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PubMed code 26562217

Compile data set for download or QSAR
Found 38 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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50462183
PNG
(CHEMBL3736320)
Show SMILES CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(c3)C(F)(F)F)c2)c2c(N)ncnc12
Show InChI InChI=1S/C24H19F3N6O/c1-14(2)33-22-20(21(28)29-13-30-22)19(32-33)10-9-15-5-3-8-18(11-15)31-23(34)16-6-4-7-17(12-16)24(25,26)27/h3-8,11-14H,1-2H3,(H,31,34)(H2,28,29,30)
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n/an/a 0.600n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50462183
PNG
(CHEMBL3736320)
Show SMILES CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(c3)C(F)(F)F)c2)c2c(N)ncnc12
Show InChI InChI=1S/C24H19F3N6O/c1-14(2)33-22-20(21(28)29-13-30-22)19(32-33)10-9-15-5-3-8-18(11-15)31-23(34)16-6-4-7-17(12-16)24(25,26)27/h3-8,11-14H,1-2H3,(H,31,34)(H2,28,29,30)
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n/an/a 0.800n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499299
PNG
(CHEMBL3735207)
Show SMILES CC(C)n1nc(C#Cc2cccc(c2)C(=O)Nc2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C24H19F3N6O/c1-14(2)33-22-20(21(28)29-13-30-22)19(32-33)10-9-15-5-3-6-16(11-15)23(34)31-18-8-4-7-17(12-18)24(25,26)27/h3-8,11-14H,1-2H3,(H,31,34)(H2,28,29,30)
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n/an/a 1.10n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499299
PNG
(CHEMBL3735207)
Show SMILES CC(C)n1nc(C#Cc2cccc(c2)C(=O)Nc2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C24H19F3N6O/c1-14(2)33-22-20(21(28)29-13-30-22)19(32-33)10-9-15-5-3-6-16(11-15)23(34)31-18-8-4-7-17(12-18)24(25,26)27/h3-8,11-14H,1-2H3,(H,31,34)(H2,28,29,30)
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n/an/a 1.30n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50322543
PNG
(3-[2-(Imidazo[1,2-a]pyridin-3-yl)ethynyl]-4-methyl...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4ccccn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H28F3N5O/c1-21-6-7-23(17-22(21)9-11-26-19-34-28-5-3-4-12-38(26)28)29(39)35-25-10-8-24(27(18-25)30(31,32)33)20-37-15-13-36(2)14-16-37/h3-8,10,12,17-19H,13-16,20H2,1-2H3,(H,35,39)
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n/an/a 1.40n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50322543
PNG
(3-[2-(Imidazo[1,2-a]pyridin-3-yl)ethynyl]-4-methyl...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4ccccn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H28F3N5O/c1-21-6-7-23(17-22(21)9-11-26-19-34-28-5-3-4-12-38(26)28)29(39)35-25-10-8-24(27(18-25)30(31,32)33)20-37-15-13-36(2)14-16-37/h3-8,10,12,17-19H,13-16,20H2,1-2H3,(H,35,39)
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n/an/a 1.60n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499304
PNG
(CHEMBL3735312)
Show SMILES CC(C)n1nc(\C=C\c2cccc(O)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H17N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-10,22H,1-2H3,(H2,17,18,19)/b7-6+
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n/an/a 3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50323734
PNG
(3-((4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidi...)
Show SMILES CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19)
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n/an/a 8n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50323734
PNG
(3-((4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidi...)
Show SMILES CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19)
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n/an/a 8n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499304
PNG
(CHEMBL3735312)
Show SMILES CC(C)n1nc(\C=C\c2cccc(O)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H17N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-10,22H,1-2H3,(H2,17,18,19)/b7-6+
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n/an/a 17n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499307
PNG
(CHEMBL3736466)
Show SMILES CC(C)n1nc(C#Cc2ccc(O)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)8-5-11-3-6-12(22)7-4-11/h3-4,6-7,9-10,22H,1-2H3,(H2,17,18,19)
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n/an/a 20n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499307
PNG
(CHEMBL3736466)
Show SMILES CC(C)n1nc(C#Cc2ccc(O)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)8-5-11-3-6-12(22)7-4-11/h3-4,6-7,9-10,22H,1-2H3,(H2,17,18,19)
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n/an/a 57n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 170n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499306
PNG
(CHEMBL3735576)
Show SMILES COc1ccccc1C#Cc1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H17N5O/c1-11(2)22-17-15(16(18)19-10-20-17)13(21-22)9-8-12-6-4-5-7-14(12)23-3/h4-7,10-11H,1-3H3,(H2,18,19,20)
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n/an/a 270n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50388622
PNG
(CHEMBL2058540)
Show SMILES CC(C)n1nc(C#Cc2cccc(N)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H16N6/c1-10(2)22-16-14(15(18)19-9-20-16)13(21-22)7-6-11-4-3-5-12(17)8-11/h3-5,8-10H,17H2,1-2H3,(H2,18,19,20)
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n/an/a 390n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50388620
PNG
(CHEMBL2058538)
Show SMILES CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N5/c1-11(2)21-16-14(15(17)18-10-19-16)13(20-21)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3,(H2,17,18,19)
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n/an/a 520n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50388622
PNG
(CHEMBL2058540)
Show SMILES CC(C)n1nc(C#Cc2cccc(N)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H16N6/c1-10(2)22-16-14(15(18)19-9-20-16)13(21-22)7-6-11-4-3-5-12(17)8-11/h3-5,8-10H,17H2,1-2H3,(H2,18,19,20)
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n/an/a 540n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499303
PNG
(CHEMBL3736306)
Show SMILES CC(C)n1nc(C#Cc2ccccc2O)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)12(20-21)8-7-11-5-3-4-6-13(11)22/h3-6,9-10,22H,1-2H3,(H2,17,18,19)
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n/an/a 570n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50388620
PNG
(CHEMBL2058538)
Show SMILES CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N5/c1-11(2)21-16-14(15(17)18-10-19-16)13(20-21)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3,(H2,17,18,19)
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n/an/a 610n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499305
PNG
(CHEMBL3736026)
Show SMILES CC(C)n1nc(C#Cc2cccc(C)c2)c2c(N)ncnc12
Show InChI InChI=1S/C17H17N5/c1-11(2)22-17-15(16(18)19-10-20-17)14(21-22)8-7-13-6-4-5-12(3)9-13/h4-6,9-11H,1-3H3,(H2,18,19,20)
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n/an/a 900n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499303
PNG
(CHEMBL3736306)
Show SMILES CC(C)n1nc(C#Cc2ccccc2O)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)12(20-21)8-7-11-5-3-4-6-13(11)22/h3-6,9-10,22H,1-2H3,(H2,17,18,19)
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n/an/a 920n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499302
PNG
(CHEMBL3734907)
Show SMILES COc1ccc(cc1)C#Cc1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H17N5O/c1-11(2)22-17-15(16(18)19-10-20-17)14(21-22)9-6-12-4-7-13(23-3)8-5-12/h4-5,7-8,10-11H,1-3H3,(H2,18,19,20)
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n/an/a 970n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499306
PNG
(CHEMBL3735576)
Show SMILES COc1ccccc1C#Cc1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H17N5O/c1-11(2)22-17-15(16(18)19-10-20-17)13(21-22)9-8-12-6-4-5-7-14(12)23-3/h4-7,10-11H,1-3H3,(H2,18,19,20)
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n/an/a 1.02E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499309
PNG
(CHEMBL3735795)
Show SMILES CC(C)n1nc(C#Cc2cccc(F)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H14FN5/c1-10(2)22-16-14(15(18)19-9-20-16)13(21-22)7-6-11-4-3-5-12(17)8-11/h3-5,8-10H,1-2H3,(H2,18,19,20)
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n/an/a 1.43E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499309
PNG
(CHEMBL3735795)
Show SMILES CC(C)n1nc(C#Cc2cccc(F)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H14FN5/c1-10(2)22-16-14(15(18)19-9-20-16)13(21-22)7-6-11-4-3-5-12(17)8-11/h3-5,8-10H,1-2H3,(H2,18,19,20)
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n/an/a 1.48E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499300
PNG
(CHEMBL3735491)
Show SMILES CC(C)n1nc(C#Cc2cccc(Cl)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H14ClN5/c1-10(2)22-16-14(15(18)19-9-20-16)13(21-22)7-6-11-4-3-5-12(17)8-11/h3-5,8-10H,1-2H3,(H2,18,19,20)
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499305
PNG
(CHEMBL3736026)
Show SMILES CC(C)n1nc(C#Cc2cccc(C)c2)c2c(N)ncnc12
Show InChI InChI=1S/C17H17N5/c1-11(2)22-17-15(16(18)19-10-20-17)14(21-22)8-7-13-6-4-5-12(3)9-13/h4-6,9-11H,1-3H3,(H2,18,19,20)
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n/an/a 1.98E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499308
PNG
(CHEMBL3734967)
Show SMILES COc1cccc(c1)C#Cc1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H17N5O/c1-11(2)22-17-15(16(18)19-10-20-17)14(21-22)8-7-12-5-4-6-13(9-12)23-3/h4-6,9-11H,1-3H3,(H2,18,19,20)
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499300
PNG
(CHEMBL3735491)
Show SMILES CC(C)n1nc(C#Cc2cccc(Cl)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H14ClN5/c1-10(2)22-16-14(15(18)19-9-20-16)13(21-22)7-6-11-4-3-5-12(17)8-11/h3-5,8-10H,1-2H3,(H2,18,19,20)
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499308
PNG
(CHEMBL3734967)
Show SMILES COc1cccc(c1)C#Cc1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H17N5O/c1-11(2)22-17-15(16(18)19-10-20-17)14(21-22)8-7-12-5-4-6-13(9-12)23-3/h4-6,9-11H,1-3H3,(H2,18,19,20)
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499302
PNG
(CHEMBL3734907)
Show SMILES COc1ccc(cc1)C#Cc1nn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C17H17N5O/c1-11(2)22-17-15(16(18)19-10-20-17)14(21-22)9-6-12-4-7-13(23-3)8-5-12/h4-5,7-8,10-11H,1-3H3,(H2,18,19,20)
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n/an/a 3.55E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 7.40E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499301
PNG
(CHEMBL3735380)
Show SMILES CC(C)n1nc(C#Cc2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C17H14F3N5/c1-10(2)25-16-14(15(21)22-9-23-16)13(24-25)7-6-11-4-3-5-12(8-11)17(18,19)20/h3-5,8-10H,1-2H3,(H2,21,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499301
PNG
(CHEMBL3735380)
Show SMILES CC(C)n1nc(C#Cc2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C17H14F3N5/c1-10(2)25-16-14(15(21)22-9-23-16)13(24-25)7-6-11-4-3-5-12(8-11)17(18,19)20/h3-5,8-10H,1-2H3,(H2,21,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50462183
PNG
(CHEMBL3736320)
Show SMILES CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(c3)C(F)(F)F)c2)c2c(N)ncnc12
Show InChI InChI=1S/C24H19F3N6O/c1-14(2)33-22-20(21(28)29-13-30-22)19(32-33)10-9-15-5-3-8-18(11-15)31-23(34)16-6-4-7-17(12-16)24(25,26)27/h3-8,11-14H,1-2H3,(H,31,34)(H2,28,29,30)
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n/an/an/an/a 20n/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl T315I mutant (unknown origin) autophosphorylation expressed in mouse BA/F3 cells for 3 hrs by Western blot analysis

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50462183
PNG
(CHEMBL3736320)
Show SMILES CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(c3)C(F)(F)F)c2)c2c(N)ncnc12
Show InChI InChI=1S/C24H19F3N6O/c1-14(2)33-22-20(21(28)29-13-30-22)19(32-33)10-9-15-5-3-8-18(11-15)31-23(34)16-6-4-7-17(12-16)24(25,26)27/h3-8,11-14H,1-2H3,(H,31,34)(H2,28,29,30)
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n/an/an/an/a 1n/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of wild-type Bcr-Abl autophosphorylation (unknown origin) expressed in mouse BA/F3 cells for 3 hrs by Western blot analysis

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499299
PNG
(CHEMBL3735207)
Show SMILES CC(C)n1nc(C#Cc2cccc(c2)C(=O)Nc2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C24H19F3N6O/c1-14(2)33-22-20(21(28)29-13-30-22)19(32-33)10-9-15-5-3-6-16(11-15)23(34)31-18-8-4-7-17(12-18)24(25,26)27/h3-8,11-14H,1-2H3,(H,31,34)(H2,28,29,30)
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n/an/an/an/a 3n/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of wild-type Bcr-Abl autophosphorylation (unknown origin) expressed in mouse BA/F3 cells for 3 hrs by Western blot analysis

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50499299
PNG
(CHEMBL3735207)
Show SMILES CC(C)n1nc(C#Cc2cccc(c2)C(=O)Nc2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C24H19F3N6O/c1-14(2)33-22-20(21(28)29-13-30-22)19(32-33)10-9-15-5-3-6-16(11-15)23(34)31-18-8-4-7-17(12-18)24(25,26)27/h3-8,11-14H,1-2H3,(H,31,34)(H2,28,29,30)
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n/an/an/an/a 25n/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl T315I mutant (unknown origin) autophosphorylation expressed in mouse BA/F3 cells for 3 hrs by Western blot analysis

J Med Chem 58: 9228-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01125
BindingDB Entry DOI: 10.7270/Q2542RK1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%