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PubMed code 24280068

Compile data set for download or QSAR
Found 4 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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Article
PubMed
n/an/a 116n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl (unknown origin) phosphorylation by spectrophotometric assay


Bioorg Med Chem 22: 623-32 (2013)


Article DOI: 10.1016/j.bmc.2013.10.040
BindingDB Entry DOI: 10.7270/Q27S7Q76
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50444656
PNG
(CHEMBL3098614)
Show SMILES Cc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccc(I)cc4)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C35H34IN7O/c1-25-4-13-31(21-33(25)41-35-38-16-14-32(40-35)29-3-2-15-37-22-29)39-34(44)28-9-5-26(6-10-28)23-42-17-19-43(20-18-42)24-27-7-11-30(36)12-8-27/h2-16,21-22H,17-20,23-24H2,1H3,(H,39,44)(H,38,40,41)
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n/an/a 740n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl (unknown origin) phosphorylation by spectrophotometric assay


Bioorg Med Chem 22: 623-32 (2013)


Article DOI: 10.1016/j.bmc.2013.10.040
BindingDB Entry DOI: 10.7270/Q27S7Q76
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50444658
PNG
(CHEMBL3098616)
Show SMILES Cc1ccc(NC(=O)c2ccc(CN3CCN(CCF)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C30H32FN7O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21H2,1H3,(H,34,39)(H,33,35,36)
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n/an/a 1.38E+3n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl (unknown origin) phosphorylation by spectrophotometric assay


Bioorg Med Chem 22: 623-32 (2013)


Article DOI: 10.1016/j.bmc.2013.10.040
BindingDB Entry DOI: 10.7270/Q27S7Q76
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50444657
PNG
(CHEMBL3098615)
Show SMILES Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C30H33N7O2/c1-22-4-9-26(19-28(22)35-30-32-12-10-27(34-30)25-3-2-11-31-20-25)33-29(39)24-7-5-23(6-8-24)21-37-15-13-36(14-16-37)17-18-38/h2-12,19-20,38H,13-18,21H2,1H3,(H,33,39)(H,32,34,35)
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n/an/a 7.08E+3n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl (unknown origin) phosphorylation by spectrophotometric assay


Bioorg Med Chem 22: 623-32 (2013)


Article DOI: 10.1016/j.bmc.2013.10.040
BindingDB Entry DOI: 10.7270/Q27S7Q76
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%