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PubMed code 20188579

Compile data set for download or QSAR
Found 42 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))
BDBM50326075
PNG
((E)-4-(3-(4-Fluoro-3-nitrophenyl)-2-(4-(trifluorom...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(cc1)C(F)(F)F)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H15F4NO5S/c25-19-10-3-15(11-20(19)29(33)34)12-21(22(30)16-4-6-17(7-5-16)23(31)32)35-13-14-1-8-18(9-2-14)24(26,27)28/h1-12H,13H2,(H,31,32)/b21-12+
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n/an/a 200n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326061
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326090
PNG
((E)-2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitropheny...)
Show SMILES OCCN1CCN(CC1)C(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C29H27BrFN3O5S/c30-24-8-1-20(2-9-24)19-40-27(18-21-3-10-25(31)26(17-21)34(38)39)28(36)22-4-6-23(7-5-22)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2/b27-18+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326092
PNG
((E)-3-(4-Fluoro-3-nitrophenyl)-2-(4-fluorobenzylth...)
Show SMILES OCCN1CCN(CC1)C(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(F)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C29H27F2N3O5S/c30-24-8-1-20(2-9-24)19-40-27(18-21-3-10-25(31)26(17-21)34(38)39)28(36)22-4-6-23(7-5-22)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2/b27-18+
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n/an/a 500n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326091
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C29H29BrFN3O4S/c1-3-33(4-2)16-15-32-29(36)23-10-8-22(9-11-23)28(35)27(39-19-20-5-12-24(30)13-6-20)18-21-7-14-25(31)26(17-21)34(37)38/h5-14,17-18H,3-4,15-16,19H2,1-2H3,(H,32,36)/b27-18+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
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 750n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326076
PNG
((E)-methyl 4-(2-(4-bromobenzylthio)-3-(4-fluoro-3-...)
Show SMILES COC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H17BrFNO5S/c1-32-24(29)18-7-5-17(6-8-18)23(28)22(33-14-15-2-9-19(25)10-3-15)13-16-4-11-20(26)21(12-16)27(30)31/h2-13H,14H2,1H3/b22-13+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326061
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Bcr-Abl after 20 mins by autoradiography


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326066
PNG
((E)-4-(2-(4-Fluorobenzylthio)-3-(4-fluoro-3-nitrop...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(F)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15F2NO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326062
PNG
((E)-4-(2-(4-Chlorobenzylthio)-3-(4-fluoro-3-nitrop...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15ClFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326064
PNG
((E)-4-(2-(4-Chlorobenzylthio)-3-(4-bromo-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1)=C/c1ccc(Br)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrClNO5S/c24-19-10-3-15(11-20(19)26(30)31)12-21(32-13-14-1-8-18(25)9-2-14)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326073
PNG
((E)-4-(3-(4-Bromo-3-nitrophenyl)-2-(2,4-dichlorobe...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1Cl)=C/c1ccc(Br)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H14BrCl2NO5S/c24-18-8-1-13(9-20(18)27(31)32)10-21(33-12-16-6-7-17(25)11-19(16)26)22(28)14-2-4-15(5-3-14)23(29)30/h1-11H,12H2,(H,29,30)/b21-10+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326068
PNG
((E)-3-(4-Fluoro-3-nitrophenyl)-2-(4-fluorobenzylth...)
Show SMILES [O-][N+](=O)c1cc(\C=C(\SCc2ccc(F)cc2)C(=O)c2ccc(F)cc2)ccc1F
Show InChI InChI=1S/C22H14F3NO3S/c23-17-6-1-14(2-7-17)13-30-21(22(27)16-4-8-18(24)9-5-16)12-15-3-10-19(25)20(11-15)26(28)29/h1-12H,13H2/b21-12+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326089
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES CN1CCN(CCNC(=O)c2ccc(cc2)C(=O)C(\SCc2ccc(Br)cc2)=C/c2ccc(F)c(c2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C30H30BrFN4O4S/c1-34-14-16-35(17-15-34)13-12-33-30(38)24-7-5-23(6-8-24)29(37)28(41-20-21-2-9-25(31)10-3-21)19-22-4-11-26(32)27(18-22)36(39)40/h2-11,18-19H,12-17,20H2,1H3,(H,33,38)/b28-19+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326077
PNG
((E)-4-(2-(Benzylthio)-3-(4-fluoro-3-nitrophenyl)ac...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccccc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H16FNO5S/c24-19-11-6-16(12-20(19)25(29)30)13-21(31-14-15-4-2-1-3-5-15)22(26)17-7-9-18(10-8-17)23(27)28/h1-13H,14H2,(H,27,28)/b21-13+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326072
PNG
((E)-4-(3-(4-Fluoro-3-nitrophenyl)-2-(2,4-dichlorob...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1Cl)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H14Cl2FNO5S/c24-17-7-6-16(18(25)11-17)12-33-21(10-13-1-8-19(26)20(9-13)27(31)32)22(28)14-2-4-15(5-3-14)23(29)30/h1-11H,12H2,(H,29,30)/b21-10+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326065
PNG
((E)-4-(2-(4-Fluorobenzylthio)-3-(4-chloro-3-nitrop...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(F)cc1)=C/c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15ClFNO5S/c24-19-10-3-15(11-20(19)26(30)31)12-21(32-13-14-1-8-18(25)9-2-14)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326071
PNG
((E)-4-(3-(4-Chloro-3-nitrophenyl)-2-(2,4-dichlorob...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1Cl)=C/c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H14Cl3NO5S/c24-17-7-6-16(19(26)11-17)12-33-21(10-13-1-8-18(25)20(9-13)27(31)32)22(28)14-2-4-15(5-3-14)23(29)30/h1-11H,12H2,(H,29,30)/b21-10+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326074
PNG
((E)-4-(3-(4-Fluoro-3-nitrophenyl)-2-(4-methylbenzy...)
Show SMILES Cc1ccc(CS\C(=C\c2ccc(F)c(c2)[N+]([O-])=O)C(=O)c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C24H18FNO5S/c1-15-2-4-16(5-3-15)14-32-22(13-17-6-11-20(25)21(12-17)26(30)31)23(27)18-7-9-19(10-8-18)24(28)29/h2-13H,14H2,1H3,(H,28,29)/b22-13+
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n/an/a 2.50E+3n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50326061
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a>1.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 by immunoprecipitation assay


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326070
PNG
((E)-4-(2-(2-Chlorobenzylthio)-3-(4-fluoro-3-nitrop...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccccc1Cl)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15ClFNO5S/c24-18-4-2-1-3-17(18)13-32-21(12-14-5-10-19(25)20(11-14)26(30)31)22(27)15-6-8-16(9-7-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326060
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-bromo-3-nitrophe...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(Br)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15Br2NO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326063
PNG
((E)-4-(2-(4-Chlorobenzylthio)-3-(4-chloro-3-nitrop...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1)=C/c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15Cl2NO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326059
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-chloro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrClNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326069
PNG
((E)-4-(3-(4-Chloro-3-nitrophenyl)-2-(2-fluorobenzy...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccccc1F)=C/c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15ClFNO5S/c24-18-10-5-14(11-20(18)26(30)31)12-21(32-13-17-3-1-2-4-19(17)25)22(27)15-6-8-16(9-7-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50326061
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a 1.32E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant Src after 20 mins by autoradiography


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326067
PNG
((E)-4-(2-(4-Fluorobenzylthio)-3-(4-bromo-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(F)cc1)=C/c1ccc(Br)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-19-10-3-15(11-20(19)26(30)31)12-21(32-13-14-1-8-18(25)9-2-14)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a 1.50E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50326061
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a 1.70E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant LynB after 20 mins by autoradiography


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326086
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(3-fluoro-4-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(c(F)c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-20(26(30)31)19(25)11-15)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a>2.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326087
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-2-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)cc1[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(11-17-7-10-19(25)12-20(17)26(30)31)22(27)15-3-5-16(6-4-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-11+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326081
PNG
((E)-4-(2-(4-Bromophenylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\Sc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H13BrFNO5S/c23-16-6-8-17(9-7-16)31-20(12-13-1-10-18(24)19(11-13)25(29)30)21(26)14-2-4-15(5-3-14)22(27)28/h1-12H,(H,27,28)/b20-12+
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n/an/a 2.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326082
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-methoxy...)
Show SMILES COc1cc(\C=C(\SCc2ccc(Br)cc2)C(=O)c2ccc(cc2)C(O)=O)ccc1F
Show InChI InChI=1S/C24H18BrFO4S/c1-30-21-12-16(4-11-20(21)26)13-22(31-14-15-2-9-19(25)10-3-15)23(27)17-5-7-18(8-6-17)24(28)29/h2-13H,14H2,1H3,(H,28,29)/b22-13+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326084
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-hydroxy-3-nitrop...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H16BrNO6S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-20(26)19(11-15)25(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12,26H,13H2,(H,28,29)/b21-12+
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n/an/a>2.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326085
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(2-fluoro-5-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1cc(ccc1F)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-7-1-14(2-8-18)13-32-21(12-17-11-19(26(30)31)9-10-20(17)25)22(27)15-3-5-16(6-4-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326061
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of EGFR by immunoprecipitation assay


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326080
PNG
((E)-4-(2-(4-Bromobenzylsulfonyl)-3-(4-chloro-3-nit...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(=C/c1ccc(Cl)c(c1)[N+]([O-])=O)\S(=O)(=O)Cc1ccc(Br)cc1
Show InChI InChI=1S/C23H15BrClNO7S/c24-18-8-1-14(2-9-18)13-34(32,33)21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a>2.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326083
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-hydroxy-3-bromo)...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(O)c(Br)c1
Show InChI InChI=1S/C23H16Br2O4S/c24-18-8-1-14(2-9-18)13-30-21(12-15-3-10-20(26)19(25)11-15)22(27)16-4-6-17(7-5-16)23(28)29/h1-12,26H,13H2,(H,28,29)/b21-12+
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n/an/a>2.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326078
PNG
((E)-4-(2-(4-Bromobenzylsulfinyl)-3-(4-fluoro-3-nit...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(=Cc1ccc(F)c(c1)[N+]([O-])=O)S(=O)Cc1ccc(Br)cc1
Show InChI InChI=1S/C23H15BrFNO6S/c24-18-8-1-14(2-9-18)13-33(32)21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326079
PNG
((E)-4-(2-(4-Bromobenzylsulfonyl)-3-(4-fluoro-3-nit...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(=C/c1ccc(F)c(c1)[N+]([O-])=O)\S(=O)(=O)Cc1ccc(Br)cc1
Show InChI InChI=1S/C23H15BrFNO7S/c24-18-8-1-14(2-9-18)13-34(32,33)21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a>2.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50326088
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(2-fluoro-4-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(cc1F)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(11-17-7-10-19(26(30)31)12-20(17)25)22(27)15-3-5-16(6-4-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-11+
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n/an/a>2.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (human))
BDBM50326061
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant PLK1 after 20 mins by autoradiography


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50326061
PNG
((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Temple University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant CDK1 after 20 mins by autoradiography


Bioorg Med Chem 18: 2317-26 (2010)


Article DOI: 10.1016/j.bmc.2010.01.051
BindingDB Entry DOI: 10.7270/Q21Z44N8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%