BDBM7585 (R,S)-Roscovitine::2,6,9-Trisubstituted purine deriv. 27::2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol::CHEMBL52387::US10294218, Example Roscovitine::US9617225, Roscovitine

SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1

InChI Key InChIKey=BTIHMVBBUGXLCJ-UHFFFAOYSA-N

Data  1 KI  12 IC50

PDB links: 6 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 7585   

TargetAldo-keto reductase family 1 member C3(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataKi:  1.40E+3nMAssay Description:Inhibition of human AKR1C3 expressed in Escherichia coli incubated for 30 mins in presence of NADPH regeneration system by UHPLC analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCyclin-dependent kinase 5 activator 1(Homo sapiens (Human))
Institut Curie

LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50:  160nMT: 2°CAssay Description:Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...More data for this Ligand-Target Pair
TargetCyclin-dependent kinase 1/G2/mitotic-specific cyclin-B(Marthasterias glacialis (starfish))
Institut Curie

LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50:  650nMpH: 7.2 T: 2°CAssay Description:Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCyclin-dependent kinase 1(Homo sapiens (Human))
Charles University

Curated by ChEMBL
LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50:  650nMAssay Description:Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCyclin-dependent kinase 1(Homo sapiens (Human))
Charles University

Curated by ChEMBL
LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50:  650nMAssay Description:In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCyclin-H/Cyclin-dependent kinase 7(Homo sapiens (Human))
Icahn School Of Medicine At Mount Sinai

Curated by ChEMBL
LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50:  490nMAssay Description:Inhibition of His-6-tagged recombinant human CDK7/cyclinH expressed in baculovirus-infected sf9 cells using biotinyl-Ahx-(YSPTSPS)4 as substrate afte...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCyclin-dependent kinase 4/G1/S-specific cyclin-D1(Homo sapiens (Human))
Icahn School Of Medicine At Mount Sinai

Curated by ChEMBL
LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50:  1.42E+4nMAssay Description:Inhibition of His-6-tagged recombinant human CDK4/cyclinD1 using GST-retinoblastoma (773 to 928) as substrate after 45 mins by liquid scintillation c...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCyclin-dependent kinase/G2/mitotic-specific cyclin- 1(Homo sapiens (Human))
Icahn School Of Medicine At Mount Sinai

Curated by ChEMBL
LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50:  2.69E+3nMAssay Description:Inhibition of His-6-tagged recombinant human CDK1/cyclinB1 expressed in baculovirus-infected sf9 cells by liquid scintillation counting in presence o...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCyclin-dependent kinase 9(Homo sapiens (Human))
Virostatics

US Patent
LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50: <100nMAssay Description:The activity of the compounds described in the present invention can be determined by measuring the phosphorylation of a fluorescently-labeled peptid...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCyclin-T1/Cyclin-dependent kinase 9(Homo sapiens (Human))
Virostatics

US Patent
LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50: <100nMAssay Description:The activity of the compounds described in the present invention can be determined by measuring the phosphorylation of a fluorescently-labeled peptid...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetAldo-keto reductase family 1 member C3(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50:  2.15E+3nMAssay Description:Inhibition of human AKR1C3 expressed in Escherichia coli incubated for 30 mins in presence of NADPH regeneration system by UHPLC analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCyclin-dependent kinase 1/G2/mitotic-specific cyclin-B(Marthasterias glacialis (starfish))
Institut Curie

LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50:  650nMT: 2°CAssay Description:Kinase activities were assayed in buffers containing substrate, enzyme, and inhibitor at 30 °C in the presence of 15 uM ATP/ [gamma-32P] ATP. 32...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCyclin-dependent kinase 2/G1/S-specific cyclin-E1(Homo sapiens (Human))
Icahn School Of Medicine At Mount Sinai

Curated by ChEMBL
LigandPNGBDBM7585((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Affinity DataIC50:  100nMAssay Description:Inhibition of His-6-tagged recombinant human CDK2/cyclinE expressed in baculovirus-infected sf9 cells using histone H1 as substrate after 10 mins by ...More data for this Ligand-Target Pair