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Compile Data Set for Download or QSAR

Found 36 hits for UniProtKB: P11274    Zinc 0: unavailable per Zinc DB. Zinc 1: purchasable, 2 weeks to supply. Zinc 2: made on demand. Zinc 4: potentially available
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


(Homo sapiens (Human))
4-Methyl-N-(4-(2-morpholinoethoxy) phenyl)-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A26)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C30H32N6O3/c1-22-5-6-23(20-28(22)35-30-32-13-11-27(34-30)24-4-2-12-31-21-24)29(37)33-25-7-9-26(10-8-25)39-17-3-14-36-15-18-38-19-16-36/h2,4-13,20-21H,3,14-19H2,1H3,(H,33,37)(H,32,34,35)
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n/an/a 10.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O/c1-15-7-8-16(22(33)30-19-6-2-5-18(13-19)24(25,26)27)12-21(15)32-23-29-11-9-20(31-23)17-4-3-10-28-14-17/h2-14H,1H3,(H,30,33)(H,29,31,32)
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n/an/a 136.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(pyrimidin-2-yl) benzamide (A19)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)NCc1ncccn1
Show InChI InChI=1S/C22H19N7O/c1-15-5-6-16(21(30)27-14-20-24-9-3-10-25-20)12-19(15)29-22-26-11-7-18(28-22)17-4-2-8-23-13-17/h2-13H,14H2,1H3,(H,27,30)(H,26,28,29)
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n/an/a 210.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
NILOTINIB
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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ZINC 1

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n/an/a 214.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
N-(3-bromo-5-(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A9)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1cc(Br)cc(c1)C(F)(F)F
Show InChI InChI=1S/C24H17BrF3N5O/c1-14-4-5-15(22(34)31-19-11-17(24(26,27)28)10-18(25)12-19)9-21(14)33-23-30-8-6-20(32-23)16-3-2-7-29-13-16/h2-13H,1H3,(H,31,34)(H,30,32,33)
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n/an/a 219.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
N-(3,5-bis(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A8)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H17F6N5O/c1-14-4-5-15(9-21(14)36-23-33-8-6-20(35-23)16-3-2-7-32-13-16)22(37)34-19-11-17(24(26,27)28)10-18(12-19)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
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n/an/a 259.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
N-(5-chloropyridin-2-yl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-yl amino) benzamide (A18)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)NCc1ccc(Cl)cn1
Show InChI InChI=1S/C23H19ClN6O/c1-15-4-5-16(22(31)28-14-19-7-6-18(24)13-27-19)11-21(15)30-23-26-10-8-20(29-23)17-3-2-9-25-12-17/h2-13H,14H2,1H3,(H,28,31)(H,26,29,30)
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n/an/a 305.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
N-(4-bromophenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A5)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C23H18BrN5O/c1-15-4-5-16(22(30)27-19-8-6-18(24)7-9-19)13-21(15)29-23-26-12-10-20(28-23)17-3-2-11-25-14-17/h2-14H,1H3,(H,27,30)(H,26,28,29)
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n/an/a 483.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
PNG
Show SMILES COCc1cccc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C25H23N5O2/c1-17-8-9-19(24(31)28-21-7-3-5-18(13-21)16-32-2)14-23(17)30-25-27-12-10-22(29-25)20-6-4-11-26-15-20/h3-15H,16H2,1-2H3,(H,28,31)(H,27,29,30)
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n/an/a 542.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
N-(2-fluorophenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A6)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccccc1F
Show InChI InChI=1S/C23H18FN5O/c1-15-8-9-16(22(30)27-20-7-3-2-6-18(20)24)13-21(15)29-23-26-12-10-19(28-23)17-5-4-11-25-14-17/h2-14H,1H3,(H,27,30)(H,26,28,29)
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n/an/a 569.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein


(Homo sapiens)
CHEMBL434335
PNG
(1-(3-Dimethylamino-phenyl)-3-[4-methyl-3-(4-pyridi...)
Show SMILES CN(C)c1cccc(NC(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C25H25N7O/c1-17-9-10-20(29-25(33)28-19-7-4-8-21(14-19)32(2)3)15-23(17)31-24-27-13-11-22(30-24)18-6-5-12-26-16-18/h4-16H,1-3H3,(H,27,30,31)(H2,28,29,33)
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n/an/a 573.0n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein


(Homo sapiens)
CHEMBL184742
PNG
(1-[4-Methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)...)
Show SMILES Cc1ccc(NC(=O)Nc2cccc(c2)N2CCCC2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C27H27N7O/c1-19-9-10-22(31-27(35)30-21-7-4-8-23(16-21)34-14-2-3-15-34)17-25(19)33-26-29-13-11-24(32-26)20-6-5-12-28-18-20/h4-13,16-18H,2-3,14-15H2,1H3,(H,29,32,33)(H2,30,31,35)
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n/an/a 720.0n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase


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


(Homo sapiens (Human))
N-(4-methoxyphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-yl amino) benzamide (A4)
PNG
Show SMILES COc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc1
Show InChI InChI=1S/C24H21N5O2/c1-16-5-6-17(23(30)27-19-7-9-20(31-2)10-8-19)14-22(16)29-24-26-13-11-21(28-24)18-4-3-12-25-15-18/h3-15H,1-2H3,(H,27,30)(H,26,28,29)
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n/an/a 924.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
N-(2, 6-dimethylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-yl amino) benzamide (A12)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1c(C)cccc1C
Show InChI InChI=1S/C25H23N5O/c1-16-9-10-19(24(31)30-23-17(2)6-4-7-18(23)3)14-22(16)29-25-27-13-11-21(28-25)20-8-5-12-26-15-20/h4-15H,1-3H3,(H,30,31)(H,27,28,29)
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n/an/a 956.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein


(Homo sapiens)
CHEMBL365673
PNG
(1-(3-Diethylamino-phenyl)-3-[4-methyl-3-(4-pyridin...)
Show SMILES CCN(CC)c1cccc(NC(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C27H29N7O/c1-4-34(5-2)23-10-6-9-21(16-23)30-27(35)31-22-12-11-19(3)25(17-22)33-26-29-15-13-24(32-26)20-8-7-14-28-18-20/h6-18H,4-5H2,1-3H3,(H,29,32,33)(H2,30,31,35)
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n/an/a>1000.0n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein


(Homo sapiens)
CHEMBL186652
PNG
(1-(3-Chloro-phenyl)-3-[4-methyl-3-(4-pyridin-3-yl-...)
Show SMILES Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C23H19ClN6O/c1-15-7-8-19(28-23(31)27-18-6-2-5-17(24)12-18)13-21(15)30-22-26-11-9-20(29-22)16-4-3-10-25-14-16/h2-14H,1H3,(H,26,29,30)(H2,27,28,31)
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n/an/a 1003.0n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase


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


(Homo sapiens (Human))
N-(3-fluorophenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A7)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1cccc(F)c1
Show InChI InChI=1S/C23H18FN5O/c1-15-7-8-16(22(30)27-19-6-2-5-18(24)13-19)12-21(15)29-23-26-11-9-20(28-23)17-4-3-10-25-14-17/h2-14H,1H3,(H,27,30)(H,26,28,29)
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n/an/a 1069.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-p-tolyl benzamide (A10)
PNG
Show SMILES Cc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc1
Show InChI InChI=1S/C24H21N5O/c1-16-5-9-20(10-6-16)27-23(30)18-8-7-17(2)22(14-18)29-24-26-13-11-21(28-24)19-4-3-12-25-15-19/h3-15H,1-2H3,(H,27,30)(H,26,28,29)
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n/an/a 1105.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
N-(3, 4-dichlorophenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-yl amino) benzamide (A3)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H17Cl2N5O/c1-14-4-5-15(22(31)28-17-6-7-18(24)19(25)12-17)11-21(14)30-23-27-10-8-20(29-23)16-3-2-9-26-13-16/h2-13H,1H3,(H,28,31)(H,27,29,30)
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n/an/a 1513.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N- (pyridin-4-yl) benzamide (A15)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)NCc1ccncc1
Show InChI InChI=1S/C23H20N6O/c1-16-4-5-18(22(30)27-14-17-6-10-24-11-7-17)13-21(16)29-23-26-12-8-20(28-23)19-3-2-9-25-15-19/h2-13,15H,14H2,1H3,(H,27,30)(H,26,28,29)
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n/an/a 2190.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(thiazol-2-yl) benzamide (A20)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)NCc1nccs1
Show InChI InChI=1S/C21H18N6OS/c1-14-4-5-15(20(28)25-13-19-23-9-10-29-19)11-18(14)27-21-24-8-6-17(26-21)16-3-2-7-22-12-16/h2-12H,13H2,1H3,(H,25,28)(H,24,26,27)
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n/an/a 3578.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
4-Methyl-N-(pyridin-2-yl)-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A17)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C23H20N6O/c1-16-7-8-17(22(30)27-15-19-6-2-3-11-25-19)13-21(16)29-23-26-12-9-20(28-23)18-5-4-10-24-14-18/h2-14H,15H2,1H3,(H,27,30)(H,26,28,29)
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n/an/a 3578.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
4-Methyl-N-(pyridin-3-yl)-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A16)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)NCc1cccnc1
Show InChI InChI=1S/C23H20N6O/c1-16-6-7-18(22(30)27-14-17-4-2-9-24-13-17)12-21(16)29-23-26-11-8-20(28-23)19-5-3-10-25-15-19/h2-13,15H,14H2,1H3,(H,27,30)(H,26,28,29)
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n/an/a 4025.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein


(Homo sapiens)
CHEMBL185834
PNG
(4-Methyl-piperazine-1-carboxylic acid [4-methyl-3-...)
Show SMILES CN1CCN(CC1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1
Show InChI InChI=1S/C22H25N7O/c1-16-5-6-18(25-22(30)29-12-10-28(2)11-13-29)14-20(16)27-21-24-9-7-19(26-21)17-4-3-8-23-15-17/h3-9,14-15H,10-13H2,1-2H3,(H,25,30)(H,24,26,27)
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n/an/a>5000.0n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase


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


(Homo sapiens (Human))
N-(3-methoxyphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-yl amino) benzamide (A14)
PNG
Show SMILES COc1cccc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C24H21N5O2/c1-16-8-9-17(23(30)27-19-6-3-7-20(14-19)31-2)13-22(16)29-24-26-12-10-21(28-24)18-5-4-11-25-15-18/h3-15H,1-2H3,(H,27,30)(H,26,28,29)
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n/an/a 5243.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein


(Homo sapiens)
CHEMBL363926
PNG
(1-[4-Methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)...)
Show SMILES Cc1ccc(NC(=O)NCCN2CCCC2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C23H27N7O/c1-17-6-7-19(27-23(31)26-11-14-30-12-2-3-13-30)15-21(17)29-22-25-10-8-20(28-22)18-5-4-9-24-16-18/h4-10,15-16H,2-3,11-14H2,1H3,(H,25,28,29)(H2,26,27,31)
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n/an/a>9000.0n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase


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


(Homo sapiens (Human))
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-(pyridin- 3-yl)pyrimidin-2-ylamino)benzamide (A1)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C23H17ClFN5O/c1-14-4-5-15(22(31)28-17-6-7-19(25)18(24)12-17)11-21(14)30-23-27-10-8-20(29-23)16-3-2-9-26-13-16/h2-13H,1H3,(H,28,31)(H,27,29,30)
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n/an/a 9569.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein


(Homo sapiens)
CHEMBL185901
PNG
(1-(4-Diethylamino-phenyl)-3-[4-methyl-3-(4-pyridin...)
Show SMILES CCN(CC)c1ccc(NC(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc1
Show InChI InChI=1S/C27H29N7O/c1-4-34(5-2)23-12-10-21(11-13-23)30-27(35)31-22-9-8-19(3)25(17-22)33-26-29-16-14-24(32-26)20-7-6-15-28-18-20/h6-18H,4-5H2,1-3H3,(H,29,32,33)(H2,30,31,35)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein


(Homo sapiens)
CHEMBL185775
PNG
(Piperidine-1-carboxylic acid [4-methyl-3-(4-pyridi...)
Show SMILES Cc1ccc(NC(=O)N2CCCCC2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C22H24N6O/c1-16-7-8-18(25-22(29)28-12-3-2-4-13-28)14-20(16)27-21-24-11-9-19(26-21)17-6-5-10-23-15-17/h5-11,14-15H,2-4,12-13H2,1H3,(H,25,29)(H,24,26,27)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase


Citation and Details
More data for this
Ligand-Target Pair
Breakpoint cluster region protein


(Homo sapiens)
CHEMBL184709
PNG
(1-(4-Dimethylamino-phenyl)-3-[4-methyl-3-(4-pyridi...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc1
Show InChI InChI=1S/C25H25N7O/c1-17-6-7-20(29-25(33)28-19-8-10-21(11-9-19)32(2)3)15-23(17)31-24-27-14-12-22(30-24)18-5-4-13-26-16-18/h4-16H,1-3H3,(H,27,30,31)(H2,28,29,33)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase


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


(Homo sapiens (Human))
N-(4-(3-(dimethylamino)propoxy) phenyl)-4-methyl- 3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A21)
PNG
Show SMILES CN(C)CCCOc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc1
Show InChI InChI=1S/C28H30N6O2/c1-20-7-8-21(27(35)31-23-9-11-24(12-10-23)36-17-5-16-34(2)3)18-26(20)33-28-30-15-13-25(32-28)22-6-4-14-29-19-22/h4,6-15,18-19H,5,16-17H2,1-3H3,(H,31,35)(H,30,32,33)
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n/an/a 13193.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
N-(4-(2-(dimethylamino)ethoxy)phenyl)-4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzamide (A22)
PNG
Show SMILES CN(C)CCCCOc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc1
Show InChI InChI=1S/C29H32N6O2/c1-21-8-9-22(19-27(21)34-29-31-16-14-26(33-29)23-7-6-15-30-20-23)28(36)32-24-10-12-25(13-11-24)37-18-5-4-17-35(2)3/h6-16,19-20H,4-5,17-18H2,1-3H3,(H,32,36)(H,31,33,34)
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n/an/a 20998.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
4-Methyl-N-(4-(2-(piperidin-1-yl) ethoxy) phenyl)-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A25)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C31H34N6O2/c1-23-8-9-24(21-29(23)36-31-33-16-14-28(35-31)25-7-5-15-32-22-25)30(38)34-26-10-12-27(13-11-26)39-20-6-19-37-17-3-2-4-18-37/h5,7-16,21-22H,2-4,6,17-20H2,1H3,(H,34,38)(H,33,35,36)
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n/an/a>100000.0n/an/an/an/an/an/a



Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
N-(4-(2-(diethylamino)ethoxy)phenyl)-4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzamide (A23)
PNG
Show SMILES CCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc1
Show InChI InChI=1S/C30H34N6O2/c1-4-36(5-2)18-7-19-38-26-13-11-25(12-14-26)33-29(37)23-10-9-22(3)28(20-23)35-30-32-17-15-27(34-30)24-8-6-16-31-21-24/h6,8-17,20-21H,4-5,7,18-19H2,1-3H3,(H,33,37)(H,32,34,35)
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Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
4-Methyl-N-(4-(3-morpholinopropoxy) phenyl)-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A27)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(OCCCCN2CCOCC2)cc1
Show InChI InChI=1S/C31H34N6O3/c1-23-6-7-24(21-29(23)36-31-33-14-12-28(35-31)25-5-4-13-32-22-25)30(38)34-26-8-10-27(11-9-26)40-18-3-2-15-37-16-19-39-20-17-37/h4-14,21-22H,2-3,15-20H2,1H3,(H,34,38)(H,33,35,36)
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Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


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


(Homo sapiens (Human))
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N- (4-(2-(pyrrolidin-1-yl) ethoxy) phenyl) benzamide (A24)
PNG
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(OCCCN2CCCC2)cc1
Show InChI InChI=1S/C30H32N6O2/c1-22-7-8-23(20-28(22)35-30-32-15-13-27(34-30)24-6-4-14-31-21-24)29(37)33-25-9-11-26(12-10-25)38-19-5-18-36-16-2-3-17-36/h4,6-15,20-21H,2-3,5,16-19H2,1H3,(H,33,37)(H,32,34,35)
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Xi'an Jiaotong University, No. 76, Yanta West Road, Xi'an, 710061, China



Assay Description
ATP (6.021 μM) and substrate (457.7 nM) were used. Kinase, substrate peptide, and inhibitor were added in a 384-well plate. The reaction was s...


Citation and Details
More data for this
Ligand-Target Pair