416 (2012)


Article DOI: 10.1021/jm300334d
BindingDB Entry DOI: 10.7270/Q2V986NH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase B


(Homo sapiens (Human))
BDBM92832
PNG
(Bisanilinopyrimidine, 9e)
Show SMILES CC(=O)Nc1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
Show InChI InChI=1S/C18H16ClN5O/c1-12(25)21-13-5-4-6-14(11-13)22-18-20-10-9-17(24-18)23-16-8-3-2-7-15(16)19/h2-11H,1H3,(H,21,25)(H2,20,22,23,24)
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n/an/a 174n/an/an/an/an/an/a



Moffitt Cancer Center



Assay Description
In vitro enzyme activity assay using Aurora Kinase A.


J Med Chem 55: 7392-416 (2012)


Article DOI: 10.1021/jm300334d
BindingDB Entry DOI: 10.7270/Q2V986NH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM92832
PNG
(Bisanilinopyrimidine, 9e)
Show SMILES CC(=O)Nc1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
Show InChI InChI=1S/C18H16ClN5O/c1-12(25)21-13-5-4-6-14(11-13)22-18-20-10-9-17(24-18)23-16-8-3-2-7-15(16)19/h2-11H,1H3,(H,21,25)(H2,20,22,23,24)
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n/an/a 71.2n/an/an/an/an/an/a



Moffitt Cancer Center



Assay Description
In vitro enzyme activity assay using Aurora Kinase A.


J Med Chem 55: 7392-416 (2012)


Article DOI: 10.1021/jm300334d
BindingDB Entry DOI: 10.7270/Q2V986NH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM92809
PNG
(Bisanilinopyrimidine, 6b | US9249124, 25)
Show SMILES FC(F)(F)c1ccccc1Nc1ccnc(Nc2ccccc2)n1
Show InChI InChI=1S/C17H13F3N4/c18-17(19,20)13-8-4-5-9-14(13)23-15-10-11-21-16(24-15)22-12-6-2-1-3-7-12/h1-11H,(H2,21,22,23,24)
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US Patent
n/an/a 1.77E+3n/an/an/an/a7.425



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Reactions were carried out at room temperature in 15 mM HEPES buffer (pH 7.4) containing 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 5% (v/v)...


US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (human))
BDBM50200392
PNG
(CHEMBL383899 | Cyclopropanecarboxylic acid-(3-(4-(...)
Show SMILES FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a 42n/an/an/an/an/an/a



ActiveSight

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A


Bioorg Med Chem Lett 17: 688-91 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.086
BindingDB Entry DOI: 10.7270/Q2N0165M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (human))
BDBM50200393
PNG
(CHEMBL216260 | N-3-2-3-trifluoromethyl)phenylamino...)
Show SMILES FC(F)(F)c1cccc(Nc2nccc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)28-20-25-10-9-18(29-20)26-16-5-2-6-17(12-16)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a 931n/an/an/an/an/an/a



ActiveSight

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A


Bioorg Med Chem Lett 17: 688-91 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.086
BindingDB Entry DOI: 10.7270/Q2N0165M
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50200392
PNG
(CHEMBL383899 | Cyclopropanecarboxylic acid-(3-(4-(...)
Show SMILES FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



ActiveSight

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 688-91 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.086
BindingDB Entry DOI: 10.7270/Q2N0165M
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50200394
PNG
(CHEMBL387187 | Cyclopropanecarboxylic acid (3-(6-(...)
Show SMILES FC(F)(F)c1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
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n/an/a 21n/an/an/an/an/an/a



ActiveSight

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 688-91 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.086
BindingDB Entry DOI: 10.7270/Q2N0165M
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50200393
PNG
(CHEMBL216260 | N-3-2-3-trifluoromethyl)phenylamino...)
Show SMILES FC(F)(F)c1cccc(Nc2nccc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)28-20-25-10-9-18(29-20)26-16-5-2-6-17(12-16)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



ActiveSight

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 688-91 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.086
BindingDB Entry DOI: 10.7270/Q2N0165M
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50200394
PNG
(CHEMBL387187 | Cyclopropanecarboxylic acid (3-(6-(...)
Show SMILES FC(F)(F)c1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



ActiveSight

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A


Bioorg Med Chem Lett 17: 688-91 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.086
BindingDB Entry DOI: 10.7270/Q2N0165M
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Interferon-induced, double-stranded RNA-activated protein kinase


(Homo sapiens)
BDBM50200392
PNG
(CHEMBL383899 | Cyclopropanecarboxylic acid-(3-(4-(...)
Show SMILES FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Weill Cornell Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay


Bioorg Med Chem Lett 21: 4108-14 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.149
BindingDB Entry DOI: 10.7270/Q2KK9C4H
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50200392
PNG
(CHEMBL383899 | Cyclopropanecarboxylic acid-(3-(4-(...)
Show SMILES FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a 42n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50200392
PNG
(CHEMBL383899 | Cyclopropanecarboxylic acid-(3-(4-(...)
Show SMILES FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a 131n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Lck


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BMX


(Homo sapiens (human))
BDBM50200392
PNG
(CHEMBL383899 | Cyclopropanecarboxylic acid-(3-(4-(...)
Show SMILES FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a 386n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Bmx


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50200392
PNG
(CHEMBL383899 | Cyclopropanecarboxylic acid-(3-(4-(...)
Show SMILES FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a 591n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of IGF1R


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (human))
BDBM50200392
PNG
(CHEMBL383899 | Cyclopropanecarboxylic acid-(3-(4-(...)
Show SMILES FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
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n/an/a 887n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of Syk


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50200394
PNG
(CHEMBL387187 | Cyclopropanecarboxylic acid (3-(6-(...)
Show SMILES FC(F)(F)c1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
Show InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
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n/an/a 21n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM31841
PNG
(2,4-Bisanilinopyrimidine, 48)
Show SMILES Oc1ccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(O)cc4)ncc3F)cc2)cc1
Show InChI InChI=1S/C23H18FN5O3/c24-20-13-25-23(28-17-7-11-19(31)12-8-17)29-21(20)26-15-3-1-14(2-4-15)22(32)27-16-5-9-18(30)10-6-16/h1-13,30-31H,(H,27,32)(H2,25,26,28,29)
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n/an/a 13n/an/an/an/a7.522



Genentech



Assay Description
Aurora kinase was assayed in ELISA format using a GST fusion of the N-terminus of Histone H3 as substrate. Plates were coated with substrate, and the...


J Med Chem 52: 3300-7 (2009)


Article DOI: 10.1021/jm9000314
BindingDB Entry DOI: 10.7270/Q2M90706
More data for this
Ligand-Target Pair
3D
3D Structure (docked)