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Compile Data Set for Download or QSAR

Found 1608 hits of ic50 for UniProtKB: P00519   
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
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490888
PNG
(CHEMBL2347725)
Show SMILES COc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCN(C)CC3)sc2c1
Show InChI InChI=1S/C22H27N5O2S/c1-26-11-13-27(14-12-26)10-9-23-21(28)25-22-24-18-8-7-16(15-20(18)30-22)17-5-3-4-6-19(17)29-2/h3-8,15H,9-14H2,1-2H3,(H2,23,24,25,28)
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n/an/a 0.0150n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490916
PNG
(CHEMBL2347722)
Show SMILES COc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCOCC3)sc2c1
Show InChI InChI=1S/C21H24N4O3S/c1-27-18-5-3-2-4-16(18)15-6-7-17-19(14-15)29-21(23-17)24-20(26)22-8-9-25-10-12-28-13-11-25/h2-7,14H,8-13H2,1H3,(H2,22,23,24,26)
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n/an/a 0.0210n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490889
PNG
(CHEMBL2347723)
Show SMILES COc1ccccc1-c1ccc2nc(NC(=O)NCCO)sc2c1
Show InChI InChI=1S/C17H17N3O3S/c1-23-14-5-3-2-4-12(14)11-6-7-13-15(10-11)24-17(19-13)20-16(22)18-8-9-21/h2-7,10,21H,8-9H2,1H3,(H2,18,19,20,22)
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n/an/a 0.0640n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490895
PNG
(CHEMBL2347711)
Show SMILES CCNC(=O)Nc1nc2ccc(cc2s1)-c1ccccc1OCC
Show InChI InChI=1S/C18H19N3O2S/c1-3-19-17(22)21-18-20-14-10-9-12(11-16(14)24-18)13-7-5-6-8-15(13)23-4-2/h5-11H,3-4H2,1-2H3,(H2,19,20,21,22)
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n/an/a 0.0640n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50300027
PNG
((S)-1-Acryloyl-N-[4-(3-chloro-2,4-difluorophenylam...)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1NC(=O)[C@@H]1CCCN1C(=O)C=C
Show InChI InChI=1/C25H24ClF2N5O4/c1-3-21(34)33-8-4-5-19(33)25(35)32-18-11-14-17(12-20(18)37-10-9-36-2)29-13-30-24(14)31-16-7-6-15(27)22(26)23(16)28/h3,6-7,11-13,19H,1,4-5,8-10H2,2H3,(H,32,35)(H,29,30,31)/t19-/s2
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n/an/a<0.100n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of Abl1


J Med Chem 52: 6880-8 (2009)


Article DOI: 10.1021/jm901146p
BindingDB Entry DOI: 10.7270/Q28W3DDJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223091
PNG
(2-(Dimethylamino)ethyl 4-(6-((5-((2-chloro-6-methy...)
Show SMILES CN(C)CCOC(=O)N1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
Show InChI InChI=1S/C25H31ClN8O3S/c1-16-6-5-7-18(26)22(16)31-23(35)19-15-27-24(38-19)30-20-14-21(29-17(2)28-20)33-8-10-34(11-9-33)25(36)37-13-12-32(3)4/h5-7,14-15H,8-13H2,1-4H3,(H,31,35)(H,27,28,29,30)
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n/an/a 0.105n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490918
PNG
(CHEMBL2347710)
Show SMILES CCNC(=O)Nc1nc2ccc(cc2s1)-c1ccccc1OC
Show InChI InChI=1S/C17H17N3O2S/c1-3-18-16(21)20-17-19-13-9-8-11(10-15(13)23-17)12-6-4-5-7-14(12)22-2/h4-10H,3H2,1-2H3,(H2,18,19,20,21)
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n/an/a 0.110n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490890
PNG
(CHEMBL2347719)
Show SMILES CCNC(=O)Nc1nc2ccc(cc2s1)-c1ccc(N)cc1OC
Show InChI InChI=1S/C17H18N4O2S/c1-3-19-16(22)21-17-20-13-7-4-10(8-15(13)24-17)12-6-5-11(18)9-14(12)23-2/h4-9H,3,18H2,1-2H3,(H2,19,20,21,22)
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n/an/a 0.110n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490932
PNG
(CHEMBL2347729)
Show SMILES CCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCNCC3)sc2c1
Show InChI InChI=1S/C22H27N5O2S/c1-2-29-19-6-4-3-5-17(19)16-7-8-18-20(15-16)30-22(25-18)26-21(28)24-11-14-27-12-9-23-10-13-27/h3-8,15,23H,2,9-14H2,1H3,(H2,24,25,26,28)
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n/an/a 0.120n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490886
PNG
(CHEMBL2347728)
Show SMILES CCOc1ccccc1-c1ccc2nc(NC(=O)NCCCO)sc2c1
Show InChI InChI=1S/C19H21N3O3S/c1-2-25-16-7-4-3-6-14(16)13-8-9-15-17(12-13)26-19(21-15)22-18(24)20-10-5-11-23/h3-4,6-9,12,23H,2,5,10-11H2,1H3,(H2,20,21,22,24)
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n/an/a 0.130n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/a 0.138n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223081
PNG
(Methyl 4-(6-((5-((2-chloro-6-methylphenyl)carbamoy...)
Show SMILES COC(=O)N1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
Show InChI InChI=1S/C22H24ClN7O3S/c1-13-5-4-6-15(23)19(13)28-20(31)16-12-24-21(34-16)27-17-11-18(26-14(2)25-17)29-7-9-30(10-8-29)22(32)33-3/h4-6,11-12H,7-10H2,1-3H3,(H,28,31)(H,24,25,26,27)
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n/an/a 0.152n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490908
PNG
(CHEMBL2347724)
Show SMILES COc1ccccc1-c1ccc2nc(NC(=O)NCCCO)sc2c1
Show InChI InChI=1S/C18H19N3O3S/c1-24-15-6-3-2-5-13(15)12-7-8-14-16(11-12)25-18(20-14)21-17(23)19-9-4-10-22/h2-3,5-8,11,22H,4,9-10H2,1H3,(H2,19,20,21,23)
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n/an/a 0.160n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223082
PNG
(Ethyl 4-(6-((5-((2-chloro-6-methylphenyl)carbamoyl...)
Show SMILES CCOC(=O)N1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
Show InChI InChI=1S/C23H26ClN7O3S/c1-4-34-23(33)31-10-8-30(9-11-31)19-12-18(26-15(3)27-19)28-22-25-13-17(35-22)21(32)29-20-14(2)6-5-7-16(20)24/h5-7,12-13H,4,8-11H2,1-3H3,(H,29,32)(H,25,26,27,28)
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n/an/a 0.175n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223092
PNG
(2-((6-(4-Acryloylpiperazin-1-yl)-2-methylpyrimidin...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CC1)C(=O)C=C
Show InChI InChI=1S/C23H24ClN7O2S/c1-4-20(32)31-10-8-30(9-11-31)19-12-18(26-15(3)27-19)28-23-25-13-17(34-23)22(33)29-21-14(2)6-5-7-16(21)24/h4-7,12-13H,1,8-11H2,2-3H3,(H,29,33)(H,25,26,27,28)
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n/an/a 0.178n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223090
PNG
(2-Morpholinoethyl 4-(6-((5-((2-chloro-6-methylphen...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CC1)C(=O)OCCN1CCOCC1
Show InChI InChI=1S/C27H33ClN8O4S/c1-18-4-3-5-20(28)24(18)33-25(37)21-17-29-26(41-21)32-22-16-23(31-19(2)30-22)35-6-8-36(9-7-35)27(38)40-15-12-34-10-13-39-14-11-34/h3-5,16-17H,6-15H2,1-2H3,(H,33,37)(H,29,30,31,32)
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n/an/a 0.179n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490915
PNG
(CHEMBL2347727)
Show SMILES CCOc1ccccc1-c1ccc2nc(NC(=O)NCCO)sc2c1
Show InChI InChI=1S/C18H19N3O3S/c1-2-24-15-6-4-3-5-13(15)12-7-8-14-16(11-12)25-18(20-14)21-17(23)19-9-10-22/h3-8,11,22H,2,9-10H2,1H3,(H2,19,20,21,23)
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n/an/a 0.180n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223093
PNG
((E)-2-((6-(4-(but-2-enoyl)piperazin-1-yl)-2-methyl...)
Show SMILES C\C=C\C(=O)N1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
Show InChI InChI=1S/C24H26ClN7O2S/c1-4-6-21(33)32-11-9-31(10-12-32)20-13-19(27-16(3)28-20)29-24-26-14-18(35-24)23(34)30-22-15(2)7-5-8-17(22)25/h4-8,13-14H,9-12H2,1-3H3,(H,30,34)(H,26,27,28,29)/b6-4+
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n/an/a 0.191n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223097
PNG
(Allyl 3-(6-((5-((2-chloro-6-methylphenyl)carbamoyl...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)C1CCN(C1)C(=O)OCC=C
Show InChI InChI=1/C24H25ClN6O3S/c1-4-10-34-24(33)31-9-8-16(13-31)18-11-20(28-15(3)27-18)29-23-26-12-19(35-23)22(32)30-21-14(2)6-5-7-17(21)25/h4-7,11-12,16H,1,8-10,13H2,2-3H3,(H,30,32)(H,26,27,28,29)
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n/an/a 0.198n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 0.200n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50427749
PNG
(CHEMBL2324924)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cncc4nccn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-3-4-22(15-21(20)6-8-25-17-33-18-27-34-9-10-38(25)27)28(39)35-24-7-5-23(26(16-24)29(30,31)32)19-37-13-11-36(2)12-14-37/h3-5,7,9-10,15-18H,11-14,19H2,1-2H3,(H,35,39)
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n/an/a 0.200n/an/an/an/an/an/a



Cyclofluidic Ltd

Curated by ChEMBL


Assay Description
Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 ...


J Med Chem 56: 3033-47 (2013)


Article DOI: 10.1021/jm400099d
BindingDB Entry DOI: 10.7270/Q24T6KPD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/a<0.200n/an/an/an/a7.425



ARIAD Pharmaceuticals Inc



Assay Description
Inhibition of wild-type Abl and Abl T315I kinase activity was measured in a homogeneous time-resolved fluorescence resonance energy transfer (TR-FRET...


Chem Biol Drug Des 70: 171-81 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00556.x
BindingDB Entry DOI: 10.7270/Q228063T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223085
PNG
(Butyl 4-(6-((5-((2-chloro-6-methylphenyl)carbamoyl...)
Show SMILES CCCCOC(=O)N1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
Show InChI InChI=1S/C25H30ClN7O3S/c1-4-5-13-36-25(35)33-11-9-32(10-12-33)21-14-20(28-17(3)29-21)30-24-27-15-19(37-24)23(34)31-22-16(2)7-6-8-18(22)26/h6-8,14-15H,4-5,9-13H2,1-3H3,(H,31,34)(H,27,28,29,30)
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n/an/a 0.201n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223104
PNG
(2-((6-((1-Acryloylpyrrolidin-3-yl)amino)-2-methylp...)
Show SMILES Cc1nc(NC2CCN(C2)C(=O)C=C)cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)n1
Show InChI InChI=1/C23H24ClN7O2S/c1-4-20(32)31-9-8-15(12-31)28-18-10-19(27-14(3)26-18)29-23-25-11-17(34-23)22(33)30-21-13(2)6-5-7-16(21)24/h4-7,10-11,15H,1,8-9,12H2,2-3H3,(H,30,33)(H2,25,26,27,28,29)
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n/an/a 0.205n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490887
PNG
(CHEMBL2347726)
Show SMILES CCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCOCC3)sc2c1
Show InChI InChI=1S/C22H26N4O3S/c1-2-29-19-6-4-3-5-17(19)16-7-8-18-20(15-16)30-22(24-18)25-21(27)23-9-10-26-11-13-28-14-12-26/h3-8,15H,2,9-14H2,1H3,(H2,23,24,25,27)
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n/an/a 0.230n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223094
PNG
(Methyl 3-(6-((5-((2-chloro-6-methylphenyl)carbamoy...)
Show SMILES COC(=O)N1CCC(C1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
Show InChI InChI=1/C22H23ClN6O3S/c1-12-5-4-6-15(23)19(12)28-20(30)17-10-24-21(33-17)27-18-9-16(25-13(2)26-18)14-7-8-29(11-14)22(31)32-3/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,28,30)(H,24,25,26,27)
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n/an/a 0.233n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223084
PNG
(Allyl 4-(6-((5-((2-chloro-6-methylphenyl)carbamoyl...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CC1)C(=O)OCC=C
Show InChI InChI=1S/C24H26ClN7O3S/c1-4-12-35-24(34)32-10-8-31(9-11-32)20-13-19(27-16(3)28-20)29-23-26-14-18(36-23)22(33)30-21-15(2)6-5-7-17(21)25/h4-7,13-14H,1,8-12H2,2-3H3,(H,30,33)(H,26,27,28,29)
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n/an/a 0.235n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223083
PNG
(Isopropyl 4-(6-((5-((2-chloro-6-methylphenyl)carba...)
Show SMILES CC(C)OC(=O)N1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
Show InChI InChI=1S/C24H28ClN7O3S/c1-14(2)35-24(34)32-10-8-31(9-11-32)20-12-19(27-16(4)28-20)29-23-26-13-18(36-23)22(33)30-21-15(3)6-5-7-17(21)25/h5-7,12-14H,8-11H2,1-4H3,(H,30,33)(H,26,27,28,29)
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n/an/a 0.241n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223105
PNG
(N-(2-chloro-6-methylphenyl)-2-((2-methyl-6-((1-pro...)
Show SMILES CCC(=O)N1CCC(C1)Nc1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
Show InChI InChI=1/C23H26ClN7O2S/c1-4-20(32)31-9-8-15(12-31)28-18-10-19(27-14(3)26-18)29-23-25-11-17(34-23)22(33)30-21-13(2)6-5-7-16(21)24/h5-7,10-11,15H,4,8-9,12H2,1-3H3,(H,30,33)(H2,25,26,27,28,29)
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n/an/a 0.243n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223089
PNG
(2-Chloroethyl 4-(6-((5-((2-chloro-6-methylphenyl)c...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CC1)C(=O)OCCCl
Show InChI InChI=1S/C23H25Cl2N7O3S/c1-14-4-3-5-16(25)20(14)30-21(33)17-13-26-22(36-17)29-18-12-19(28-15(2)27-18)31-7-9-32(10-8-31)23(34)35-11-6-24/h3-5,12-13H,6-11H2,1-2H3,(H,30,33)(H,26,27,28,29)
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n/an/a 0.248n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223095
PNG
(Ethyl 3-(6-((5-((2-chloro-6-methylphenyl)carbamoyl...)
Show SMILES CCOC(=O)N1CCC(C1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
Show InChI InChI=1/C23H25ClN6O3S/c1-4-33-23(32)30-9-8-15(12-30)17-10-19(27-14(3)26-17)28-22-25-11-18(34-22)21(31)29-20-13(2)6-5-7-16(20)24/h5-7,10-11,15H,4,8-9,12H2,1-3H3,(H,29,31)(H,25,26,27,28)
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n/an/a 0.249n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/a 0.260n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223087
PNG
(Phenyl 4-(6-((5-((2-chloro-6-methylphenyl)carbamoy...)
Show SMILES Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(nc(C)n2)N2CCN(CC2)C(=O)Oc2ccccc2)s1
Show InChI InChI=1S/C27H26ClN7O3S/c1-17-7-6-10-20(28)24(17)33-25(36)21-16-29-26(39-21)32-22-15-23(31-18(2)30-22)34-11-13-35(14-12-34)27(37)38-19-8-4-3-5-9-19/h3-10,15-16H,11-14H2,1-2H3,(H,33,36)(H,29,30,31,32)
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n/an/a 0.277n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223102
PNG
(N-(2-chloro-6-methylphenyl)-2-((2-methyl-6-((1-(me...)
Show SMILES Cc1nc(NC2CCN(C2)S(C)(=O)=O)cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)n1
Show InChI InChI=1/C21H24ClN7O3S2/c1-12-5-4-6-15(22)19(12)28-20(30)16-10-23-21(33-16)27-18-9-17(24-13(2)25-18)26-14-7-8-29(11-14)34(3,31)32/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,28,30)(H2,23,24,25,26,27)
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n/an/a 0.293n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM213578
PNG
(US9278981, 170)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1/C21H18ClF2N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/s2
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n/an/a<0.300n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...


J Med Chem 61: 8120-8135 (2018)

More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50490923
PNG
(CHEMBL2347716)
Show SMILES CCNC(=O)Nc1nc2ccc(cc2s1)-c1ccccc1
Show InChI InChI=1S/C16H15N3OS/c1-2-17-15(20)19-16-18-13-9-8-12(10-14(13)21-16)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H2,17,18,19,20)
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n/an/a 0.310n/an/an/an/an/an/a



Korea Institute of Science and Technology (KAIST)

Curated by ChEMBL


Assay Description
Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (unknown origin) using [gamma-33P]ATP as substrate by radiometric kinase...


J Med Chem 56: 3531-45 (2013)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/a 0.330n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425780
PNG
(CHEMBL2316582)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
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n/an/a 0.340n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type ABL1 expressed in insect cells after 30 mins by FRET assay


J Med Chem 56: 879-94 (2013)


Article DOI: 10.1021/jm301581y
BindingDB Entry DOI: 10.7270/Q2V40WH7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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/a 0.370n/an/an/an/an/an/a



The First Affiliated Hospital of Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ABL using peptide substrate EAIYAAPFAKKK in presence of [33-P]ATP by kinase hotspot assay


Eur J Med Chem 126: 476-490 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.052
BindingDB Entry DOI: 10.7270/Q2445PQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(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/a 0.370n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of ABL autophosphorylation


J Med Chem 53: 4701-19 (2010)


Article DOI: 10.1021/jm100395q
BindingDB Entry DOI: 10.7270/Q27P8ZKX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50317233
PNG
((E)-4-(2,4-dichloro-5-methoxyphenylamino)-6-methox...)
Show SMILES COc1cc(Nc2c(cnc3cc(\C=C\CCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C27H29Cl2N5O2/c1-33-8-10-34(11-9-33)7-5-4-6-18-12-23-20(13-25(18)35-2)27(19(16-30)17-31-23)32-24-15-26(36-3)22(29)14-21(24)28/h4,6,12-15,17H,5,7-11H2,1-3H3,(H,31,32)/b6-4+
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 20: 2924-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.025
BindingDB Entry DOI: 10.7270/Q2J38SR1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM213594
PNG
(US9278981, 186)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1/C21H18F3N5O2S/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...


J Med Chem 61: 8120-8135 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50368552
PNG
(CHEMBL4161036)
Show SMILES CN1CCN(Cc2cc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cnccn34)cc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-3-4-23(15-22(20)5-6-26-17-34-27-18-33-7-8-38(26)27)28(39)35-25-14-21(13-24(16-25)29(30,31)32)19-37-11-9-36(2)10-12-37/h3-4,7-8,13-18H,9-12,19H2,1-2H3,(H,35,39)
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n/an/a 0.400n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay


J Med Chem 61: 7977-7990 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50427748
PNG
(CHEMBL2324925)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cnccn45)n(C)n3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C26H26F3N9O/c1-35-9-11-37(12-10-35)17-18-3-4-19(13-22(18)26(27,28)29)32-25(39)33-23-14-20(36(2)34-23)5-6-21-15-31-24-16-30-7-8-38(21)24/h3-4,7-8,13-16H,9-12,17H2,1-2H3,(H2,32,33,34,39)
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n/an/a 0.400n/an/an/an/an/an/a



Cyclofluidic Ltd

Curated by ChEMBL


Assay Description
Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 ...


J Med Chem 56: 3033-47 (2013)


Article DOI: 10.1021/jm400099d
BindingDB Entry DOI: 10.7270/Q24T6KPD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223086
PNG
(Isobutyl 4-(6-((5-((2-chloro-6-methylphenyl)carbam...)
Show SMILES CC(C)COC(=O)N1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
Show InChI InChI=1S/C25H30ClN7O3S/c1-15(2)14-36-25(35)33-10-8-32(9-11-33)21-12-20(28-17(4)29-21)30-24-27-13-19(37-24)23(34)31-22-16(3)6-5-7-18(22)26/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,31,34)(H,27,28,29,30)
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n/an/a 0.440n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50025052
PNG
(CHEMBL517256)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(CCC#N)nc12
Show InChI InChI=1S/C26H27N6OP/c1-18-7-5-8-19(2)22(18)14-16-32-17-28-24-25(30-23(9-6-15-27)31-26(24)32)29-20-10-12-21(13-11-20)34(3,4)33/h5,7-8,10-14,16-17H,6,9H2,1-4H3,(H,29,30,31)/b16-14+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244569
PNG
(AP24283 | CHEMBL510893 | N-(4-(dimethylphosphoryl)...)
Show SMILES Cc1ccc2[nH]ncc2c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)ncnc12
Show InChI InChI=1S/C23H22N7OP/c1-15-4-9-20-19(12-27-29-20)18(15)10-11-30-14-26-21-22(24-13-25-23(21)30)28-16-5-7-17(8-6-16)32(2,3)31/h4-14H,1-3H3,(H,27,29)(H,24,25,28)/b11-10+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50025051
PNG
(CHEMBL461768)
Show SMILES CN1CCC(CC1)c1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C29H35N6OP/c1-20-7-6-8-21(2)25(20)15-18-35-19-30-26-28(31-23-9-11-24(12-10-23)37(4,5)36)32-27(33-29(26)35)22-13-16-34(3)17-14-22/h6-12,15,18-19,22H,13-14,16-17H2,1-5H3,(H,31,32,33)/b18-15+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM223096
PNG
(Isopropyl 3-(6-((5-((2-chloro-6-methylphenyl)carba...)
Show SMILES CC(C)OC(=O)N1CCC(C1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
Show InChI InChI=1/C24H27ClN6O3S/c1-13(2)34-24(33)31-9-8-16(12-31)18-10-20(28-15(4)27-18)29-23-26-11-19(35-23)22(32)30-21-14(3)6-5-7-17(21)25/h5-7,10-11,13,16H,8-9,12H2,1-4H3,(H,30,32)(H,26,27,28,29)
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n/an/a 0.499n/an/an/an/a7.525



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
ABL activity assays were performed in 384-well plate using the FRET-based Z'-Lyteassay system and Tyr-2 peptide substrate according to the manufa...


Chem Biol Drug Des 89: 420-427 (2017)


Article DOI: 10.1111/cbdd.12863
BindingDB Entry DOI: 10.7270/Q29C6W98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50459091
PNG
(ABL-001 | ABL001 | ABL001-NX | ASCIMINIB | Ascimin...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...


J Med Chem 61: 8120-8135 (2018)

More data for this
Ligand-Target Pair
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