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Compile Data Set for Download or QSAR

Found 34 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ABL1' and Ligand = 'BDBM4779'   
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
Tyrosine-protein kinase ABL1


(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/an/a 1.00E+3n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q2CN7293
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 1.40E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1 kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 640n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


Article DOI: 10.1124/jpet.106.102897
BindingDB Entry DOI: 10.7270/Q2474877
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 730n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


Article DOI: 10.1124/jpet.106.101428
BindingDB Entry DOI: 10.7270/Q2VQ3122
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 1.40E+3n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


Article DOI: 10.1124/jpet.104.081497
BindingDB Entry DOI: 10.7270/Q2736P7H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 290n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for ABL1(T315I) ; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 420n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for ABL1(Y253F); NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 2.90E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for ABL1(E255K) ; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 470n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for ABL1(Q252H) ; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 340n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for ABL1 ; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 560n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for ABL1(M351T) ; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 57n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(H396P)-phosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 91n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(Q252H)-nonphosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 38n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(M351T)-phosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 42n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(Y253F)-phosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 3.20E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(F317I)-nonphosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 1.50E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(F317L)-nonphosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 69n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(T315I)-phosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 690n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(T315I)-nonphosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 1.00E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(F317I)-phosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 46n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(H396P)-nonphosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 22n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(Q252H)-phosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 91n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(F317L)-phosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 30n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(E255K)-phosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 30n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1-phosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(E255K) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 5n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(H396P) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 64n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(M351T) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 73n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(Y253F) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 2n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(Q252H) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 55n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(T315I) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 320n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for ABL1(H396P) ; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/an/a 210n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1-nonphosphorylated kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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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PCBioAssay
n/an/an/a 500n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


Article DOI: 10.1073/pnas.0511292103
BindingDB Entry DOI: 10.7270/Q28050ZJ
More data for this
Ligand-Target Pair