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Compile Data Set for Download or QSAR

Found 68 hits Enz. Inhib. hit(s) with Target = 'ABL Mutant (T315I)'   
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))		BDBM332698
PNG
(US10196378, Compound C01)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C27H29F3N6O3/c1-31-25(37)24-16-22(9-10-32-24)39-21-7-5-19(6-8-21)33-26(38)34-20-4-3-18(23(15-20)27(28,29)30)17-36-13-11-35(2)12-14-36/h3-10,15-16H,11-14,17H2,1-2H3,(H,31,37)(H2,33,34,38)
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<1n/an/an/an/an/an/an/an/a



The Regents of the University of Michigan

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.

US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM332699
PNG
(US10196378, Compound C02)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C25H26F3N5O2/c1-32-12-14-33(15-13-32)17-18-2-3-20(16-23(18)25(26,27)28)31-24(34)30-19-4-6-21(7-5-19)35-22-8-10-29-11-9-22/h2-11,16H,12-15,17H2,1H3,(H2,30,31,34)
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<1n/an/an/an/an/an/an/an/a



The Regents of the University of Michigan

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.

US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM332700
PNG
(US10196378, Compound C03)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H27F3N6O2/c1-36-10-12-37(13-11-36)17-19-2-3-22(15-25(19)28(29,30)31)35-27(38)34-21-4-6-23(7-5-21)39-24-8-9-26-20(14-24)16-32-18-33-26/h2-9,14-16,18H,10-13,17H2,1H3,(H2,34,35,38)
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<1n/an/an/an/an/an/an/an/a



The Regents of the University of Michigan

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.

US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM332702
PNG
(US10196378, Compound C05)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H28F3N5O2/c1-36-13-15-37(16-14-36)19-21-4-5-23(18-26(21)29(30,31)32)35-28(38)34-22-6-8-24(9-7-22)39-25-10-11-27-20(17-25)3-2-12-33-27/h2-12,17-18H,13-16,19H2,1H3,(H2,34,35,38)
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<1n/an/an/an/an/an/an/an/a



The Regents of the University of Michigan

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.

US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM332701
PNG
(US10196378, Compound C04)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Nc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H29F3N6O/c1-37-13-15-38(16-14-37)19-21-4-5-25(18-26(21)29(30,31)32)36-28(39)35-23-8-6-22(7-9-23)34-24-10-11-27-20(17-24)3-2-12-33-27/h2-12,17-18,34H,13-16,19H2,1H3,(H2,35,36,39)
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 2.10n/an/an/an/an/an/an/an/a



The Regents of the University of Michigan

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.

US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM332703
PNG
(US10196378, Compound C06)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5cccnc5c4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H28F3N5O2/c1-36-13-15-37(16-14-36)19-21-4-6-23(17-26(21)29(30,31)32)35-28(38)34-22-7-10-24(11-8-22)39-25-9-5-20-3-2-12-33-27(20)18-25/h2-12,17-18H,13-16,19H2,1H3,(H2,34,35,38)
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 4n/an/an/an/an/an/an/an/a



The Regents of the University of Michigan

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.

US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM332704
PNG
(US10196378, Compound C07)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H29F3N4O2/c1-36-14-16-37(17-15-36)20-23-6-8-25(19-28(23)30(31,32)33)35-29(38)34-24-9-12-26(13-10-24)39-27-11-7-21-4-2-3-5-22(21)18-27/h2-13,18-19H,14-17,20H2,1H3,(H2,34,35,38)
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 119n/an/an/an/an/an/an/an/a



The Regents of the University of Michigan

US Patent


Assay Description
The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.

US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
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 0.418n/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))		BDBM378885
PNG
(US10266537, Compound 93)
Show SMILES Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12
Show InChI InChI=1S/C29H27F3N6O2/c1-16-4-7-20(36-28(40)19-5-3-17(2)23(14-19)29(30,31)32)13-18(16)6-12-24-25-26(33)34-15-35-27(25)38(37-24)21-8-10-22(39)11-9-21/h3-5,7,13-15,21-22,39H,8-11H2,1-2H3,(H,36,40)(H2,33,34,35)/t21-,22-
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n/an/a 3n/an/an/an/an/an/a



St. Chuan University

US Patent


Assay Description
The aim of this experiment is to detect the inhibitory activity of the compounds of the present invention against in vitro protein kinases using isot...

US Patent US10266537 (2019)


BindingDB Entry DOI: 10.7270/Q21C2065
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))		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))		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))		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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US Patent
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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US Patent
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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US Patent
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))		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))		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))		BDBM50086442
PNG
(CHEMBL3426233 | US10266537, Compound 121)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3nn(C4CCN(CC4)C(=O)C=C)c4ncnc(N)c34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C36H38F3N9O2/c1-4-31(49)47-13-11-28(12-14-47)48-34-32(33(40)41-22-42-34)30(44-48)10-8-24-19-25(6-5-23(24)2)35(50)43-27-9-7-26(29(20-27)36(37,38)39)21-46-17-15-45(3)16-18-46/h4-7,9,19-20,22,28H,1,11-18,21H2,2-3H3,(H,43,50)(H2,40,41,42)
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n/an/a 133n/an/an/an/an/an/a



St. Chuan University

US Patent


Assay Description
The aim of this experiment is to detect the inhibitory activity of the compounds of the present invention against in vitro protein kinases using isot...

US Patent US10266537 (2019)


BindingDB Entry DOI: 10.7270/Q21C2065
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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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))		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))		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))		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
ABL Mutant (T315I)


(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/an/a 5n/an/an/an/an/a



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...

Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a 200n/an/an/an/an/a



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...

Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM13535
PNG
(4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin...)
Show SMILES COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
Show InChI InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit, Inc.



Assay Description
Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...

Proc Natl Acad Sci U S A 102: 11011-6 (2005)


Article DOI: 10.1073/pnas.0504952102
BindingDB Entry DOI: 10.7270/Q29C6VNB
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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n/an/an/a 1.70E+3n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM31085
PNG
(1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluorom...)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)
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n/an/an/a 2.30n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM26300
PNG
(2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}qu...)
Show SMILES CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1
Show InChI InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)
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n/an/an/a 2.80E+3n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/an/a 42n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM25118
PNG
((3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazino)-1,...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O
Show InChI InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
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n/an/an/a 630n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM31088
PNG
(1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...)
Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
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n/an/an/a 1.80E+3n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/an/a 550n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
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