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PubMed code 23611771

Compile data set for download or QSAR
Found 8 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
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(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 194n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human BCR-ABL1 (unknown origin) expressed in mouse 32D cells


Bioorg Med Chem 21: 3231-9 (2013)


Article DOI: 10.1016/j.bmc.2013.03.038
BindingDB Entry DOI: 10.7270/Q2B27WPS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(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 221n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human BCR-ABL1 autophosphorylation expressed in mouse BA/F3 cells by ELISA


Bioorg Med Chem 21: 3231-9 (2013)


Article DOI: 10.1016/j.bmc.2013.03.038
BindingDB Entry DOI: 10.7270/Q2B27WPS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(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 436n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human BCR-ABL1 autophosphorylation expressed in mouse BA/F3 cells by ELISA


Bioorg Med Chem 21: 3231-9 (2013)


Article DOI: 10.1016/j.bmc.2013.03.038
BindingDB Entry DOI: 10.7270/Q2B27WPS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50434582
PNG
(CHEMBL2386594)
Show SMILES Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
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n/an/a 512n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human BCR-ABL1 (unknown origin) expressed in mouse 32D cells


Bioorg Med Chem 21: 3231-9 (2013)


Article DOI: 10.1016/j.bmc.2013.03.038
BindingDB Entry DOI: 10.7270/Q2B27WPS
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(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 678n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human BCR-ABL1 expressed in mouse BA/F3 cells assessed as cell growth inhibition by ATP-depletion assay


Bioorg Med Chem 21: 3231-9 (2013)


Article DOI: 10.1016/j.bmc.2013.03.038
BindingDB Entry DOI: 10.7270/Q2B27WPS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(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 682n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human BCR-ABL1 expressed in mouse BA/F3 cells assessed as cell growth inhibition by ATP-depletion assay


Bioorg Med Chem 21: 3231-9 (2013)


Article DOI: 10.1016/j.bmc.2013.03.038
BindingDB Entry DOI: 10.7270/Q2B27WPS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50434582
PNG
(CHEMBL2386594)
Show SMILES Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
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n/an/a 1.56E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human BCR-ABL1 expressed in mouse BA/F3 cells assessed as cell growth inhibition by ATP-depletion assay


Bioorg Med Chem 21: 3231-9 (2013)


Article DOI: 10.1016/j.bmc.2013.03.038
BindingDB Entry DOI: 10.7270/Q2B27WPS
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50434582
PNG
(CHEMBL2386594)
Show SMILES Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
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n/an/a 2.23E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human BCR-ABL1 autophosphorylation expressed in mouse BA/F3 cells by ELISA


Bioorg Med Chem 21: 3231-9 (2013)


Article DOI: 10.1016/j.bmc.2013.03.038
BindingDB Entry DOI: 10.7270/Q2B27WPS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%