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Compile Data Set for Download or QSAR

Found 212 hits of ec50 for UniProtKB: A0A024R8E2   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bcr-Abl


(Homo sapiens (Human))
BDBM50172492
PNG
(CHEMBL3808884)
Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1
Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)
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n/an/an/an/a 0.0400n/an/an/an/a



OriBase Pharma

Curated by ChEMBL


Assay Description
Inhibition of human wild type BCR-ABL expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay


J Med Chem 59: 3886-905 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00087
BindingDB Entry DOI: 10.7270/Q2QF8VTR
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/an/a 0.0400n/an/an/an/a



OriBase Pharma

Curated by ChEMBL


Assay Description
Inhibition of human wild type BCR-ABL expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay


J Med Chem 59: 3886-905 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00087
BindingDB Entry DOI: 10.7270/Q2QF8VTR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr-Abl


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/an/an/a 0.0500n/an/an/an/a



OriBase Pharma

Curated by ChEMBL


Assay Description
Inhibition of human wild type BCR-ABL expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay


J Med Chem 59: 3886-905 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00087
BindingDB Entry DOI: 10.7270/Q2QF8VTR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr-Abl


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/an/an/a 0.300n/an/an/an/a



OriBase Pharma

Curated by ChEMBL


Assay Description
Inhibition of human BCR-ABL T315I mutant expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay


J Med Chem 59: 3886-905 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00087
BindingDB Entry DOI: 10.7270/Q2QF8VTR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr-Abl


(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
Bcr-Abl


(Homo sapiens (Human))
BDBM50172492
PNG
(CHEMBL3808884)
Show SMILES COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(cc(c4)C(F)(F)F)-n4cnc(C)c4)ccc3C)cnc2[nH]1
Show InChI InChI=1S/C29H25F3N6O3/c1-16-4-5-22(8-20(16)12-33-23-7-18-10-25(28(40)41-3)37-26(18)34-13-23)36-27(39)19-6-21(29(30,31)32)11-24(9-19)38-14-17(2)35-15-38/h4-11,13-15,33H,12H2,1-3H3,(H,34,37)(H,36,39)
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n/an/an/an/a 1.80n/an/an/an/a



OriBase Pharma

Curated by ChEMBL


Assay Description
Inhibition of human BCR-ABL T315I mutant expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay


J Med Chem 59: 3886-905 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00087
BindingDB Entry DOI: 10.7270/Q2QF8VTR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM6568
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
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n/an/a 28n/a<3n/an/an/an/a



GPC Biotech Incorporated



Assay Description
CAII assays were performed at CEREP (paris). All other kinase assays were performed at Upstate (Dundee, UK).


Chem Biol 13: 711-22 (2006)


Article DOI: 10.1016/j.chembiol.2006.05.008
BindingDB Entry DOI: 10.7270/Q2WM1BT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr-Abl


(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
Bcr-Abl


(Homo sapiens (Human))
BDBM50520734
PNG
(CHEMBL4439424)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(\C=C\c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H31F3N6OS/c1-38-13-15-39(16-14-38)20-21-5-6-23(18-26(21)30(31,32)33)35-29(40)11-17-41-24-8-9-25-27(36-37-28(25)19-24)10-7-22-4-2-3-12-34-22/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,40)(H,36,37)/b10-7+
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n/an/an/an/a<10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL in human MEG01 cells assessed as inhibition of BCR/ABL autophosphorylation at Y245 site after 1 hr by immunoblotting analysis


Eur J Med Chem 160: 61-81 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.007
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50520734
PNG
(CHEMBL4439424)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(\C=C\c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H31F3N6OS/c1-38-13-15-39(16-14-38)20-21-5-6-23(18-26(21)30(31,32)33)35-29(40)11-17-41-24-8-9-25-27(36-37-28(25)19-24)10-7-22-4-2-3-12-34-22/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,40)(H,36,37)/b10-7+
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n/an/an/an/a<10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL T315I mutant (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of CrkL phosphorylation after 1 hr by immuno...


Eur J Med Chem 160: 61-81 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.007
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50520734
PNG
(CHEMBL4439424)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(\C=C\c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H31F3N6OS/c1-38-13-15-39(16-14-38)20-21-5-6-23(18-26(21)30(31,32)33)35-29(40)11-17-41-24-8-9-25-27(36-37-28(25)19-24)10-7-22-4-2-3-12-34-22/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,40)(H,36,37)/b10-7+
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n/an/an/an/a<10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL T315I mutant (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of ErK phosphorylation after 1 hr by immunob...


Eur J Med Chem 160: 61-81 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.007
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50520734
PNG
(CHEMBL4439424)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(\C=C\c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H31F3N6OS/c1-38-13-15-39(16-14-38)20-21-5-6-23(18-26(21)30(31,32)33)35-29(40)11-17-41-24-8-9-25-27(36-37-28(25)19-24)10-7-22-4-2-3-12-34-22/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,40)(H,36,37)/b10-7+
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n/an/an/an/a<10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL T315I mutant (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of BCR/ABL T315I mutant autophosphorylation ...


Eur J Med Chem 160: 61-81 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.007
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50520734
PNG
(CHEMBL4439424)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(\C=C\c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H31F3N6OS/c1-38-13-15-39(16-14-38)20-21-5-6-23(18-26(21)30(31,32)33)35-29(40)11-17-41-24-8-9-25-27(36-37-28(25)19-24)10-7-22-4-2-3-12-34-22/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,40)(H,36,37)/b10-7+
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n/an/an/an/a<10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL in human K562 cells assessed as inhibition of BCR/ABL autophosphorylation at Y245 site after 1 hr by immunoblotting analysis


Eur J Med Chem 160: 61-81 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.007
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50520734
PNG
(CHEMBL4439424)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(\C=C\c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H31F3N6OS/c1-38-13-15-39(16-14-38)20-21-5-6-23(18-26(21)30(31,32)33)35-29(40)11-17-41-24-8-9-25-27(36-37-28(25)19-24)10-7-22-4-2-3-12-34-22/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,40)(H,36,37)/b10-7+
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n/an/an/an/a<10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL T315I mutant (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of STAT5 phosphorylation after 1 hr by immun...


Eur J Med Chem 160: 61-81 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.007
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50186362
PNG
(3-(5-(4-(piperidin-1-yl)piperidin-1-yl)-1H-benzo[d...)
Show SMILES C(Nc1ccc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCC(CC3)N3CCCCC3)c2c1)c1nccs1
Show InChI InChI=1S/C28H32N8S/c1-2-11-35(12-3-1)20-8-13-36(14-9-20)21-5-7-24-25(17-21)32-28(31-24)27-22-16-19(4-6-23(22)33-34-27)30-18-26-29-10-15-37-26/h4-7,10,15-17,20,30H,1-3,8-9,11-14,18H2,(H,31,32)(H,33,34)
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n/an/an/an/a 10n/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Antiproliferative activity against K562 cells expressing Bcr-Abl


Bioorg Med Chem Lett 16: 3789-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.043
BindingDB Entry DOI: 10.7270/Q2HD7WG3
More data for this
Ligand-Target Pair
Bcr-Abl


(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
Bcr-Abl


(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
Bcr-Abl


(Homo sapiens (Human))
BDBM50520734
PNG
(CHEMBL4439424)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(\C=C\c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H31F3N6OS/c1-38-13-15-39(16-14-38)20-21-5-6-23(18-26(21)30(31,32)33)35-29(40)11-17-41-24-8-9-25-27(36-37-28(25)19-24)10-7-22-4-2-3-12-34-22/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,40)(H,36,37)/b10-7+
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n/an/an/an/a<30n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL in human KU812 cells assessed as inhibition of BCR/ABL autophosphorylation at Y245 site after 1 hr by immunoblotting analysis


Eur J Med Chem 160: 61-81 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.007
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50186361
PNG
(CHEMBL211154 | N-(furan-2-ylmethyl)-3-(5-(4-(piper...)
Show SMILES C(Nc1ccc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCC(CC3)N3CCCCC3)c2c1)c1ccco1
Show InChI InChI=1S/C29H33N7O/c1-2-12-35(13-3-1)21-10-14-36(15-11-21)22-7-9-26-27(18-22)32-29(31-26)28-24-17-20(6-8-25(24)33-34-28)30-19-23-5-4-16-37-23/h4-9,16-18,21,30H,1-3,10-15,19H2,(H,31,32)(H,33,34)
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n/an/an/an/a 30n/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Antiproliferative activity against K562 cells expressing Bcr-Abl


Bioorg Med Chem Lett 16: 3789-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.043
BindingDB Entry DOI: 10.7270/Q2HD7WG3
More data for this
Ligand-Target Pair
Bcr-Abl


(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/an/an/a 34n/an/an/an/a



OriBase Pharma

Curated by ChEMBL


Assay Description
Inhibition of human wild type BCR-ABL expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay


J Med Chem 59: 3886-905 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00087
BindingDB Entry DOI: 10.7270/Q2QF8VTR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr-Abl


(Homo sapiens (Human))
BDBM50328135
PNG
(CHEMBL1257308 | N-(4-(6-(4-(trifluoromethoxy)pheny...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C18H15F3N4O3S/c1-29(26,27)25-14-4-2-12(3-5-14)16-10-17(23-11-22-16)24-13-6-8-15(9-7-13)28-18(19,20)21/h2-11,25H,1H3,(H,22,23,24)
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n/an/an/an/a 40n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328138
PNG
((4-methylpiperazin-1-yl)(4-(4-(trifluoromethoxy)ph...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1
Show InChI InChI=1S/C19H18F3N5O2S/c1-26-6-8-27(9-7-26)18(28)15-10-14-16(23-11-24-17(14)30-15)25-12-2-4-13(5-3-12)29-19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H,23,24,25)
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n/an/an/an/a 48n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50186360
PNG
(CHEMBL209753 | N-(1-benzylpiperidin-4-yl)-3-(5-(4-...)
Show SMILES C(N1CCC(CC1)Nc1ccc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCC(CC3)N3CCCCC3)c2c1)c1ccccc1
Show InChI InChI=1S/C36H44N8/c1-3-7-26(8-4-1)25-42-19-13-27(14-20-42)37-28-9-11-32-31(23-28)35(41-40-32)36-38-33-12-10-30(24-34(33)39-36)44-21-15-29(16-22-44)43-17-5-2-6-18-43/h1,3-4,7-12,23-24,27,29,37H,2,5-6,13-22,25H2,(H,38,39)(H,40,41)
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n/an/an/an/a 70n/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Antiproliferative activity against K562 cells expressing Bcr-Abl


Bioorg Med Chem Lett 16: 3789-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.043
BindingDB Entry DOI: 10.7270/Q2HD7WG3
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 372n/a 70n/an/an/an/a



GPC Biotech Incorporated



Assay Description
CAII assays were performed at CEREP (paris). All other kinase assays were performed at Upstate (Dundee, UK).


Chem Biol 13: 711-22 (2006)


Article DOI: 10.1016/j.chembiol.2006.05.008
BindingDB Entry DOI: 10.7270/Q2WM1BT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr-Abl


(Homo sapiens (Human))
BDBM50328136
PNG
(6-(1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)...)
Show SMILES FC(F)(F)Oc1ccc(Nc2cc(ncn2)-c2cn[nH]c2)cc1
Show InChI InChI=1S/C14H10F3N5O/c15-14(16,17)23-11-3-1-10(2-4-11)22-13-5-12(18-8-19-13)9-6-20-21-7-9/h1-8H,(H,20,21)(H,18,19,22)
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n/an/an/an/a 90n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(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/an/an/a 90n/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Antiproliferative activity against K562 cells expressing Bcr-Abl


Bioorg Med Chem Lett 16: 3789-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.043
BindingDB Entry DOI: 10.7270/Q2HD7WG3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr-Abl


(Homo sapiens (Human))
BDBM50328137
PNG
(6-(1-methyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethox...)
Show SMILES Cn1cc(cn1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C15H12F3N5O/c1-23-8-10(7-21-23)13-6-14(20-9-19-13)22-11-2-4-12(5-3-11)24-15(16,17)18/h2-9H,1H3,(H,19,20,22)
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n/an/an/an/a 100n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50530304
PNG
(CHEMBL4445989)
Show SMILES C[C@H]1CN(N=C1NC(=O)c1cncnc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H13Cl2N5O/c1-9-7-22(11-2-3-12(16)13(17)4-11)21-14(9)20-15(23)10-5-18-8-19-6-10/h2-6,8-9H,7H2,1H3,(H,20,21,23)/t9-/m0/s1
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n/an/an/an/a 100n/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis


J Med Chem 62: 2154-2171 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01872
More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50530304
PNG
(CHEMBL4445989)
Show SMILES C[C@H]1CN(N=C1NC(=O)c1cncnc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H13Cl2N5O/c1-9-7-22(11-2-3-12(16)13(17)4-11)21-14(9)20-15(23)10-5-18-8-19-6-10/h2-6,8-9H,7H2,1H3,(H,20,21,23)/t9-/m0/s1
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n/an/an/an/a 100n/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis


J Med Chem 62: 2154-2171 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01872
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328151
PNG
(4-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C17H13F3N4O3S/c18-17(19,20)27-13-5-3-12(4-6-13)24-16-9-15(22-10-23-16)11-1-7-14(8-2-11)28(21,25)26/h1-10H,(H2,21,25,26)(H,22,23,24)
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n/an/an/an/a 120n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328160
PNG
(6-(1H-indol-4-yl)-N-(4-(trifluoromethoxy)phenyl)py...)
Show SMILES FC(F)(F)Oc1ccc(Nc2cc(ncn2)-c2cccc3[nH]ccc23)cc1
Show InChI InChI=1S/C19H13F3N4O/c20-19(21,22)27-13-6-4-12(5-7-13)26-18-10-17(24-11-25-18)14-2-1-3-16-15(14)8-9-23-16/h1-11,23H,(H,24,25,26)
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n/an/an/an/a 140n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50325999
PNG
(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-...)
Show SMILES NC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
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n/an/an/an/a 140n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr-Abl


(Homo sapiens (Human))
BDBM50328158
PNG
(CHEMBL1257780 | N-(4-(trifluoromethoxy)phenyl)-6-(...)
Show SMILES Cc1nn(C)c(C)c1-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C17H16F3N5O/c1-10-16(11(2)25(3)24-10)14-8-15(22-9-21-14)23-12-4-6-13(7-5-12)26-17(18,19)20/h4-9H,1-3H3,(H,21,22,23)
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n/an/an/an/a 150n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328124
PNG
(1-tert-butyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyr...)
Show SMILES CC(C)(C)n1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc12
Show InChI InChI=1S/C16H16F3N5O/c1-15(2,3)24-14-12(8-22-24)13(20-9-21-14)23-10-4-6-11(7-5-10)25-16(17,18)19/h4-9H,1-3H3,(H,20,21,23)
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n/an/an/an/a 160n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328130
PNG
(2-propyl-N-(4-(trifluoromethoxy)phenyl)-2H-pyrazol...)
Show SMILES CCCn1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2n1
Show InChI InChI=1S/C15H14F3N5O/c1-2-7-23-8-12-13(19-9-20-14(12)22-23)21-10-3-5-11(6-4-10)24-15(16,17)18/h3-6,8-9H,2,7H2,1H3,(H,19,20,21,22)
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n/an/an/an/a 160n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328162
PNG
(6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(4-(trifluorom...)
Show SMILES FC(F)(F)Oc1ccc(Nc2cc(ncn2)-c2ccnc3[nH]ccc23)cc1
Show InChI InChI=1S/C18H12F3N5O/c19-18(20,21)27-12-3-1-11(2-4-12)26-16-9-15(24-10-25-16)13-5-7-22-17-14(13)6-8-23-17/h1-10H,(H,22,23)(H,24,25,26)
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n/an/an/an/a 170n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328155
PNG
(CHEMBL1257539 | morpholino(3-(6-(4-(trifluorometho...)
Show SMILES FC(F)(F)Oc1ccc(Nc2cc(ncn2)-c2cccc(c2)C(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C22H19F3N4O3/c23-22(24,25)32-18-6-4-17(5-7-18)28-20-13-19(26-14-27-20)15-2-1-3-16(12-15)21(30)29-8-10-31-11-9-29/h1-7,12-14H,8-11H2,(H,26,27,28)
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n/an/an/an/a 240n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328198
PNG
(2-(4-(4-(Trifluoromethoxy)phenylamino)-1H-pyrazolo...)
Show SMILES OCCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc12
Show InChI InChI=1S/C14H12F3N5O2/c15-14(16,17)24-10-3-1-9(2-4-10)21-12-11-7-20-22(5-6-23)13(11)19-8-18-12/h1-4,7-8,23H,5-6H2,(H,18,19,21)
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n/an/an/an/a 250n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328200
PNG
(1-propyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazol...)
Show SMILES CCCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc12
Show InChI InChI=1S/C15H14F3N5O/c1-2-7-23-14-12(8-21-23)13(19-9-20-14)22-10-3-5-11(6-4-10)24-15(16,17)18/h3-6,8-9H,2,7H2,1H3,(H,19,20,22)
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n/an/an/an/a 270n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328161
PNG
(6-(1H-indol-5-yl)-N-(4-(trifluoromethoxy)phenyl)py...)
Show SMILES FC(F)(F)Oc1ccc(Nc2cc(ncn2)-c2ccc3[nH]ccc3c2)cc1
Show InChI InChI=1S/C19H13F3N4O/c20-19(21,22)27-15-4-2-14(3-5-15)26-18-10-17(24-11-25-18)12-1-6-16-13(9-12)7-8-23-16/h1-11,23H,(H,24,25,26)
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n/an/an/an/a 290n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328199
PNG
(1-ethyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo...)
Show SMILES CCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc12
Show InChI InChI=1S/C14H12F3N5O/c1-2-22-13-11(7-20-22)12(18-8-19-13)21-9-3-5-10(6-4-9)23-14(15,16)17/h3-8H,2H2,1H3,(H,18,19,21)
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n/an/an/an/a 300n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50530292
PNG
(CHEMBL4444514)
Show SMILES Cc1ncncc1C(=O)NC1=NN(CC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H13Cl2N5O/c1-9-11(7-18-8-19-9)15(23)20-14-4-5-22(21-14)10-2-3-12(16)13(17)6-10/h2-3,6-8H,4-5H2,1H3,(H,20,21,23)
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n/an/an/an/a 316n/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis


J Med Chem 62: 2154-2171 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01872
More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50530292
PNG
(CHEMBL4444514)
Show SMILES Cc1ncncc1C(=O)NC1=NN(CC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H13Cl2N5O/c1-9-11(7-18-8-19-9)15(23)20-14-4-5-22(21-14)10-2-3-12(16)13(17)6-10/h2-3,6-8H,4-5H2,1H3,(H,20,21,23)
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n/an/an/an/a 316n/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis


J Med Chem 62: 2154-2171 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01872
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328184
PNG
((4-(4-(trifluoromethoxy)phenylamino)thieno[2,3-d]p...)
Show SMILES OCc1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1
Show InChI InChI=1S/C14H10F3N3O2S/c15-14(16,17)22-9-3-1-8(2-4-9)20-12-11-5-10(6-21)23-13(11)19-7-18-12/h1-5,7,21H,6H2,(H,18,19,20)
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n/an/an/an/a 330n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328150
PNG
(6-(3-aminophenyl)-N-(4-(trifluoromethoxy)phenyl)py...)
Show SMILES Nc1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C17H13F3N4O/c18-17(19,20)25-14-6-4-13(5-7-14)24-16-9-15(22-10-23-16)11-2-1-3-12(21)8-11/h1-10H,21H2,(H,22,23,24)
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n/an/an/an/a 330n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328154
PNG
(CHEMBL1257538 | N-methyl-3-(6-(4-(trifluoromethoxy...)
Show SMILES CNC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C19H15F3N4O2/c1-23-18(27)13-4-2-3-12(9-13)16-10-17(25-11-24-16)26-14-5-7-15(8-6-14)28-19(20,21)22/h2-11H,1H3,(H,23,27)(H,24,25,26)
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n/an/an/an/a 340n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328202
PNG
(2-(4-(4-(trifluoromethoxy)phenylamino)-1H-pyrazolo...)
Show SMILES NC(=O)Cn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc12
Show InChI InChI=1S/C14H11F3N6O2/c15-14(16,17)25-9-3-1-8(2-4-9)22-12-10-5-21-23(6-11(18)24)13(10)20-7-19-12/h1-5,7H,6H2,(H2,18,24)(H,19,20,22)
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n/an/an/an/a 350n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50185178
PNG
(1-tert-butyl-3-(3-(5-(4-(piperidin-1-yl)piperidin-...)
Show SMILES CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCC(CC3)N3CCCCC3)c2c1
Show InChI InChI=1S/C29H38N8O/c1-29(2,3)33-28(38)30-19-7-9-23-22(17-19)26(35-34-23)27-31-24-10-8-21(18-25(24)32-27)37-15-11-20(12-16-37)36-13-5-4-6-14-36/h7-10,17-18,20H,4-6,11-16H2,1-3H3,(H,31,32)(H,34,35)(H2,30,33,38)
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n/an/an/an/a 360n/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Antiproliferative activity against K562 cells expressing Bcr-Abl


Bioorg Med Chem Lett 16: 3789-92 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.043
BindingDB Entry DOI: 10.7270/Q2HD7WG3
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328156
PNG
(6-(1-isobutyl-1H-pyrazol-4-yl)-N-(4-(trifluorometh...)
Show SMILES CC(C)Cn1cc(cn1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C18H18F3N5O/c1-12(2)9-26-10-13(8-24-26)16-7-17(23-11-22-16)25-14-3-5-15(6-4-14)27-18(19,20)21/h3-8,10-12H,9H2,1-2H3,(H,22,23,25)
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n/an/an/an/a 360n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
Bcr-Abl


(Homo sapiens (Human))
BDBM50328194
PNG
(7-(2-morpholinoethyl)-N-(4-(trifluoromethoxy)pheny...)
Show SMILES FC(F)(F)Oc1ccc(Nc2ncnc3n(CCN4CCOCC4)ccc23)cc1
Show InChI InChI=1S/C19H20F3N5O2/c20-19(21,22)29-15-3-1-14(2-4-15)25-17-16-5-6-27(18(16)24-13-23-17)8-7-26-9-11-28-12-10-26/h1-6,13H,7-12H2,(H,23,24,25)
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n/an/an/an/a 380n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl in mouse BA/F3 cells


J Med Chem 53: 6934-46 (2010)


Article DOI: 10.1021/jm100555f
BindingDB Entry DOI: 10.7270/Q2DJ5FTW
More data for this
Ligand-Target Pair
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