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PubMed code 21144757

Compile data set for download or QSAR
Found 15 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
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 5


(Homo sapiens (Human))
BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-A1/Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 700n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM76780
PNG
(6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-prop...)
Show SMILES CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C22H29N3O2/c1-5-18(14-26-4)27-19-11-20(23-13-17-9-7-6-8-10-17)22-21(12-19)25(15-24-22)16(2)3/h6-12,15-16,18,23H,5,13-14H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM81208
PNG
(6-methoxy-N-(phenylmethyl)-1-propan-2-yl-4-benzimi...)
Show SMILES COc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C18H21N3O/c1-13(2)21-12-20-18-16(9-15(22-3)10-17(18)21)19-11-14-7-5-4-6-8-14/h4-10,12-13,19H,11H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50334335
PNG
(2-(4-(benzylamino)-1-isopropyl-1H-benzo[d]imidazol...)
Show SMILES CCC(CO)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C21H27N3O2/c1-4-17(13-25)26-18-10-19(22-12-16-8-6-5-7-9-16)21-20(11-18)24(14-23-21)15(2)3/h5-11,14-15,17,22,25H,4,12-13H2,1-3H3
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n/an/a 1.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50334341
PNG
(CHEMBL1277150 | N-benzyl-6-butoxy-1-isopropyl-1H-b...)
Show SMILES CCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C21H27N3O/c1-4-5-11-25-18-12-19(22-14-17-9-7-6-8-10-17)21-20(13-18)24(15-23-21)16(2)3/h6-10,12-13,15-16,22H,4-5,11,14H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50334334
PNG
(CHEMBL1277149 | N-benzyl-1-isopropyl-6-propoxy-1H-...)
Show SMILES CCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C20H25N3O/c1-4-10-24-17-11-18(21-13-16-8-6-5-7-9-16)20-19(12-17)23(14-22-20)15(2)3/h5-9,11-12,14-15,21H,4,10,13H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50334339
PNG
(CHEMBL1358008 | N-Benzyl-6-(1-(dimethylamino)butan...)
Show SMILES CCC(CN(C)C)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C23H32N4O/c1-6-19(15-26(4)5)28-20-12-21(24-14-18-10-8-7-9-11-18)23-22(13-20)27(16-25-23)17(2)3/h7-13,16-17,19,24H,6,14-15H2,1-5H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM81206
PNG
(6-ethoxy-N-(phenylmethyl)-1-propan-2-yl-4-benzimid...)
Show SMILES CCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C19H23N3O/c1-4-23-16-10-17(20-12-15-8-6-5-7-9-15)19-18(11-16)22(13-21-19)14(2)3/h5-11,13-14,20H,4,12H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50334338
PNG
(CHEMBL1277151 | N-Benzyl-1-isopropyl-6-(2-methoxye...)
Show SMILES COCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C20H25N3O2/c1-15(2)23-14-22-20-18(21-13-16-7-5-4-6-8-16)11-17(12-19(20)23)25-10-9-24-3/h4-8,11-12,14-15,21H,9-10,13H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50334337
PNG
(1-(4-(benzylamino)-1-isopropyl-1H-benzo[d]imidazol...)
Show SMILES CCC(O)COc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C21H27N3O2/c1-4-17(25)13-26-18-10-19(22-12-16-8-6-5-7-9-16)21-20(11-18)24(14-23-21)15(2)3/h5-11,14-15,17,22,25H,4,12-13H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50334340
PNG
(CHEMBL1643063 | N-Benzyl-1-isopropyl-6-(piperidin-...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)cc(OCC3CCNCC3)cc12
Show InChI InChI=1S/C23H30N4O/c1-17(2)27-16-26-23-21(25-14-18-6-4-3-5-7-18)12-20(13-22(23)27)28-15-19-8-10-24-11-9-19/h3-7,12-13,16-17,19,24-25H,8-11,14-15H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50334336
PNG
(2-(4-(Benzylamino)-1-isopropyl-1H-benzo[d]imidazol...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)cc(OCCO)cc12
Show InChI InChI=1S/C19H23N3O2/c1-14(2)22-13-21-19-17(20-12-15-6-4-3-5-7-15)10-16(11-18(19)22)24-9-8-23/h3-7,10-11,13-14,20,23H,8-9,12H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM76779
PNG
(6-[(1-methyl-4-piperidinyl)methoxy]-N-(phenylmethy...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)cc(OCC3CCN(C)CC3)cc12
Show InChI InChI=1S/C24H32N4O/c1-18(2)28-17-26-24-22(25-15-19-7-5-4-6-8-19)13-21(14-23(24)28)29-16-20-9-11-27(3)12-10-20/h4-8,13-14,17-18,20,25H,9-12,15-16H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 GST-fusion protein assessed as substrate histone H1 phosphorylation by scintillation counting


Bioorg Med Chem 19: 359-73 (2011)


Article DOI: 10.1016/j.bmc.2010.11.022
BindingDB Entry DOI: 10.7270/Q21G0MJC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%