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Compile Data Set for Download or QSAR

Found 31 hits of ic50 data for polymerid = 1392,195   
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
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM25117
PNG
(AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
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n/an/a 0.418n/an/an/an/a7.525



PFIZER INC.

US Patent


Assay Description
Axitinib was tested using a Z′-LYTE Screening Protocol (Invitrogen, Carlsbad, Calif.). Axitinib was prepared in 100% DMSO, and added to the rea...


US Patent US9205078 (2015)


BindingDB Entry DOI: 10.7270/Q2K64GVG
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM25117
PNG
(AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
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n/an/a 0.551n/an/an/an/a7.525



PFIZER INC.

US Patent


Assay Description
Axitinib was tested with the Caliper LabChip3000 assay (Caliper Life Science, Hopkinton, Mass.), which is a mobility-shift assay (MSA) that combines ...


US Patent US9205078 (2015)


BindingDB Entry DOI: 10.7270/Q2K64GVG
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(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 1n/an/an/an/an/a25



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206084
PNG
(US9255107, 3)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4[nH]ccc4n3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-19-3-4-21(15-20(19)5-8-24-17-34-27-26(35-24)9-10-33-27)28(39)36-23-7-6-22(25(16-23)29(30,31)32)18-38-13-11-37(2)12-14-38/h3-4,6-7,9-10,15-17H,11-14,18H2,1-2H3,(H,33,34)(H,36,39)
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n/an/a 2.12n/an/an/an/an/a25



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206085
PNG
(US9255107, 5)
Show SMILES CNc1nc2cc(ccn2n1)C#Cc1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H30F3N7O/c1-20-4-6-23(17-22(20)7-5-21-10-11-40-27(16-21)36-29(34-2)37-40)28(41)35-25-9-8-24(26(18-25)30(31,32)33)19-39-14-12-38(3)13-15-39/h4,6,8-11,16-18H,12-15,19H2,1-3H3,(H,34,37)(H,35,41)
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n/an/a 2.28n/an/an/an/an/a25



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206087
PNG
(US9255107, 9)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cn(C)c(n3)-c3ncc([nH]3)C(F)(F)F)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C31H29F6N7O/c1-19-4-5-21(14-20(19)6-9-24-18-43(3)28(39-24)27-38-16-26(41-27)31(35,36)37)29(45)40-23-8-7-22(25(15-23)30(32,33)34)17-44-12-10-42(2)11-13-44/h4-5,7-8,14-16,18H,10-13,17H2,1-3H3,(H,38,41)(H,40,45)
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n/an/a 6.45n/an/an/an/an/a25



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206089
PNG
(US9255107, 19)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccc(nc3)-c3ncc[nH]3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C31H29F3N6O/c1-21-3-6-24(17-23(21)7-4-22-5-10-28(37-19-22)29-35-11-12-36-29)30(41)38-26-9-8-25(27(18-26)31(32,33)34)20-40-15-13-39(2)14-16-40/h3,5-6,8-12,17-19H,13-16,20H2,1-2H3,(H,35,36)(H,38,41)
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n/an/a 6.81n/an/an/an/an/a25



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(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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n/an/a 9n/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)
ABL Mutant (T315I)


(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 9n/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
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM260158
PNG
(US9522910, Table 1 Compound 7: 3-{2-[2-methyl-5-({...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cn3cnc4cc(ccc34)C(O)=O)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C31H28F3N5O3/c1-20-3-4-22(15-21(20)9-10-39-19-35-27-16-23(30(41)42)6-8-28(27)39)29(40)36-25-7-5-24(26(17-25)31(32,33)34)18-38-13-11-37(2)12-14-38/h3-8,15-17,19H,11-14,18H2,1-2H3,(H,36,40)(H,41,42)
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n/an/a<20n/an/an/an/an/an/a



OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA”

US Patent


Assay Description
Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...


US Patent US9522910 (2016)


BindingDB Entry DOI: 10.7270/Q2542MHG
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM260156
PNG
(US9522910, Table 1 Compound 6: 3-{2-[2-methyl-5-({...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nnc4cc(cnn34)C(O)=O)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H26F3N7O3/c1-18-3-4-20(13-19(18)6-8-25-35-36-26-14-22(28(41)42)16-33-39(25)26)27(40)34-23-7-5-21(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-5,7,13-16H,9-12,17H2,1-2H3,(H,34,40)(H,41,42)
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n/an/a<20n/an/an/an/an/an/a



OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA”

US Patent


Assay Description
Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...


US Patent US9522910 (2016)


BindingDB Entry DOI: 10.7270/Q2542MHG
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM260155
PNG
(US9522910, Table 1 Compound 5: 4-methyl-N-{4-[(4-m...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H26F3N7O/c1-19-5-6-21(16-20(19)8-10-26-35-34-25-4-3-11-32-38(25)26)27(39)33-23-9-7-22(24(17-23)28(29,30)31)18-37-14-12-36(2)13-15-37/h3-7,9,11,16-17H,12-15,18H2,1-2H3,(H,33,39)
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n/an/a<20n/an/an/an/an/an/a



OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA”

US Patent


Assay Description
Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...


US Patent US9522910 (2016)


BindingDB Entry DOI: 10.7270/Q2542MHG
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM260154
PNG
(US9522910, Table 1 Compound 4: 3-{2-[2-methyl-5-({...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nnc4cc(ccn34)C(N)=O)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H28F3N7O2/c1-19-3-4-22(15-20(19)6-8-26-36-37-27-16-21(28(34)41)9-10-40(26)27)29(42)35-24-7-5-23(25(17-24)30(31,32)33)18-39-13-11-38(2)12-14-39/h3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H2,34,41)(H,35,42)
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n/an/a<20n/an/an/an/an/an/a



OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA”

US Patent


Assay Description
Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...


US Patent US9522910 (2016)


BindingDB Entry DOI: 10.7270/Q2542MHG
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM260153
PNG
(US9522910, Table 1 Compound 3: 3-{2-[2-methyl-5-({...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nnc4cc(ccn34)C(O)=O)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H27F3N6O3/c1-19-3-4-21(15-20(19)6-8-26-35-36-27-16-22(29(41)42)9-10-39(26)27)28(40)34-24-7-5-23(25(17-24)30(31,32)33)18-38-13-11-37(2)12-14-38/h3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H,34,40)(H,41,42)
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n/an/a<20n/an/an/an/an/an/a



OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA”

US Patent


Assay Description
Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...


US Patent US9522910 (2016)


BindingDB Entry DOI: 10.7270/Q2542MHG
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM260157
PNG
(US9522910, Table 1 Compound 8: 4-fluoro-N-{4-[(4-m...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(c3)C#Cc3nnc4ccccn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H24F4N6O/c1-36-12-14-37(15-13-36)18-21-5-8-22(17-23(21)28(30,31)32)33-27(39)20-6-9-24(29)19(16-20)7-10-26-35-34-25-4-2-3-11-38(25)26/h2-6,8-9,11,16-17H,12-15,18H2,1H3,(H,33,39)
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n/an/a<20n/an/an/an/an/an/a



OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA”

US Patent


Assay Description
Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...


US Patent US9522910 (2016)


BindingDB Entry DOI: 10.7270/Q2542MHG
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM260152
PNG
(US9522910, Table 1 Compound 2: 3-[2-(1H-1,3-benzod...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cn3cnc4ccccc34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H28F3N5O/c1-21-7-8-23(17-22(21)11-12-38-20-34-27-5-3-4-6-28(27)38)29(39)35-25-10-9-24(26(18-25)30(31,32)33)19-37-15-13-36(2)14-16-37/h3-10,17-18,20H,13-16,19H2,1-2H3,(H,35,39)
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n/an/a<20n/an/an/an/an/an/a



OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA”

US Patent


Assay Description
Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...


US Patent US9522910 (2016)


BindingDB Entry DOI: 10.7270/Q2542MHG
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM260151
PNG
(US9522910, Table 1 Compound 1: 4-methyl-N-{4-[(4-m...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nnc4ccccn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39)
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n/an/a<20n/an/an/an/an/an/a



OBSHCHESTVO S OGRANICHENNOY OTVETSTVENNOSTYOU “FUSION PHARMA”

US Patent


Assay Description
Kinase activity and inhibition was measured by established protocols (see e.g. Braunwalder et al., A Solid-Phase Assay for the Determination of Prote...


US Patent US9522910 (2016)


BindingDB Entry DOI: 10.7270/Q2542MHG
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206086
PNG
(US9255107, 6)
Show SMILES CN(C)c1nc2cc(ccn2n1)C#Cc1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C31H32F3N7O/c1-21-5-7-24(18-23(21)8-6-22-11-12-41-28(17-22)36-30(37-41)38(2)3)29(42)35-26-10-9-25(27(19-26)31(32,33)34)20-40-15-13-39(4)14-16-40/h5,7,9-12,17-19H,13-16,20H2,1-4H3,(H,35,42)
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n/an/a 39.4n/an/an/an/an/a25



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(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 41n/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
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM206088
PNG
(US9255107, 18)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccc(nc3)-c3ncc([nH]3)C(F)(F)F)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C32H28F6N6O/c1-20-3-6-23(15-22(20)7-4-21-5-10-27(39-17-21)29-40-18-28(42-29)32(36,37)38)30(45)41-25-9-8-24(26(16-25)31(33,34)35)19-44-13-11-43(2)12-14-44/h3,5-6,8-10,15-18H,11-14,19H2,1-2H3,(H,40,42)(H,41,45)
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n/an/a 57.9n/an/an/an/an/a25



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM50294011
PNG
((E)-3-(2-(6-(Cyclopropylamino)-9H-purin-9-yl)vinyl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(\C=C\n3cnc4c(NC5CC5)ncnc34)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H25F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26(37-22-5-6-22)33-14-34-27(25)39)28(41)38-23-10-21(29(30,31)32)11-24(12-23)40-13-18(2)35-15-40/h3-4,7-16,22H,5-6H2,1-2H3,(H,38,41)(H,33,34,37)/b8-7+
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n/an/a 478n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



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


Chem Biol Drug Des 75: 18-28 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00905.x
BindingDB Entry DOI: 10.7270/Q2MC8XHX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (T315I)


(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 700n/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)
ABL Mutant (T315I)


(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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US Patent
n/an/a>1.00E+3n/an/an/an/an/a25



NANJING SANHOME PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Serially diluting the compound of the present invention from 1 uM initial concentration in three-fold fashion and formulating 10 concentrations (50.8...


US Patent US9255107 (2016)


BindingDB Entry DOI: 10.7270/Q22806F9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (T315I)


(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>5.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



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


Chem Biol Drug Des 75: 18-28 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00905.x
BindingDB Entry DOI: 10.7270/Q2MC8XHX
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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n/an/a>5.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



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


Chem Biol Drug Des 75: 18-28 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00905.x
BindingDB Entry DOI: 10.7270/Q2MC8XHX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM50244526
PNG
(9-(2-(1H-indol-4-yl)vinyl)-N-(4-(dimethylphosphory...)
Show SMILES CP(C)(=O)c1ccc(Nc2ncnc3n(\C=C\c4cccc5[nH]ccc45)cnc23)cc1
Show InChI InChI=1S/C23H21N6OP/c1-31(2,30)18-8-6-17(7-9-18)28-22-21-23(26-14-25-22)29(15-27-21)13-11-16-4-3-5-20-19(16)10-12-24-20/h3-15,24H,1-2H3,(H,25,26,28)/b13-11+
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n/an/a>5.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



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


Chem Biol Drug Des 75: 18-28 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00905.x
BindingDB Entry DOI: 10.7270/Q2MC8XHX
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM50244430
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)ncnc12
Show InChI InChI=1S/C23H24N5OP/c1-16-6-5-7-17(2)20(16)12-13-28-15-26-21-22(24-14-25-23(21)28)27-18-8-10-19(11-9-18)30(3,4)29/h5-15H,1-4H3,(H,24,25,27)/b13-12+
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n/an/a 8.90E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



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


Chem Biol Drug Des 75: 18-28 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00905.x
BindingDB Entry DOI: 10.7270/Q2MC8XHX
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM50293992
PNG
((E)-3-(2-(Purin-9-yl)vinyl)-4-methyl-N-(3-(4-methy...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(\C=C\n3cnc4cncnc34)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H20F3N7O/c1-16-3-4-19(7-18(16)5-6-35-15-33-23-11-30-13-31-24(23)35)25(37)34-21-8-20(26(27,28)29)9-22(10-21)36-12-17(2)32-14-36/h3-15H,1-2H3,(H,34,37)/b6-5+
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n/an/a 1.00E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



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


Chem Biol Drug Des 75: 18-28 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00905.x
BindingDB Entry DOI: 10.7270/Q2MC8XHX
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(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>1.00E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



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


Chem Biol Drug Des 75: 18-28 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00905.x
BindingDB Entry DOI: 10.7270/Q2MC8XHX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL Mutant (T315I)


(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>3.00E+4n/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)
ABL Mutant (T315I)


(Homo sapiens (human))
BDBM50244527
PNG
(9-(2-(1H-indazol-4-yl)vinyl)-N-(4-(dimethylphospho...)
Show SMILES CP(C)(=O)c1ccc(Nc2ncnc3n(\C=C\c4cccc5[nH]ncc45)cnc23)cc1
Show InChI InChI=1S/C22H20N7OP/c1-31(2,30)17-8-6-16(7-9-17)27-21-20-22(24-13-23-21)29(14-25-20)11-10-15-4-3-5-19-18(15)12-26-28-19/h3-14H,1-2H3,(H,26,28)(H,23,24,27)/b11-10+
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n/an/a>5.00E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals Inc



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


Chem Biol Drug Des 75: 18-28 (2010)


Article DOI: 10.1111/j.1747-0285.2009.00905.x
BindingDB Entry DOI: 10.7270/Q2MC8XHX
More data for this
Ligand-Target Pair