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Compile Data Set for Download or QSAR

Found 8 hits from CNRS USR-3151   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM7377
PNG
(4-{7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol | ...)
Show SMILES CCCCc1c([nH]c2nccnc12)-c1ccc(O)cc1
Show InChI InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
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n/an/a 200n/an/an/an/an/an/a



CNRS USR-3151

Curated by ChEMBL


Assay Description
Inhibition of GST-fused recombinant CDK5/p25 expressed in Escherichia coli after 30 mins by scintillation counting


Bioorg Med Chem 17: 5572-82 (2009)


Article DOI: 10.1016/j.bmc.2009.06.024
BindingDB Entry DOI: 10.7270/Q22J6BWT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50295352
PNG
(2-(2-{2-[4-(7-Butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)...)
Show SMILES CCCCc1c([nH]c2nccnc12)-c1ccc(OCCOCCOCCN)cc1
Show InChI InChI=1S/C22H30N4O3/c1-2-3-4-19-20(26-22-21(19)24-10-11-25-22)17-5-7-18(8-6-17)29-16-15-28-14-13-27-12-9-23/h5-8,10-11H,2-4,9,12-16,23H2,1H3,(H,25,26)
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n/an/a 660n/an/an/an/an/an/a



CNRS USR-3151

Curated by ChEMBL


Assay Description
Inhibition of GST-fused recombinant CDK5/p25 expressed in Escherichia coli after 30 mins by scintillation counting


Bioorg Med Chem 17: 5572-82 (2009)


Article DOI: 10.1016/j.bmc.2009.06.024
BindingDB Entry DOI: 10.7270/Q22J6BWT
More data for this
Ligand-Target Pair
Cell division control protein 28


(Saccharomyces cerevisiae)
BDBM7377
PNG
(4-{7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol | ...)
Show SMILES CCCCc1c([nH]c2nccnc12)-c1ccc(O)cc1
Show InChI InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
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n/an/a 2.50E+3n/an/an/an/an/an/a



CNRS USR-3151

Curated by ChEMBL


Assay Description
Inhibition of hemagglutinin-tagged Saccharomyces cerevisiae MNY629 Cdc28/Clb2


Bioorg Med Chem 17: 5572-82 (2009)


Article DOI: 10.1016/j.bmc.2009.06.024
BindingDB Entry DOI: 10.7270/Q22J6BWT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50295354
PNG
(2-(1-{2-[2-(2-Aminoethoxy)ethoxy]ethyl}-1H-[1,2,3]...)
Show SMILES CCCCc1c([nH]c2nccnc12)-c1ccc(O)c(c1)-c1cn(CCOCCOCCN)nn1
Show InChI InChI=1S/C24H31N7O3/c1-2-3-4-18-22(28-24-23(18)26-8-9-27-24)17-5-6-21(32)19(15-17)20-16-31(30-29-20)10-12-34-14-13-33-11-7-25/h5-6,8-9,15-16,32H,2-4,7,10-14,25H2,1H3,(H,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



CNRS USR-3151

Curated by ChEMBL


Assay Description
Inhibition of GST-fused recombinant CDK5/p25 expressed in Escherichia coli after 30 mins by scintillation counting


Bioorg Med Chem 17: 5572-82 (2009)


Article DOI: 10.1016/j.bmc.2009.06.024
BindingDB Entry DOI: 10.7270/Q22J6BWT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50295355
PNG
(2-(1-{2-[2-(2-Aminoethoxy)ethoxy]ethyl}-1H-[1,2,3]...)
Show SMILES CCCCc1c(-c2ccc(O)c(c2)-c2cn(CCOCCOCCN)nn2)n(C)c2nccnc12
Show InChI InChI=1S/C25H33N7O3/c1-3-4-5-19-23-25(28-10-9-27-23)31(2)24(19)18-6-7-22(33)20(16-18)21-17-32(30-29-21)11-13-35-15-14-34-12-8-26/h6-7,9-10,16-17,33H,3-5,8,11-15,26H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



CNRS USR-3151

Curated by ChEMBL


Assay Description
Inhibition of GST-fused recombinant CDK5/p25 expressed in Escherichia coli after 30 mins by scintillation counting


Bioorg Med Chem 17: 5572-82 (2009)


Article DOI: 10.1016/j.bmc.2009.06.024
BindingDB Entry DOI: 10.7270/Q22J6BWT
More data for this
Ligand-Target Pair
Cell division control protein 28


(Saccharomyces cerevisiae)
BDBM50295351
PNG
(CHEMBL560452 | N-methyl-aloisine A)
Show SMILES CCCCc1c(-c2ccc(O)cc2)n(C)c2nccnc12
Show InChI InChI=1S/C17H19N3O/c1-3-4-5-14-15-17(19-11-10-18-15)20(2)16(14)12-6-8-13(21)9-7-12/h6-11,21H,3-5H2,1-2H3
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n/an/a>3.30E+4n/an/an/an/an/an/a



CNRS USR-3151

Curated by ChEMBL


Assay Description
Inhibition of hemagglutinin-tagged Saccharomyces cerevisiae MNY629 Cdc28/Clb2


Bioorg Med Chem 17: 5572-82 (2009)


Article DOI: 10.1016/j.bmc.2009.06.024
BindingDB Entry DOI: 10.7270/Q22J6BWT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50295353
PNG
(2-(2-{2-[4-(7-Butyl-5-methyl-5H-pyrrolo[2,3-b]pyra...)
Show SMILES CCCCc1c(-c2ccc(OCCOCCOCCN)cc2)n(C)c2nccnc12
Show InChI InChI=1S/C23H32N4O3/c1-3-4-5-20-21-23(26-12-11-25-21)27(2)22(20)18-6-8-19(9-7-18)30-17-16-29-15-14-28-13-10-24/h6-9,11-12H,3-5,10,13-17,24H2,1-2H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



CNRS USR-3151

Curated by ChEMBL


Assay Description
Inhibition of GST-fused recombinant CDK5/p25 expressed in Escherichia coli after 30 mins by scintillation counting


Bioorg Med Chem 17: 5572-82 (2009)


Article DOI: 10.1016/j.bmc.2009.06.024
BindingDB Entry DOI: 10.7270/Q22J6BWT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50295351
PNG
(CHEMBL560452 | N-methyl-aloisine A)
Show SMILES CCCCc1c(-c2ccc(O)cc2)n(C)c2nccnc12
Show InChI InChI=1S/C17H19N3O/c1-3-4-5-14-15-17(19-11-10-18-15)20(2)16(14)12-6-8-13(21)9-7-12/h6-11,21H,3-5H2,1-2H3
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n/an/a 1.60E+5n/an/an/an/an/an/a



CNRS USR-3151

Curated by ChEMBL


Assay Description
Inhibition of GST-fused recombinant CDK5/p25 expressed in Escherichia coli after 30 mins by scintillation counting


Bioorg Med Chem 17: 5572-82 (2009)


Article DOI: 10.1016/j.bmc.2009.06.024
BindingDB Entry DOI: 10.7270/Q22J6BWT
More data for this
Ligand-Target Pair