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 CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3

InChI Key InChIKey=BTIHMVBBUGXLCJ-UHFFFAOYSA-N

Data  1 KI  13 IC50

PDB links: 6 PDB IDs match this monomer.

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 7585   

TargetCyclin-dependent kinase 1/G2/mitotic-specific cyclin-B(Spiny starfish)
Institut Curie

LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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 Depth
Date in BDB:
2/7/2006
Entry Details Article
PubMed
TargetCyclin-dependent kinase 5 activator 1(Human)
Institut Curie

LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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
In Depth
Date in BDB:
2/7/2006
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetCyclin-dependent kinase 1/G2/mitotic-specific cyclin-B(Spiny starfish)
Institut Curie

LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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 Depth
Date in BDB:
2/8/2006
Entry Details Article
PubMed
TargetCyclin-dependent kinase 1(Human)
Charles University

Curated by ChEMBL
LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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 Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetCyclin-dependent kinase 1(Human)
Charles University

Curated by ChEMBL
LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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 Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetCyclin-H/Cyclin-dependent kinase 7(Human)
Icahn School of Medicine At Mount Sinai

Curated by ChEMBL
LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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 Depth
Date in BDB:
7/25/2014
Entry Details Article
PubMed
TargetCyclin-dependent kinase 2/G1/S-specific cyclin-E1(Human)
Icahn School of Medicine At Mount Sinai

Curated by ChEMBL
LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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
In Depth
Date in BDB:
7/25/2014
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetCyclin-dependent kinase 4/G1/S-specific cyclin-D1(Human)
Icahn School of Medicine At Mount Sinai

Curated by ChEMBL
LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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 Depth
Date in BDB:
7/25/2014
Entry Details Article
PubMed
TargetCyclin-dependent kinase/G2/mitotic-specific cyclin- 1(Human)
Icahn School of Medicine At Mount Sinai

Curated by ChEMBL
LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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 Depth
Date in BDB:
7/25/2014
Entry Details Article
PubMed
TargetCyclin-dependent kinase 9(Human)
Virostatics

US Patent
LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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 Depth
Date in BDB:
5/8/2019
Entry Details
Go to US Patent

TargetCyclin-T1/Cyclin-dependent kinase 9(Human)
Virostatics

US Patent
LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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 Depth
Date in BDB:
3/10/2020
Entry Details
Go to US Patent

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

Curated by ChEMBL
LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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 Depth
Date in BDB:
3/21/2022
Entry Details Article
PubMed
TargetCdk-related protein kinase 6(Plasmodium falciparum)
University of North Carolina At Chapel Hill

Curated by ChEMBL
LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of N-terminal 6His-tagged plasmodium falciparum PK6 expressed in Escherichia coli BL21(DE3) incubated for 15 mins in presence of [gamma-32...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/17/2024
Entry Details
PubMed
TargetAldo-keto reductase family 1 member C3(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM7585(2,6,9-Trisubstituted purine deriv. 27 | CHEMBL5238...)
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 Depth
Date in BDB:
3/21/2022
Entry Details Article
PubMed