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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50043398   
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 1 (CDK1)


(Homo sapiens (human))
BDBM50440473
PNG
(CHEMBL2425904)
Show SMILES Nc1nc(Nc2ccc(cc2)S(=O)(=O)NCCO)nc(OCC2CCCCC2)c1[N+](=O)[N-]C#N
Show InChI InChI=1S/C20H26N8O5S/c21-13-23-28(30)17-18(22)26-20(27-19(17)33-12-14-4-2-1-3-5-14)25-15-6-8-16(9-7-15)34(31,32)24-10-11-29/h6-9,14,24,29H,1-5,10-12H2,(H3,22,25,26,27)/b28-23-
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n/an/a 71n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B (unknown origin)


Eur J Med Chem 68: 333-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.031
BindingDB Entry DOI: 10.7270/Q2ZW1NB0
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50440474
PNG
(CHEMBL2425903)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nc(N)c(c(OCC3CCCCC3)n2)[N+](=O)[N-]C#N)cc1
Show InChI InChI=1S/C19H24N8O4S/c1-22-32(29,30)15-9-7-14(8-10-15)24-19-25-17(21)16(27(28)23-12-20)18(26-19)31-11-13-5-3-2-4-6-13/h7-10,13,22H,2-6,11H2,1H3,(H3,21,24,25,26)/b27-23-
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n/an/a 140n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B (unknown origin)


Eur J Med Chem 68: 333-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.031
BindingDB Entry DOI: 10.7270/Q2ZW1NB0
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50440473
PNG
(CHEMBL2425904)
Show SMILES Nc1nc(Nc2ccc(cc2)S(=O)(=O)NCCO)nc(OCC2CCCCC2)c1[N+](=O)[N-]C#N
Show InChI InChI=1S/C20H26N8O5S/c21-13-23-28(30)17-18(22)26-20(27-19(17)33-12-14-4-2-1-3-5-14)25-15-6-8-16(9-7-15)34(31,32)24-10-11-29/h6-9,14,24,29H,1-5,10-12H2,(H3,22,25,26,27)/b28-23-
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n/an/a 560n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 (unknown origin)


Eur J Med Chem 68: 333-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.031
BindingDB Entry DOI: 10.7270/Q2ZW1NB0
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50440474
PNG
(CHEMBL2425903)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nc(N)c(c(OCC3CCCCC3)n2)[N+](=O)[N-]C#N)cc1
Show InChI InChI=1S/C19H24N8O4S/c1-22-32(29,30)15-9-7-14(8-10-15)24-19-25-17(21)16(27(28)23-12-20)18(26-19)31-11-13-5-3-2-4-6-13/h7-10,13,22H,2-6,11H2,1H3,(H3,21,24,25,26)/b27-23-
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n/an/a 775n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25 (unknown origin)


Eur J Med Chem 68: 333-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.031
BindingDB Entry DOI: 10.7270/Q2ZW1NB0
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50440473
PNG
(CHEMBL2425904)
Show SMILES Nc1nc(Nc2ccc(cc2)S(=O)(=O)NCCO)nc(OCC2CCCCC2)c1[N+](=O)[N-]C#N
Show InChI InChI=1S/C20H26N8O5S/c21-13-23-28(30)17-18(22)26-20(27-19(17)33-12-14-4-2-1-3-5-14)25-15-6-8-16(9-7-15)34(31,32)24-10-11-29/h6-9,14,24,29H,1-5,10-12H2,(H3,22,25,26,27)/b28-23-
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n/an/a 875n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of CDK9/CyclinT (unknown origin)


Eur J Med Chem 68: 333-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.031
BindingDB Entry DOI: 10.7270/Q2ZW1NB0
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM50440474
PNG
(CHEMBL2425903)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nc(N)c(c(OCC3CCCCC3)n2)[N+](=O)[N-]C#N)cc1
Show InChI InChI=1S/C19H24N8O4S/c1-22-32(29,30)15-9-7-14(8-10-15)24-19-25-17(21)16(27(28)23-12-20)18(26-19)31-11-13-5-3-2-4-6-13/h7-10,13,22H,2-6,11H2,1H3,(H3,21,24,25,26)/b27-23-
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n/an/a 1.50E+3n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of CDK7/Cyclin H (unknown origin)


Eur J Med Chem 68: 333-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.031
BindingDB Entry DOI: 10.7270/Q2ZW1NB0
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM50440473
PNG
(CHEMBL2425904)
Show SMILES Nc1nc(Nc2ccc(cc2)S(=O)(=O)NCCO)nc(OCC2CCCCC2)c1[N+](=O)[N-]C#N
Show InChI InChI=1S/C20H26N8O5S/c21-13-23-28(30)17-18(22)26-20(27-19(17)33-12-14-4-2-1-3-5-14)25-15-6-8-16(9-7-15)34(31,32)24-10-11-29/h6-9,14,24,29H,1-5,10-12H2,(H3,22,25,26,27)/b28-23-
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n/an/a 1.55E+3n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of CDK7/Cyclin H (unknown origin)


Eur J Med Chem 68: 333-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.031
BindingDB Entry DOI: 10.7270/Q2ZW1NB0
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50440474
PNG
(CHEMBL2425903)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nc(N)c(c(OCC3CCCCC3)n2)[N+](=O)[N-]C#N)cc1
Show InChI InChI=1S/C19H24N8O4S/c1-22-32(29,30)15-9-7-14(8-10-15)24-19-25-17(21)16(27(28)23-12-20)18(26-19)31-11-13-5-3-2-4-6-13/h7-10,13,22H,2-6,11H2,1H3,(H3,21,24,25,26)/b27-23-
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n/an/a 1.66E+3n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of CDK9/CyclinT (unknown origin)


Eur J Med Chem 68: 333-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.031
BindingDB Entry DOI: 10.7270/Q2ZW1NB0
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM5566
PNG
(2,6-Diamino-4-cyclohexylmethoxy-5-nitrosopyrimidin...)
Show SMILES Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
Show InChI InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B (unknown origin)


Eur J Med Chem 68: 333-8 (2013)


Article DOI: 10.1016/j.ejmech.2013.07.031
BindingDB Entry DOI: 10.7270/Q2ZW1NB0
More data for this
Ligand-Target Pair