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Compile Data Set for Download or QSAR

Found 3345 hits Enz. Inhib. hit(s) with Target = 'Bcr/Abl fusion protein'   
Target
(Institution)
LigandTarget
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
Bcr/Abl fusion protein


(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=1S/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-/m0/s1
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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


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(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 ...


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(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


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(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


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(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 ...


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(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


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(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


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(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


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 0.5n/an/an/an/an/an/a



Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of ABL1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50300026
PNG
((S)-1-Acryloyl-N-[4-(3-chloro-2-fluorophenylamino)...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1NC(=O)[C@@H]1CCCN1C(=O)C=C
Show InChI InChI=1S/C25H25ClFN5O4/c1-3-22(33)32-9-5-8-20(32)25(34)31-19-12-15-18(13-21(19)36-11-10-35-2)28-14-29-24(15)30-17-7-4-6-16(26)23(17)27/h3-4,6-7,12-14,20H,1,5,8-11H2,2H3,(H,31,34)(H,28,29,30)/t20-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Hanmi Research Center

Curated by ChEMBL


Assay Description
Inhibition of Abl1


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM213579
PNG
(US9278981, 171)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncc(F)c1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1/C22H18ClF3N4O3/c23-22(25,26)33-18-3-1-16(2-4-18)29-21(32)14-8-19(13-7-15(24)11-27-9-13)20(28-10-14)30-6-5-17(31)12-30/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)/t17-/s2
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US Patent
n/an/a 0.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test compounds were resuspended in DMSO at a concentration of 10 mM. A serial three-fold dilution of each compound with DMSO was performed in 384-wel...


US Patent US9278981 (2016)

More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(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<0.5n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



Assay Description
In vitro kinase assay using Abl, Abl T315I or Src kinase.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(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 0.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test compounds were resuspended in DMSO at a concentration of 10 mM. A serial three-fold dilution of each compound with DMSO was performed in 384-wel...


US Patent US9278981 (2016)

More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50244666
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(Oc3cccnc3)nc12
Show InChI InChI=1S/C28H27N6O2P/c1-19-7-5-8-20(2)24(19)14-16-34-18-30-25-26(31-21-10-12-23(13-11-21)37(3,4)35)32-28(33-27(25)34)36-22-9-6-15-29-17-22/h5-18H,1-4H3,(H,31,32,33)/b16-14+
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n/an/a 0.5n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM82130
PNG
(Dasatinib)
Show SMILES Cc1nc(cc(n1)N1CCN(CCO)CC1)N=C1NCC(S1)C(=O)Nc1c(C)cccc1Cl
Show InChI InChI=1S/C22H28ClN7O2S/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/h3-5,12,17,31H,6-11,13H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a<0.5n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



Assay Description
In vitro kinase assay using Abl, Abl T315I or Src kinase.


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50425791
PNG
(CHEMBL2316583)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3cccc(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H25F3N6O/c1-36-9-11-37(12-10-36)18-22-7-8-24(15-25(22)28(29,30)31)34-27(38)21-4-2-3-19(13-21)5-6-20-14-23-17-33-35-26(23)32-16-20/h2-4,7-8,13-17H,9-12,18H2,1H3,(H,34,38)(H,32,33,35)
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n/an/a 0.580n/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


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(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 0.600n/an/an/an/an/an/a



Cyclofluidic Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Abl1 kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(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 0.700n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test compounds were resuspended in DMSO at a concentration of 10 mM. A serial three-fold dilution of each compound with DMSO was performed in 384-wel...


US Patent US9278981 (2016)

More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50425787
PNG
(CHEMBL2316869)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]nc(C)c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H29F3N6O/c1-19-4-6-23(15-22(19)7-5-21-14-26-20(2)36-37-28(26)34-17-21)29(40)35-25-9-8-24(27(16-25)30(31,32)33)18-39-12-10-38(3)11-13-39/h4,6,8-9,14-17H,10-13,18H2,1-3H3,(H,35,40)(H,34,36,37)
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n/an/a 0.75n/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


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM6096
PNG
(3-quinolinecarbonitrile 24 | 4-[(2,4-Dichloro-5-me...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCC4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C27H30Cl2N4O3/c1-33-8-6-17(7-9-33)5-4-10-36-26-13-22-19(11-25(26)35-3)27(18(15-30)16-31-22)32-23-14-24(34-2)21(29)12-20(23)28/h11-14,16-17H,4-10H2,1-3H3,(H,31,32)
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n/an/a 0.780n/an/an/an/a7.527



Wyeth Research



Assay Description
Kinase assays were performed using the europium/APC detection format (LANCE, Perkin Elmer). HTRF is based on the proximity of europium cryptate (dono...


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM213595
PNG
(US9278981, 187)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncc(F)c1)C(=O)Nc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1/C22H18F4N4O2S/c23-15-7-13(9-27-11-15)19-8-14(10-28-20(19)30-6-5-17(31)12-30)21(32)29-16-1-3-18(4-2-16)33-22(24,25)26/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)/t17-/s2
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n/an/a 0.800n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test compounds were resuspended in DMSO at a concentration of 10 mM. A serial three-fold dilution of each compound with DMSO was performed in 384-wel...


US Patent US9278981 (2016)

More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50425788
PNG
(CHEMBL2316586)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(c3)C#Cc3cnc4[nH]ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H24ClF3N6O/c1-37-8-10-38(11-9-37)17-21-4-6-23(14-24(21)28(30,31)32)35-27(39)20-5-7-25(29)19(13-20)3-2-18-12-22-16-34-36-26(22)33-15-18/h4-7,12-16H,8-11,17H2,1H3,(H,35,39)(H,33,34,36)
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n/an/a 0.830n/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


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50425786
PNG
(CHEMBL2316870)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]nc(C5CC5)c4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C32H31F3N6O/c1-20-3-5-24(16-23(20)6-4-21-15-27-29(22-7-8-22)38-39-30(27)36-18-21)31(42)37-26-10-9-25(28(17-26)32(33,34)35)19-41-13-11-40(2)12-14-41/h3,5,9-10,15-18,22H,7-8,11-14,19H2,1-2H3,(H,37,42)(H,36,38,39)
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n/an/a 0.840n/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


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM213626
PNG
(US9278981, 218)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncc(F)c1)C(=O)Nc1ccc(SC(F)(F)Cl)cc1
Show InChI InChI=1/C22H18ClF3N4O2S/c23-22(25,26)33-18-3-1-16(2-4-18)29-21(32)14-8-19(13-7-15(24)11-27-9-13)20(28-10-14)30-6-5-17(31)12-30/h1-4,7-11,17,31H,5-6,12H2,(H,29,32)/t17-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test compounds were resuspended in DMSO at a concentration of 10 mM. A serial three-fold dilution of each compound with DMSO was performed in 384-wel...


US Patent US9278981 (2016)

More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM213686
PNG
(US9278981, 278)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(cc1)C(F)(F)C(F)(F)Cl
Show InChI InChI=1/C22H18ClF4N5O2/c23-22(26,27)21(24,25)15-1-3-16(4-2-15)31-20(34)13-7-18(14-8-28-12-29-9-14)19(30-10-13)32-6-5-17(33)11-32/h1-4,7-10,12,17,33H,5-6,11H2,(H,31,34)/t17-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test compounds were resuspended in DMSO at a concentration of 10 mM. A serial three-fold dilution of each compound with DMSO was performed in 384-wel...


US Patent US9278981 (2016)

More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50299218
PNG
(8-(2-Methoxyphenyl)-1-methyl-7-(2'-methyl-5'-hydro...)
Show SMILES COc1ccccc1-n1c(cn2c1nc1n(C)c(=O)[nH]c(=O)c21)-c1cc(O)ccc1C
Show InChI InChI=1S/C22H19N5O4/c1-12-8-9-13(28)10-14(12)16-11-26-18-19(25(2)22(30)24-20(18)29)23-21(26)27(16)15-6-4-5-7-17(15)31-3/h4-11,28H,1-3H3,(H,24,29,30)
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n/an/a 0.920n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50427747
PNG
(CHEMBL2324926)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cccnn45)n(C)n3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C26H26F3N9O/c1-35-10-12-37(13-11-35)17-18-5-6-19(14-22(18)26(27,28)29)32-25(39)33-23-15-20(36(2)34-23)7-8-21-16-30-24-4-3-9-31-38(21)24/h3-6,9,14-16H,10-13,17H2,1-2H3,(H2,32,33,34,39)
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n/an/a 1n/an/an/an/an/an/a



Cyclofluidic Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Abl1 kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50329427
PNG
(5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-c...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
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n/an/a>1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of ABL


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(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 1n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


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



Cyclofluidic Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Abl1 kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 1.10n/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against v-Abl tyrosine kinase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 1.10n/an/an/an/a7.527



Wyeth Research



Assay Description
Kinase assays were performed using the europium/APC detection format (LANCE, Perkin Elmer). HTRF is based on the proximity of europium cryptate (dono...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM213665
PNG
(US9278981, 257)
Show SMILES OC[C@@H]1CCN(C[C@@H]1O)c1ncc(cc1-c1cncnc1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1/C23H22ClF2N5O4/c24-23(25,26)35-18-3-1-17(2-4-18)30-22(34)15-7-19(16-8-27-13-28-9-16)21(29-10-15)31-6-5-14(12-32)20(33)11-31/h1-4,7-10,13-14,20,32-33H,5-6,11-12H2,(H,30,34)/t14-,20-/s2
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n/an/a 1.10n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test compounds were resuspended in DMSO at a concentration of 10 mM. A serial three-fold dilution of each compound with DMSO was performed in 384-wel...


US Patent US9278981 (2016)

More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 1.10n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of wild type Abl


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50392791
PNG
(CHEMBL2151321 | US8486966, 1)
Show SMILES CC(C)Oc1cc(n[nH]1)-n1cnc2ccc(N[C@@H](C)c3ccc(F)cn3)nc12
Show InChI InChI=1S/C19H20FN7O/c1-11(2)28-18-8-17(25-26-18)27-10-22-15-6-7-16(24-19(15)27)23-12(3)14-5-4-13(20)9-21-14/h4-12H,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Abl


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl1


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM213705
PNG
(US9278981, 297)
Show SMILES Cc1ncncc1-c1cc(ccc1N1C[C@H](O)[C@@H](O)C1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1/C23H21ClF2N4O4/c1-13-18(9-27-12-28-13)17-8-14(2-7-19(17)30-10-20(31)21(32)11-30)22(33)29-15-3-5-16(6-4-15)34-23(24,25)26/h2-9,12,20-21,31-32H,10-11H2,1H3,(H,29,33)/t20-,21-/s2
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n/an/a 1.30n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test compounds were resuspended in DMSO at a concentration of 10 mM. A serial three-fold dilution of each compound with DMSO was performed in 384-wel...


US Patent US9278981 (2016)

More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM213589
PNG
(US9278981, 181)
Show SMILES CN(CCO)c1ncc(cc1-c1cncc(c1)C#N)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C22H18ClF2N5O3/c1-30(6-7-31)20-19(15-8-14(10-26)11-27-12-15)9-16(13-28-20)21(32)29-17-2-4-18(5-3-17)33-22(23,24)25/h2-5,8-9,11-13,31H,6-7H2,1H3,(H,29,32)
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n/an/a 1.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test compounds were resuspended in DMSO at a concentration of 10 mM. A serial three-fold dilution of each compound with DMSO was performed in 384-wel...


US Patent US9278981 (2016)

More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50303222
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-(4-(3,4,5-trihyd...)
Show SMILES Cn1c2nc(Nc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C26H24Cl2N4O7/c1-32-23-12(9-15(24(32)37)19-16(27)3-2-4-17(19)28)10-29-26(31-23)30-13-5-7-14(8-6-13)38-25-22(36)21(35)20(34)18(11-33)39-25/h2-10,18,20-22,25,33-36H,11H2,1H3,(H,29,30,31)
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n/an/a 1.40n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Abl


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50425782
PNG
(CHEMBL2316580)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4n(C)ncc4c3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H29F3N6O/c1-20-4-6-23(15-22(20)7-5-21-14-25-18-35-38(3)28(25)34-17-21)29(40)36-26-9-8-24(27(16-26)30(31,32)33)19-39-12-10-37(2)11-13-39/h4,6,8-9,14-18H,10-13,19H2,1-3H3,(H,36,40)
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n/an/a 1.5n/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


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50244623
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(nc12)-n1ccnc1
Show InChI InChI=1S/C26H26N7OP/c1-18-6-5-7-19(2)22(18)12-14-32-17-28-23-24(29-20-8-10-21(11-9-20)35(3,4)34)30-26(31-25(23)32)33-15-13-27-16-33/h5-17H,1-4H3,(H,29,30,31)/b14-12+
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n/an/a 1.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50244664
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES COCCOc1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C26H30N5O3P/c1-18-7-6-8-19(2)22(18)13-14-31-17-27-23-24(29-26(30-25(23)31)34-16-15-33-3)28-20-9-11-21(12-10-20)35(4,5)32/h6-14,17H,15-16H2,1-5H3,(H,28,29,30)/b14-13+
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n/an/a 1.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50322533
PNG
(3-(2-(6-amino-9H-purin-9-yl)vinyl)-4-methyl-N-(3-(...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(\C=C\n3cnc4c(N)ncnc34)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H21F3N8O/c1-15-3-4-18(7-17(15)5-6-36-14-34-22-23(30)31-12-32-24(22)36)25(38)35-20-8-19(26(27,28)29)9-21(10-20)37-11-16(2)33-13-37/h3-14H,1-2H3,(H,35,38)(H2,30,31,32)/b6-5+
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n/an/a 1.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL after 1 hr by TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50427750
PNG
(CHEMBL2324923)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cncc5nccn45)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)5-6-21-15-30-16-24-31-7-8-38(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 1.60n/an/an/an/an/an/a



Cyclofluidic Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Abl1 kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Bcr/Abl fusion protein


(Homo sapiens (Human))
BDBM50244624
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES COc1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C24H26N5O2P/c1-16-7-6-8-17(2)20(16)13-14-29-15-25-21-22(27-24(31-3)28-23(21)29)26-18-9-11-19(12-10-18)32(4,5)30/h6-15H,1-5H3,(H,26,27,28)/b14-13+
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n/an/a 1.80n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Citation and Details
More data for this
Ligand-Target Pair
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