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Compile Data Set for Download or QSAR

Found 6908 hits Enz. Inhib. hit(s) with Target = 'Cyclin-dependent kinase' AND taxid = 10383   
Target
(Institution)
LigandTarget
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))
BDBM50431339
PNG
(CHEMBL2348843)
Show SMILES CNc1nc(c(s1)-c1ccnc(Nc2ccc(cc2)S(N)(=O)=O)n1)C(F)(F)F
Show InChI InChI=1S/C15H13F3N6O2S2/c1-20-14-24-12(15(16,17)18)11(27-14)10-6-7-21-13(23-10)22-8-2-4-9(5-3-8)28(19,25)26/h2-7H,1H3,(H,20,24)(H2,19,25,26)(H,21,22,23)
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0.5n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12621
PNG
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)
Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
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1 -53.4n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM12621
PNG
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)
Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
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1 -53.4n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50431338
PNG
(CHEMBL2348844)
Show SMILES CNc1ncc(s1)-c1ccnc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H14N6O2S2/c1-16-14-18-8-12(23-14)11-6-7-17-13(20-11)19-9-2-4-10(5-3-9)24(15,21)22/h2-8H,1H3,(H,16,18)(H2,15,21,22)(H,17,19,20)
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1n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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1 -50.9n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12623
PNG
(2,4-Diamino-5-ketopyrimidine 41 | 2-N-(1-methanesu...)
Show SMILES COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H20F3N5O4S/c1-30-12-7-11(19)14(20)15(21)13(12)16(27)10-8-23-18(25-17(10)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)
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1 -53.4n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50431340
PNG
(CHEMBL2348842)
Show SMILES CNc1nc(c(s1)-c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1)C(F)(F)F
Show InChI InChI=1S/C15H13F3N6O2S2/c1-20-14-24-12(15(16,17)18)11(27-14)10-5-6-21-13(23-10)22-8-3-2-4-9(7-8)28(19,25)26/h2-7H,1H3,(H,20,24)(H2,19,25,26)(H,21,22,23)
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1.5n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM12623
PNG
(2,4-Diamino-5-ketopyrimidine 41 | 2-N-(1-methanesu...)
Show SMILES COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H20F3N5O4S/c1-30-12-7-11(19)14(20)15(21)13(12)16(27)10-8-23-18(25-17(10)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)
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2 -51.6n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431340
PNG
(CHEMBL2348842)
Show SMILES CNc1nc(c(s1)-c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1)C(F)(F)F
Show InChI InChI=1S/C15H13F3N6O2S2/c1-20-14-24-12(15(16,17)18)11(27-14)10-5-6-21-13(23-10)22-8-3-2-4-9(7-8)28(19,25)26/h2-7H,1H3,(H,20,24)(H2,19,25,26)(H,21,22,23)
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2n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM8061
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 32 | 4...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)N(=O)=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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2 -50.5n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM81430
PNG
(CDK Inhibitor, 3)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C15H16N6O2S2/c1-9-13(24-15(17-2)19-9)12-6-7-18-14(21-12)20-10-4-3-5-11(8-10)25(16,22)23/h3-8H,1-2H3,(H,17,19)(H2,16,22,23)(H,18,20,21)
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2n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431363
PNG
(CHEMBL46429)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C15H14N6O2S/c1-9-13(24-15(16-2)18-9)12-6-7-17-14(20-12)19-10-4-3-5-11(8-10)21(22)23/h3-8H,1-2H3,(H,16,18)(H,17,19,20)
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2n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50423753
PNG
(CHEMBL601064)
Show SMILES Cc1nc2CCc3cnc(Nc4cccc(c4)[N+]([O-])=O)nc3-c2s1
Show InChI InChI=1S/C16H13N5O2S/c1-9-18-13-6-5-10-8-17-16(20-14(10)15(13)24-9)19-11-3-2-4-12(7-11)21(22)23/h2-4,7-8H,5-6H2,1H3,(H,17,19,20)
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2n/an/an/an/an/an/an/an/a



University of St. Andrews

Curated by ChEMBL


Assay Description
inhibition of CDK9/CyclinT1


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50431335
PNG
(CHEMBL2348847)
Show SMILES CNc1nc(C2CC2)c(s1)-c1ccnc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C17H18N6O2S2/c1-19-17-23-14(10-2-3-10)15(26-17)13-8-9-20-16(22-13)21-11-4-6-12(7-5-11)27(18,24)25/h4-10H,2-3H2,1H3,(H,19,23)(H2,18,24,25)(H,20,21,22)
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2n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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2.90 -48.2n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM12621
PNG
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)
Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
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3 -50.6n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12619
PNG
(2,4-Diamino-5-ketopyrimidine 37 | 5-[(2-fluoro-6-m...)
Show SMILES COc1cccc(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H22FN5O4S/c1-28-14-5-3-4-13(19)15(14)16(25)12-10-21-18(23-17(12)20)22-11-6-8-24(9-7-11)29(2,26)27/h3-5,10-11H,6-9H2,1-2H3,(H3,20,21,22,23)
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3 -50.6n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50443449
PNG
(CHEMBL3087442)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(=O)(=O)NCCOC)ncc1F
Show InChI InChI=1S/C18H21FN6O3S2/c1-11-16(29-18(20-2)23-11)15-14(19)10-21-17(25-15)24-12-5-4-6-13(9-12)30(26,27)22-7-8-28-3/h4-6,9-10,22H,7-8H2,1-3H3,(H,20,23)(H,21,24,25)
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3n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50443455
PNG
(CHEMBL3087448)
Show SMILES Cc1nc(N)sc1-c1nc(Nc2cccc(c2)S(N)(=O)=O)ncc1F
Show InChI InChI=1S/C14H13FN6O2S2/c1-7-12(24-13(16)19-7)11-10(15)6-18-14(21-11)20-8-3-2-4-9(5-8)25(17,22)23/h2-6H,1H3,(H2,16,19)(H2,17,22,23)(H,18,20,21)
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3n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM50443455
PNG
(CHEMBL3087448)
Show SMILES Cc1nc(N)sc1-c1nc(Nc2cccc(c2)S(N)(=O)=O)ncc1F
Show InChI InChI=1S/C14H13FN6O2S2/c1-7-12(24-13(16)19-7)11-10(15)6-18-14(21-11)20-8-3-2-4-9(5-8)25(17,22)23/h2-6H,1H3,(H2,16,19)(H2,17,22,23)(H,18,20,21)
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3n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50423754
PNG
(CHEMBL598992)
Show SMILES Nc1nc2CCc3cnc(Nc4cccc(c4)[N+]([O-])=O)nc3-c2s1
Show InChI InChI=1S/C15H12N6O2S/c16-14-19-11-5-4-8-7-17-15(20-12(8)13(11)24-14)18-9-2-1-3-10(6-9)21(22)23/h1-3,6-7H,4-5H2,(H2,16,19)(H,17,18,20)
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3n/an/an/an/an/an/an/an/a



University of St. Andrews

Curated by ChEMBL


Assay Description
inhibition of CDK9/CyclinT1


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431337
PNG
(CHEMBL2348845)
Show SMILES CNc1ncc(s1)-c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H14N6O2S2/c1-16-14-18-8-12(23-14)11-5-6-17-13(20-11)19-9-3-2-4-10(7-9)24(15,21)22/h2-8H,1H3,(H,16,18)(H2,15,21,22)(H,17,19,20)
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3n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431339
PNG
(CHEMBL2348843)
Show SMILES CNc1nc(c(s1)-c1ccnc(Nc2ccc(cc2)S(N)(=O)=O)n1)C(F)(F)F
Show InChI InChI=1S/C15H13F3N6O2S2/c1-20-14-24-12(15(16,17)18)11(27-14)10-6-7-21-13(23-10)22-8-2-4-9(5-3-8)28(19,25)26/h2-7H,1H3,(H,20,24)(H2,19,25,26)(H,21,22,23)
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3n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431349
PNG
(CHEMBL2348648)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCOCC2)ncc1F
Show InChI InChI=1S/C19H21FN6OS/c1-12-17(28-19(21-2)23-12)16-15(20)11-22-18(25-16)24-13-4-3-5-14(10-13)26-6-8-27-9-7-26/h3-5,10-11H,6-9H2,1-2H3,(H,21,23)(H,22,24,25)
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3n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM8061
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 32 | 4...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)N(=O)=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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4 -48.7n/an/an/an/an/a7.230



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50431337
PNG
(CHEMBL2348845)
Show SMILES CNc1ncc(s1)-c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H14N6O2S2/c1-16-14-18-8-12(23-14)11-5-6-17-13(20-11)19-9-3-2-4-10(7-9)24(15,21)22/h2-8H,1H3,(H,16,18)(H2,15,21,22)(H,17,19,20)
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4n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431360
PNG
(CHEMBL2347597)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(N)(=O)=O)ncc1F
Show InChI InChI=1S/C15H15FN6O2S2/c1-8-13(25-15(18-2)20-8)12-11(16)7-19-14(22-12)21-9-4-3-5-10(6-9)26(17,23)24/h3-7H,1-2H3,(H,18,20)(H2,17,23,24)(H,19,21,22)
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4n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431348
PNG
(CHEMBL2348649)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCNCC2)ncc1Cl
Show InChI InChI=1S/C19H22ClN7S/c1-12-17(28-19(21-2)24-12)16-15(20)11-23-18(26-16)25-13-4-3-5-14(10-13)27-8-6-22-7-9-27/h3-5,10-11,22H,6-9H2,1-2H3,(H,21,24)(H,23,25,26)
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4n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431350
PNG
(CHEMBL2348647)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCNCC2)ncc1F
Show InChI InChI=1S/C19H22FN7S/c1-12-17(28-19(21-2)24-12)16-15(20)11-23-18(26-16)25-13-4-3-5-14(10-13)27-8-6-22-7-9-27/h3-5,10-11,22H,6-9H2,1-2H3,(H,21,24)(H,23,25,26)
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4n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50431360
PNG
(CHEMBL2347597)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(N)(=O)=O)ncc1F
Show InChI InChI=1S/C15H15FN6O2S2/c1-8-13(25-15(18-2)20-8)12-11(16)7-19-14(22-12)21-9-4-3-5-10(6-9)26(17,23)24/h3-7H,1-2H3,(H,18,20)(H2,17,23,24)(H,19,21,22)
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4n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM12623
PNG
(2,4-Diamino-5-ketopyrimidine 41 | 2-N-(1-methanesu...)
Show SMILES COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H20F3N5O4S/c1-30-12-7-11(19)14(20)15(21)13(12)16(27)10-8-23-18(25-17(10)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)
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5 -49.3n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50443451
PNG
(CHEMBL3087444)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(C)(=O)=O)ncc1C#N
Show InChI InChI=1S/C17H16N6O2S2/c1-10-15(26-17(19-2)21-10)14-11(8-18)9-20-16(23-14)22-12-5-4-6-13(7-12)27(3,24)25/h4-7,9H,1-3H3,(H,19,21)(H,20,22,23)
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5n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM8336
PNG
(N-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-...)
Show SMILES O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1
Show InChI InChI=1S/C14H12N6O/c21-14(8-3-4-8)16-12-10-6-11(9-2-1-5-15-7-9)17-19-13(10)20-18-12/h1-2,5-8H,3-4H2,(H2,16,18,19,20,21)
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5 -46.7n/an/an/an/an/a7.521



GlaxoSmithKline



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM8337
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES Fc1cccc(c1F)-c1cc2c(NC(=O)C3CCCC3)n[nH]c2nn1
Show InChI InChI=1S/C17H15F2N5O/c18-12-7-3-6-10(14(12)19)13-8-11-15(22-24-16(11)23-21-13)20-17(25)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H2,20,22,23,24,25)
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5 -46.7n/an/an/an/an/a7.521



GlaxoSmithKline



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431347
PNG
(CHEMBL2348650)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1F
Show InChI InChI=1S/C20H24FN7S/c1-13-18(29-20(22-2)25-13)17-16(21)12-24-19(27-17)26-14-5-3-6-15(11-14)28-9-4-7-23-8-10-28/h3,5-6,11-12,23H,4,7-10H2,1-2H3,(H,22,25)(H,24,26,27)
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5n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431338
PNG
(CHEMBL2348844)
Show SMILES CNc1ncc(s1)-c1ccnc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H14N6O2S2/c1-16-14-18-8-12(23-14)11-6-7-17-13(20-11)19-9-2-4-10(5-3-9)24(15,21)22/h2-8H,1H3,(H,16,18)(H2,15,21,22)(H,17,19,20)
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5n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50431363
PNG
(CHEMBL46429)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C15H14N6O2S/c1-9-13(24-15(16-2)18-9)12-6-7-17-14(20-12)19-10-4-3-5-11(8-10)21(22)23/h3-8H,1-2H3,(H,16,18)(H,17,19,20)
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5n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431355
PNG
(CHEMBL2348642)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCNCC2)ncc1C#N
Show InChI InChI=1S/C20H22N8S/c1-13-18(29-20(22-2)25-13)17-14(11-21)12-24-19(27-17)26-15-4-3-5-16(10-15)28-8-6-23-7-9-28/h3-5,10,12,23H,6-9H2,1-2H3,(H,22,25)(H,24,26,27)
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5n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431358
PNG
(CHEMBL2348638)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(N)(=O)=O)ncc1C
Show InChI InChI=1S/C16H18N6O2S2/c1-9-8-19-15(21-11-5-4-6-12(7-11)26(17,23)24)22-13(9)14-10(2)20-16(18-3)25-14/h4-8H,1-3H3,(H,18,20)(H2,17,23,24)(H,19,21,22)
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5n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM17140
PNG
((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13
Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
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5.60 -46.6n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50425011
PNG
(CHEMBL2312182)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)[N+]([O-])=O)ncc1C#N
Show InChI InChI=1S/C16H13N7O2S/c1-9-14(26-16(18-2)20-9)13-10(7-17)8-19-15(22-13)21-11-4-3-5-12(6-11)23(24)25/h3-6,8H,1-2H3,(H,18,20)(H,19,21,22)
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6n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50425010
PNG
(CHEMBL2312183)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(N)(=O)=O)ncc1C#N
Show InChI InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23)
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6n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM12622
PNG
(2,4-Diamino-5-ketopyrimidine 40 | 5-[(4,5-difluoro...)
Show SMILES COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H21F2N5O4S/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24)
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6 -48.8n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12622
PNG
(2,4-Diamino-5-ketopyrimidine 40 | 5-[(4,5-difluoro...)
Show SMILES COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H21F2N5O4S/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24)
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6 -48.8n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50425010
PNG
(CHEMBL2312183)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(N)(=O)=O)ncc1C#N
Show InChI InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23)
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6n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50431353
PNG
(CHEMBL2348644)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2ccc(cc2)N2CCNCC2)ncc1C#N
Show InChI InChI=1S/C20H22N8S/c1-13-18(29-20(22-2)25-13)17-14(11-21)12-24-19(27-17)26-15-3-5-16(6-4-15)28-9-7-23-8-10-28/h3-6,12,23H,7-10H2,1-2H3,(H,22,25)(H,24,26,27)
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6n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM81430
PNG
(CDK Inhibitor, 3)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C15H16N6O2S2/c1-9-13(24-15(17-2)19-9)12-6-7-18-14(21-12)20-10-4-3-5-11(8-10)25(16,22)23/h3-8H,1-2H3,(H,17,19)(H2,16,22,23)(H,18,20,21)
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6n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM50443449
PNG
(CHEMBL3087442)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)S(=O)(=O)NCCOC)ncc1F
Show InChI InChI=1S/C18H21FN6O3S2/c1-11-16(29-18(20-2)23-11)15-14(19)10-21-17(25-15)24-12-5-4-6-13(9-12)30(26,27)22-7-8-28-3/h4-6,9-10,22H,7-8H2,1-3H3,(H,20,23)(H,21,24,25)
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6n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (unknown origin) by radiometric assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50425011
PNG
(CHEMBL2312182)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)[N+]([O-])=O)ncc1C#N
Show InChI InChI=1S/C16H13N7O2S/c1-9-14(26-16(18-2)20-9)13-10(7-17)8-19-15(22-13)21-11-4-3-5-12(6-11)23(24)25/h3-6,8H,1-2H3,(H,18,20)(H,19,21,22)
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6n/an/an/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
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