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PubMed code 16970400

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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
ALK tyrosine kinase receptor/Nucleophosmin


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



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK L256T mutant kinase activity in BaF3 cells by radioenzymatic assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


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



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of wild type NPM/ALK kinase activity in BaF3 cells by radioenzymatic assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM6568
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
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n/an/a 2n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl fusion protein


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor/Nucleophosmin


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



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK L256T mutant autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM6568
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
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n/an/a>3n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of wild type NPM/ALK autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(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>3n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK L256T mutant autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(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>3n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of wild type NPM/ALK kinase activity in BaF3 cells by radioenzymatic assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM6568
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
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n/an/a>3n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of wild type NPM/ALK kinase activity in BaF3 cells by radioenzymatic assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


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



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK L256T mutant kinase activity in BaF3 cells by radioenzymatic assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


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



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl fusion protein


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM6568
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
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n/an/a 25n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK L256T mutant kinase activity in BaF3 cells by radioenzymatic assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM6568
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK L256T mutant autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of wild type NPM/ALK autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(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>3.00E+4n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Inhibition of wild type NPM/ALK autophosphorylation activity in BaF3 cells by antiphosphotyrosine immunoblotting assay


J Med Chem 49: 5759-68 (2006)


Article DOI: 10.1021/jm060380k
BindingDB Entry DOI: 10.7270/Q21Z4416
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%