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Compile Data Set for Download or QSAR

Found 258 hits with Last Name = 'bettayeb' and Initial = 'k'   
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))
BDBM50371399
PNG
(MERIOLIN 6)
Show SMILES CC(C)Oc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C14H15N5O/c1-8(2)20-11-4-6-16-13-12(11)9(7-18-13)10-3-5-17-14(15)19-10/h3-8H,1-2H3,(H,16,18)(H2,15,17,19)
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n/an/a 3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50371400
PNG
(MERIOLIN 5)
Show SMILES CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)
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n/an/a 3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK2/cyclin A expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50371400
PNG
(MERIOLIN 5)
Show SMILES CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)
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n/an/a 3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 4n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...


J Med Chem 52: 655-63 (2009)


Article DOI: 10.1021/jm801340z
BindingDB Entry DOI: 10.7270/Q2WQ024J
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50371401
PNG
(MERIOLIN 4)
Show SMILES CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C13H13N5O/c1-2-19-10-4-6-15-12-11(10)8(7-17-12)9-3-5-16-13(14)18-9/h3-7H,2H2,1H3,(H,15,17)(H2,14,16,18)
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n/an/a 5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50371399
PNG
(MERIOLIN 6)
Show SMILES CC(C)Oc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C14H15N5O/c1-8(2)20-11-4-6-16-13-12(11)9(7-18-13)10-3-5-17-14(15)19-10/h3-8H,1-2H3,(H,16,18)(H2,15,17,19)
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n/an/a 5.10n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK2/cyclin A expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50371400
PNG
(MERIOLIN 5)
Show SMILES CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)
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n/an/a 5.60n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50371399
PNG
(MERIOLIN 6)
Show SMILES CC(C)Oc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C14H15N5O/c1-8(2)20-11-4-6-16-13-12(11)9(7-18-13)10-3-5-17-14(15)19-10/h3-8H,1-2H3,(H,16,18)(H2,15,17,19)
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n/an/a 5.60n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50371402
PNG
(MERIOLIN 3)
Show SMILES COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
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n/an/a 6n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50371401
PNG
(MERIOLIN 4)
Show SMILES CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C13H13N5O/c1-2-19-10-4-6-15-12-11(10)8(7-17-12)9-3-5-16-13(14)18-9/h3-7H,2H2,1H3,(H,15,17)(H2,14,16,18)
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n/an/a 7n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50371401
PNG
(MERIOLIN 4)
Show SMILES CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C13H13N5O/c1-2-19-10-4-6-15-12-11(10)8(7-17-12)9-3-5-16-13(14)18-9/h3-7H,2H2,1H3,(H,15,17)(H2,14,16,18)
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n/an/a 7n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK2/cyclin A expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50371402
PNG
(MERIOLIN 3)
Show SMILES COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
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n/an/a 11n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK2/cyclin A expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50371403
PNG
(MERIOLIN 2)
Show SMILES Nc1nccc(n1)-c1c[nH]c2nccc(O)c12
Show InChI InChI=1S/C11H9N5O/c12-11-14-3-1-7(16-11)6-5-15-10-9(6)8(17)2-4-13-10/h1-5H,(H2,12,14,16)(H2,13,15,17)
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n/an/a 18n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50371403
PNG
(MERIOLIN 2)
Show SMILES Nc1nccc(n1)-c1c[nH]c2nccc(O)c12
Show InChI InChI=1S/C11H9N5O/c12-11-14-3-1-7(16-11)6-5-15-10-9(6)8(17)2-4-13-10/h1-5H,(H2,12,14,16)(H2,13,15,17)
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n/an/a 18n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK2/cyclin A expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50371405
PNG
(CHEMBL411704)
Show SMILES COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n21
Show InChI InChI=1S/C15H13N7O/c1-23-10-4-7-18-13-12(10)11(8-2-5-19-14(16)21-8)9-3-6-20-15(17)22(9)13/h2-7H,1H3,(H2,17,20)(H2,16,19,21)
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n/an/a 26n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50371404
PNG
(MERIOLIN 1)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C11H9N5/c12-11-14-5-3-9(16-11)8-6-15-10-7(8)2-1-4-13-10/h1-6H,(H,13,15)(H2,12,14,16)
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n/an/a 26n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50191431
PNG
(5-bromoindirubin-3'-oxime | CHEMBL379494)
Show SMILES Oc1[nH]c2ccc(Br)cc2c1-c1[nH]c2ccccc2c1N=O |(-3.06,-37.14,;-2.59,-35.67,;-1.13,-35.19,;-1.13,-33.66,;.01,-32.64,;-.31,-31.14,;-1.78,-30.66,;-2.1,-29.16,;-2.91,-31.69,;-2.59,-33.18,;-3.49,-34.43,;-5.03,-34.43,;-5.94,-35.7,;-7.42,-35.22,;-8.76,-35.99,;-10.1,-35.22,;-10.09,-33.67,;-8.76,-32.9,;-7.43,-33.67,;-5.95,-33.18,;-5.48,-31.71,;-6.52,-30.57,)|
Show InChI InChI=1S/C16H10BrN3O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)15-14(20-22)9-3-1-2-4-11(9)18-15/h1-7,18-19,21H
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n/an/a 28n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(RAT)
BDBM50371402
PNG
(MERIOLIN 3)
Show SMILES COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
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n/an/a 29n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(RAT)
BDBM50371401
PNG
(MERIOLIN 4)
Show SMILES CCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C13H13N5O/c1-2-19-10-4-6-15-12-11(10)8(7-17-12)9-3-5-16-13(14)18-9/h3-7H,2H2,1H3,(H,15,17)(H2,14,16,18)
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n/an/a 32n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(RAT)
BDBM50371403
PNG
(MERIOLIN 2)
Show SMILES Nc1nccc(n1)-c1c[nH]c2nccc(O)c12
Show InChI InChI=1S/C11H9N5O/c12-11-14-3-1-7(16-11)6-5-15-10-9(6)8(17)2-4-13-10/h1-5H,(H2,12,14,16)(H2,13,15,17)
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n/an/a 35n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(RAT)
BDBM50371400
PNG
(MERIOLIN 5)
Show SMILES CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)
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n/an/a 37n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM27217
PNG
((2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 40n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...


J Med Chem 52: 655-63 (2009)


Article DOI: 10.1021/jm801340z
BindingDB Entry DOI: 10.7270/Q2WQ024J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(RAT)
BDBM50371399
PNG
(MERIOLIN 6)
Show SMILES CC(C)Oc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C14H15N5O/c1-8(2)20-11-4-6-16-13-12(11)9(7-18-13)10-3-5-17-14(15)19-10/h3-8H,1-2H3,(H,16,18)(H2,15,17,19)
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n/an/a 40n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM27217
PNG
((2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 43n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...


J Med Chem 52: 655-63 (2009)


Article DOI: 10.1021/jm801340z
BindingDB Entry DOI: 10.7270/Q2WQ024J
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50371403
PNG
(MERIOLIN 2)
Show SMILES Nc1nccc(n1)-c1c[nH]c2nccc(O)c12
Show InChI InChI=1S/C11H9N5O/c12-11-14-3-1-7(16-11)6-5-15-10-9(6)8(17)2-4-13-10/h1-5H,(H2,12,14,16)(H2,13,15,17)
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n/an/a 50n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50371409
PNG
(CHEMBL271597)
Show SMILES Nc1nccc(n1)-c1c[nH]c2nccc(Cl)c12
Show InChI InChI=1S/C11H8ClN5/c12-7-1-3-14-10-9(7)6(5-16-10)8-2-4-15-11(13)17-8/h1-5H,(H,14,16)(H2,13,15,17)
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n/an/a 50n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50371409
PNG
(CHEMBL271597)
Show SMILES Nc1nccc(n1)-c1c[nH]c2nccc(Cl)c12
Show InChI InChI=1S/C11H8ClN5/c12-7-1-3-14-10-9(7)6(5-16-10)8-2-4-15-11(13)17-8/h1-5H,(H,14,16)(H2,13,15,17)
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n/an/a 60n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK2/cyclin A expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 [99-307]


(Homo sapiens (Human))
BDBM27218
PNG
((2R)-2-({4-[(3-chlorophenyl)amino]-8-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)n2ncc(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15-9-21-26-17(15)24-18(23-16(10-27)12(3)4)25-19(26)22-14-7-5-6-13(20)8-14/h5-9,11-12,16,27H,10H2,1-4H3,(H2,22,23,24,25)/t16-/m0/s1
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n/an/a 60n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...


J Med Chem 52: 655-63 (2009)


Article DOI: 10.1021/jm801340z
BindingDB Entry DOI: 10.7270/Q2WQ024J
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM27218
PNG
((2R)-2-({4-[(3-chlorophenyl)amino]-8-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)n2ncc(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15-9-21-26-17(15)24-18(23-16(10-27)12(3)4)25-19(26)22-14-7-5-6-13(20)8-14/h5-9,11-12,16,27H,10H2,1-4H3,(H2,22,23,24,25)/t16-/m0/s1
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n/an/a 60n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...


J Med Chem 52: 655-63 (2009)


Article DOI: 10.1021/jm801340z
BindingDB Entry DOI: 10.7270/Q2WQ024J
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 70n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...


J Med Chem 52: 655-63 (2009)


Article DOI: 10.1021/jm801340z
BindingDB Entry DOI: 10.7270/Q2WQ024J
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 5 activator 1 [99-307]


(Homo sapiens (Human))
BDBM27217
PNG
((2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 70n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...


J Med Chem 52: 655-63 (2009)


Article DOI: 10.1021/jm801340z
BindingDB Entry DOI: 10.7270/Q2WQ024J
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))
BDBM27217
PNG
((2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 73n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...


J Med Chem 52: 655-63 (2009)


Article DOI: 10.1021/jm801340z
BindingDB Entry DOI: 10.7270/Q2WQ024J
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 [99-307]


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 75n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...


J Med Chem 52: 655-63 (2009)


Article DOI: 10.1021/jm801340z
BindingDB Entry DOI: 10.7270/Q2WQ024J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(RAT)
BDBM50371405
PNG
(CHEMBL411704)
Show SMILES COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n21
Show InChI InChI=1S/C15H13N7O/c1-23-10-4-7-18-13-12(10)11(8-2-5-19-14(16)21-8)9-3-6-20-15(17)22(9)13/h2-7H,1H3,(H2,17,20)(H2,16,19,21)
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n/an/a 80n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))
BDBM27218
PNG
((2R)-2-({4-[(3-chlorophenyl)amino]-8-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)n2ncc(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15-9-21-26-17(15)24-18(23-16(10-27)12(3)4)25-19(26)22-14-7-5-6-13(20)8-14/h5-9,11-12,16,27H,10H2,1-4H3,(H2,22,23,24,25)/t16-/m0/s1
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n/an/a 80n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...


J Med Chem 52: 655-63 (2009)


Article DOI: 10.1021/jm801340z
BindingDB Entry DOI: 10.7270/Q2WQ024J
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50371405
PNG
(CHEMBL411704)
Show SMILES COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n21
Show InChI InChI=1S/C15H13N7O/c1-23-10-4-7-18-13-12(10)11(8-2-5-19-14(16)21-8)9-3-6-20-15(17)22(9)13/h2-7H,1H3,(H2,17,20)(H2,16,19,21)
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n/an/a 80n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK2/cyclin A expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM7401
PNG
((2 Z,3 E)-6-Bromoindirubin-3 -oxime | (3E)-6-bromo...)
Show SMILES Brc1ccc2C(C(=O)Nc2c1)c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,13,18H,(H,19,21)
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n/an/a 83n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50371404
PNG
(MERIOLIN 1)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C11H9N5/c12-11-14-5-3-9(16-11)8-6-15-10-7(8)2-1-4-13-10/h1-6H,(H,13,15)(H2,12,14,16)
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n/an/a 90n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK2/cyclin A expressed in insect cells


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50371405
PNG
(CHEMBL411704)
Show SMILES COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n21
Show InChI InChI=1S/C15H13N7O/c1-23-10-4-7-18-13-12(10)11(8-2-5-19-14(16)21-8)9-3-6-20-15(17)22(9)13/h2-7H,1H3,(H2,17,20)(H2,16,19,21)
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n/an/a 90n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50252977
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-[O-(2-diethylaminoet...)
Show SMILES CCN(CC)CCO\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12
Show InChI InChI=1S/C22H23BrN4O2/c1-3-27(4-2)11-12-29-26-20-16-7-5-6-8-17(16)24-21(20)19-15-10-9-14(23)13-18(15)25-22(19)28/h5-10,13,24H,3-4,11-12H2,1-2H3,(H,25,28)/b21-19-,26-20+
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n/an/a 90n/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


J Med Chem 51: 6421-31 (2008)


Article DOI: 10.1021/jm800648y
BindingDB Entry DOI: 10.7270/Q22808JG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50132003
PNG
((Z)-1H,1''H-[2,3'']Biindolylidene-3,2''-dione 3-ox...)
Show SMILES Oc1[nH]c2ccccc2c1-c1[nH]c2ccccc2c1N=O |(1.71,2.82,;2.18,1.35,;3.65,.86,;3.62,-.68,;4.77,-1.7,;4.44,-3.2,;2.97,-3.66,;1.85,-2.62,;2.18,-1.13,;1.27,.12,;-.27,.12,;-1.18,-1.12,;-2.65,-.64,;-3.96,-1.41,;-5.29,-.64,;-5.29,.9,;-3.96,1.68,;-2.63,.9,;-1.16,1.38,;-.69,2.84,;-1.7,3.98,)|
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H
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n/an/a 100n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50252951
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-[O-(2,3-dihydroxypro...)
Show SMILES OCC(O)CO\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12
Show InChI InChI=1S/C19H16BrN3O4/c20-10-5-6-12-15(7-10)22-19(26)16(12)18-17(23-27-9-11(25)8-24)13-3-1-2-4-14(13)21-18/h1-7,11,21,24-25H,8-9H2,(H,22,26)/b18-16-,23-17+
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n/an/a 110n/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


J Med Chem 51: 6421-31 (2008)


Article DOI: 10.1021/jm800648y
BindingDB Entry DOI: 10.7270/Q22808JG
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(RAT)
BDBM50371409
PNG
(CHEMBL271597)
Show SMILES Nc1nccc(n1)-c1c[nH]c2nccc(Cl)c12
Show InChI InChI=1S/C11H8ClN5/c12-7-1-3-14-10-9(7)6(5-16-10)8-2-4-15-11(13)17-8/h1-5H,(H,14,16)(H2,13,15,17)
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n/an/a 130n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 [99-307]


(Homo sapiens (Human))
BDBM27220
PNG
((2S)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1...)
Show SMILES CC[C@@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m0/s1
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n/an/a 130n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...


J Med Chem 52: 655-63 (2009)


Article DOI: 10.1021/jm801340z
BindingDB Entry DOI: 10.7270/Q2WQ024J
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(RAT)
BDBM50371404
PNG
(MERIOLIN 1)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C11H9N5/c12-11-14-5-3-9(16-11)8-6-15-10-7(8)2-1-4-13-10/h1-6H,(H,13,15)(H2,12,14,16)
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n/an/a 130n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50420297
PNG
(CHEMBL2089032)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccn3)nc(NC[C@@H](O)CO)nc12 |r|
Show InChI InChI=1S/C23H27N7O2/c1-15(2)30-14-27-20-21(28-23(29-22(20)30)26-12-18(32)13-31)25-11-16-6-8-17(9-7-16)19-5-3-4-10-24-19/h3-10,14-15,18,31-32H,11-13H2,1-2H3,(H2,25,26,28,29)/t18-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells


Eur J Med Chem 56: 210-216 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.033
BindingDB Entry DOI: 10.7270/Q2ST7R34
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))
BDBM50420301
PNG
(CHEMBL2089036)
Show SMILES CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(cc2)-c2ccccn2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C28H36N8O3/c1-17(2)23(29)27(38)39-15-21(37)14-32-28-34-25(24-26(35-28)36(16-33-24)18(3)4)31-13-19-8-10-20(11-9-19)22-7-5-6-12-30-22/h5-12,16-18,21,23,37H,13-15,29H2,1-4H3,(H2,31,32,34,35)/t21-,23+/m1/s1
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CK1 after 30 mins by liquid scintillation counter


Eur J Med Chem 56: 210-216 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.033
BindingDB Entry DOI: 10.7270/Q2ST7R34
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50377970
PNG
(CHEMBL1203920)
Show SMILES OC[C@H]1O[C@@](CO)(OC2O[C@H](COC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1
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n/an/a 150n/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


J Med Chem 51: 6421-31 (2008)


Article DOI: 10.1021/jm800648y
BindingDB Entry DOI: 10.7270/Q22808JG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50371402
PNG
(MERIOLIN 3)
Show SMILES COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Show InChI InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
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n/an/a 170n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli


J Med Chem 51: 737-51 (2008)


Article DOI: 10.1021/jm700940h
BindingDB Entry DOI: 10.7270/Q2ZP46ZR
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50420301
PNG
(CHEMBL2089036)
Show SMILES CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(cc2)-c2ccccn2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C28H36N8O3/c1-17(2)23(29)27(38)39-15-21(37)14-32-28-34-25(24-26(35-28)36(16-33-24)18(3)4)31-13-19-8-10-20(11-9-19)22-7-5-6-12-30-22/h5-12,16-18,21,23,37H,13-15,29H2,1-4H3,(H2,31,32,34,35)/t21-,23+/m1/s1
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells


Eur J Med Chem 56: 210-216 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.033
BindingDB Entry DOI: 10.7270/Q2ST7R34
More data for this
Ligand-Target Pair
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