BDBM7528 2,6,9-Trisubstituted purine deriv. 23::CHEMBL3085242::[(2R)-1-[6-(benzylamino)-9-cyclohexyl-9H-purin-2-yl]pyrrolidin-2-yl]methanol

SMILES: OC[C@H]1CCCN1c1nc(NCc2ccccc2)c2ncn(C3CCCCC3)c2n1

InChI Key: InChIKey=OQSNGKVKWDKCCC-LJQANCHMSA-N

Data: 4 IC50

PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 7528   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cyclin-Dependent Kinase 1 (CDK1) (Marthasterias glacialis (starfish))	BDBM7528 (2,6,9-Trisubstituted purine deriv. 23 | CHEMBL3085...) Show SMILES OC[C@H]1CCCN1c1nc(NCc2ccccc2)c2ncn(C3CCCCC3)c2n1 |r| Show InChI InChI=1S/C23H30N6O/c30-15-19-12-7-13-28(19)23-26-21(24-14-17-8-3-1-4-9-17)20-22(27-23)29(16-25-20)18-10-5-2-6-11-18/h1,3-4,8-9,16,18-19,30H,2,5-7,10-15H2,(H,24,26,27)/t19-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+4	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
					More data for this Ligand-Target Pair
Cyclin-dependent-like kinase 5 (Homo sapiens (Human))	BDBM7528 (2,6,9-Trisubstituted purine deriv. 23 | CHEMBL3085...) Show SMILES OC[C@H]1CCCN1c1nc(NCc2ccccc2)c2ncn(C3CCCCC3)c2n1 |r| Show InChI InChI=1S/C23H30N6O/c30-15-19-12-7-13-28(19)23-26-21(24-14-17-8-3-1-4-9-17)20-22(27-23)29(16-25-20)18-10-5-2-6-11-18/h1,3-4,8-9,16,18-19,30H,2,5-7,10-15H2,(H,24,26,27)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institut Curie Curated by ChEMBL					Assay Description Compound was tested for its inhibitory activity against cyclin-dependent kinase 5				J Med Chem 43: 4098-108 (2000) BindingDB Entry DOI: 10.7270/Q24B321Q
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM7528 (2,6,9-Trisubstituted purine deriv. 23 | CHEMBL3085...) Show SMILES OC[C@H]1CCCN1c1nc(NCc2ccccc2)c2ncn(C3CCCCC3)c2n1 |r| Show InChI InChI=1S/C23H30N6O/c30-15-19-12-7-13-28(19)23-26-21(24-14-17-8-3-1-4-9-17)20-22(27-23)29(16-25-20)18-10-5-2-6-11-18/h1,3-4,8-9,16,18-19,30H,2,5-7,10-15H2,(H,24,26,27)/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institut Curie Curated by ChEMBL					Assay Description Inhibition of Cyclin-dependent kinase 1 (CDK1)				J Med Chem 43: 4098-108 (2000) BindingDB Entry DOI: 10.7270/Q24B321Q
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5) (Homo sapiens (Human))	BDBM7528 (2,6,9-Trisubstituted purine deriv. 23 | CHEMBL3085...) Show SMILES OC[C@H]1CCCN1c1nc(NCc2ccccc2)c2ncn(C3CCCCC3)c2n1 |r| Show InChI InChI=1S/C23H30N6O/c30-15-19-12-7-13-28(19)23-26-21(24-14-17-8-3-1-4-9-17)20-22(27-23)29(16-25-20)18-10-5-2-6-11-18/h1,3-4,8-9,16,18-19,30H,2,5-7,10-15H2,(H,24,26,27)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	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
					More data for this Ligand-Target Pair