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PubMed code 18321716

Compile data set for download or QSAR
Found 7 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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4367
PNG
((3Z)-2-amino-3-[(3,4,5-trihydroxyphenyl)methyliden...)
Show SMILES Oc1cc(C=C(C#N)C(=N)C(C#N)C#N)cc(O)c1O |w:4.3|
Show InChI InChI=1S/C13H8N4O3/c14-4-8(12(17)9(5-15)6-16)1-7-2-10(18)13(20)11(19)3-7/h1-3,9,17-20H
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Article
PubMed
n/an/a 800n/an/an/an/an/an/a



Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 17: 1079-87 (2009)


Article DOI: 10.1016/j.bmc.2008.02.046
BindingDB Entry DOI: 10.7270/Q2M046C4
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4363
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethio...)
Show SMILES NC(=S)C(=C\c1ccc(O)c(O)c1)\C#N
Show InChI InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
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PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 17: 1079-87 (2009)


Article DOI: 10.1016/j.bmc.2008.02.046
BindingDB Entry DOI: 10.7270/Q2M046C4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM24941
PNG
((2Z)-2-{[(2,5-dibromophenyl)amino](hydroxy)methyli...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1cc(Br)ccc1Br
Show InChI InChI=1S/C11H8Br2N2O2/c1-6(16)8(5-14)11(17)15-10-4-7(12)2-3-9(10)13/h2-4,8H,1H3,(H,15,17)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Inhibition of BTK


Bioorg Med Chem 17: 1079-87 (2009)


Article DOI: 10.1016/j.bmc.2008.02.046
BindingDB Entry DOI: 10.7270/Q2M046C4
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin B


Bioorg Med Chem 17: 1079-87 (2009)


Article DOI: 10.1016/j.bmc.2008.02.046
BindingDB Entry DOI: 10.7270/Q2M046C4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E


Bioorg Med Chem 17: 1079-87 (2009)


Article DOI: 10.1016/j.bmc.2008.02.046
BindingDB Entry DOI: 10.7270/Q2M046C4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Inhibition of ERK1/MAPK


Bioorg Med Chem 17: 1079-87 (2009)


Article DOI: 10.1016/j.bmc.2008.02.046
BindingDB Entry DOI: 10.7270/Q2M046C4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Insulin receptor


(Homo sapiens (Human))
BDBM4363
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethio...)
Show SMILES NC(=S)C(=C\c1ccc(O)c(O)c1)\C#N
Show InChI InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
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n/an/a 6.40E+5n/an/an/an/an/an/a



Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Inhibition of IRK


Bioorg Med Chem 17: 1079-87 (2009)


Article DOI: 10.1016/j.bmc.2008.02.046
BindingDB Entry DOI: 10.7270/Q2M046C4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%