BindingDB PrimarySearch

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: 11 IC50

PDB links: 4 PDB IDs match this monomer. 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 7585
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Cyclin-Dependent Kinase 1 (CDK1) (Marthasterias glacialis (starfish))	BDBM7585 ((R,S)-Roscovitine \| 2,6,9-Trisubstituted purine de...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	30
Institut Curie					Assay 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...				Bioorg Med Chem 7: 1281-93 (1999) Article DOI: 10.1016/S0968-0896(99)00064-4 BindingDB Entry DOI: 10.7270/Q23776X6
Institut Curie					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5) (Homo sapiens (Human))	BDBM7585 ((R,S)-Roscovitine \| 2,6,9-Trisubstituted purine de...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	30
Institut Curie					Assay 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...				Bioorg Med Chem 7: 1281-93 (1999) Article DOI: 10.1016/S0968-0896(99)00064-4 BindingDB Entry DOI: 10.7270/Q23776X6
Institut Curie					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1) (Marthasterias glacialis (starfish))	BDBM7585 ((R,S)-Roscovitine \| 2,6,9-Trisubstituted purine de...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	7.2	30
Institut Curie					Assay 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...				J Med Chem 43: 1282-92 (2000) Article DOI: 10.1021/jm9911130 BindingDB Entry DOI: 10.7270/Q2K935R2
Institut Curie					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM7585 ((R,S)-Roscovitine \| 2,6,9-Trisubstituted purine de...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.				J Med Chem 40: 408-12 (1997) Article DOI: 10.1021/jm960666x BindingDB Entry DOI: 10.7270/Q2GF0SNG
Charles University Curated by ChEMBL					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM7585 ((R,S)-Roscovitine \| 2,6,9-Trisubstituted purine de...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	n/a
Universität Hamburg Curated by ChEMBL					Assay Description In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.				J Med Chem 42: 2909-19 (1999) Article DOI: 10.1021/jm9900570 BindingDB Entry DOI: 10.7270/Q21C1W2R
Universität Hamburg Curated by ChEMBL					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9) (Homo sapiens (Human))	BDBM7585 ((R,S)-Roscovitine \| 2,6,9-Trisubstituted purine de...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description The activity of the compounds described in the present invention can be determined by measuring the phosphorylation of a fluorescently-labeled peptid...				Bioorg Med Chem Lett 18: 1022-6 (2008) BindingDB Entry DOI: 10.7270/Q2RB76X4
GSK					More data for this Ligand-Target Pair
CDK2/CycE (Homo sapiens (Human))	BDBM7585 ((R,S)-Roscovitine \| 2,6,9-Trisubstituted purine de...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay 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 ...				J Med Chem 57: 578-99 (2014) Article DOI: 10.1021/jm401073p BindingDB Entry DOI: 10.7270/Q28W3FSW
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 4 (CDK4) (Homo sapiens (Human))	BDBM7585 ((R,S)-Roscovitine \| 2,6,9-Trisubstituted purine de...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.42E+4	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay 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...				J Med Chem 57: 578-99 (2014) Article DOI: 10.1021/jm401073p BindingDB Entry DOI: 10.7270/Q28W3FSW
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM7585 ((R,S)-Roscovitine \| 2,6,9-Trisubstituted purine de...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.69E+3	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Inhibition of His-6-tagged recombinant human CDK1/cyclinB1 expressed in baculovirus-infected sf9 cells by liquid scintillation counting in presence o...				J Med Chem 57: 578-99 (2014) Article DOI: 10.1021/jm401073p BindingDB Entry DOI: 10.7270/Q28W3FSW
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					More data for this Ligand-Target Pair
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM7585 ((R,S)-Roscovitine \| 2,6,9-Trisubstituted purine de...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
VIROSTATICS SRL US Patent					Assay Description The activity of the compounds described in the present invention can be determined by measuring the phosphorylation of a fluorescently-labeled peptid...				US Patent US9617225 (2017) BindingDB Entry DOI: 10.7270/Q29W0HK6
VIROSTATICS SRL US Patent					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7) (Homo sapiens (Human))	BDBM7585 ((R,S)-Roscovitine \| 2,6,9-Trisubstituted purine de...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	490	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Inhibition of His-6-tagged recombinant human CDK7/cyclinH expressed in baculovirus-infected sf9 cells using biotinyl-Ahx-(YSPTSPS)4 as substrate afte...				J Med Chem 57: 578-99 (2014) Article DOI: 10.1021/jm401073p BindingDB Entry DOI: 10.7270/Q28W3FSW
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					More data for this Ligand-Target Pair