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Compile Data Set for Download or QSAR

Found 10 hits of ph data with Target = 'Tyrosine-protein kinase ABL1'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM81734
PNG
(PPY-A)
Show SMILES COc1ccccc1-c1c[nH]c2ncc(cc12)-c1cncc(c1)C(=O)N(C)C
Show InChI InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)
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Article
PubMed
n/an/a 20n/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))
BDBM81735
PNG
(PPY-B)
Show SMILES COc1ccccc1-c1c[nH]c2ncc(cc12)-c1cccc(c1)C(=O)N(C)C
Show InChI InChI=1S/C23H21N3O2/c1-26(2)23(27)16-8-6-7-15(11-16)17-12-19-20(14-25-22(19)24-13-17)18-9-4-5-10-21(18)28-3/h4-14H,1-3H3,(H,24,25)
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n/an/a 7n/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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM81736
PNG
(PPY-C)
Show SMILES COc1ccccc1-c1c[nH]c2ncc(cc12)-c1cccc(NC(C)=O)c1
Show InChI InChI=1S/C22H19N3O2/c1-14(26)25-17-7-5-6-15(10-17)16-11-19-20(13-24-22(19)23-12-16)18-8-3-4-9-21(18)27-2/h3-13H,1-2H3,(H,23,24)(H,25,26)
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n/an/a 110n/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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/a 160n/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))
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))
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 1.90E+3n/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))
BDBM81374
PNG
(BODIPY-labeled probe, 4a)
Show SMILES Cc1cc(C)n2B(F)[N+]3=C(CCC(=O)NCCCCC(=O)NCCOc4ccc(Nc5ncnc(n5)-c5cccnc5Nc5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5C)cc4)C=CC3=Cc12
Show InChI InChI=1S/C50H49BF5N11O4/c1-31-12-13-37(62-48(70)34-8-6-9-35(27-34)50(52,53)54)28-42(31)64-46-41(10-7-23-59-46)47-60-30-61-49(65-47)63-36-14-19-40(20-15-36)71-25-24-58-44(68)11-4-5-22-57-45(69)21-18-38-16-17-39-29-43-32(2)26-33(3)66(43)51(55,56)67(38)39/h6-10,12-17,19-20,23,26-30H,4-5,11,18,21-22,24-25H2,1-3H3,(H,57,69)(H,58,68)(H,59,64)(H,62,70)(H,60,61,63,65)/q+1
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n/an/an/a 9.90n/an/an/a7.5n/a



University of Washington



Assay Description
In vitro activity assay using various kinases.


Chem Biol 17: 195-206 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.008
BindingDB Entry DOI: 10.7270/Q2833QG7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM81375
PNG
(Amine compound, 12a)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc1ncccc1-c1ncnc(Nc2ccc(OCCNC(=O)COCCOCCOCCOCCN)cc2)n1
Show InChI InChI=1S/C41H46F3N9O7/c1-28-7-8-32(50-39(55)29-4-2-5-30(24-29)41(42,43)44)25-35(28)52-37-34(6-3-14-47-37)38-48-27-49-40(53-38)51-31-9-11-33(12-10-31)60-17-15-46-36(54)26-59-23-22-58-21-20-57-19-18-56-16-13-45/h2-12,14,24-25,27H,13,15-23,26,45H2,1H3,(H,46,54)(H,47,52)(H,50,55)(H,48,49,51,53)
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n/an/a 6.60n/an/an/an/a7.5n/a



University of Washington



Assay Description
In vitro activity assay using various kinases.


Chem Biol 17: 195-206 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.008
BindingDB Entry DOI: 10.7270/Q2833QG7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM81376
PNG
(Amine compound, 13a)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc1ncccc1-c1cc(Nc2ccc(OCCNC(=O)COCCOCCOCCOCCN)cc2)ncn1
Show InChI InChI=1S/C42H47F3N8O7/c1-29-7-8-33(52-41(55)30-4-2-5-31(24-30)42(43,44)45)25-36(29)53-40-35(6-3-14-48-40)37-26-38(50-28-49-37)51-32-9-11-34(12-10-32)60-17-15-47-39(54)27-59-23-22-58-21-20-57-19-18-56-16-13-46/h2-12,14,24-26,28H,13,15-23,27,46H2,1H3,(H,47,54)(H,48,53)(H,52,55)(H,49,50,51)
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n/an/a 6.60n/an/an/an/a7.5n/a



University of Washington



Assay Description
In vitro activity assay using various kinases.


Chem Biol 17: 195-206 (2010)


Article DOI: 10.1016/j.chembiol.2010.01.008
BindingDB Entry DOI: 10.7270/Q2833QG7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM93207
PNG
(Kinase inhibitor, 5)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1ccc2nc(Nc3ccc(OCCN)cc3)ncc2c1
Show InChI InChI=1S/C31H26F3N5O2/c1-19-5-7-25(37-29(40)21-3-2-4-23(16-21)31(32,33)34)17-27(19)20-6-12-28-22(15-20)18-36-30(39-28)38-24-8-10-26(11-9-24)41-14-13-35/h2-12,15-18H,13-14,35H2,1H3,(H,37,40)(H,36,38,39)
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n/an/a<2n/an/an/an/a7.525



University of Washington



Assay Description
Fluorescence assay used for determination of catch and release efficiency.


ACS Chem Biol 8: 691-9 (2013)


Article DOI: 10.1021/cb300623a
BindingDB Entry DOI: 10.7270/Q20R9N1X
More data for this
Ligand-Target Pair