BDBM7518 2,6,9-Trisubstituted purine deriv. 13::2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}hexan-1-ol::CHEMBL336537

SMILES: CCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1

InChI Key: InChIKey=IJWYETULEOLNIO-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 4 PDB IDs contain 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 = 7518   

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))	BDBM7518 (2,6,9-Trisubstituted purine deriv. 13 | 2-{[6-(ben...) Show SMILES CCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C21H30N6O/c1-4-5-11-17(13-28)24-21-25-19(22-12-16-9-7-6-8-10-16)18-20(26-21)27(14-23-18)15(2)3/h6-10,14-15,17,28H,4-5,11-13H2,1-3H3,(H2,22,24,25,26)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	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))	BDBM7518 (2,6,9-Trisubstituted purine deriv. 13 | 2-{[6-(ben...) Show SMILES CCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C21H30N6O/c1-4-5-11-17(13-28)24-21-25-19(22-12-16-9-7-6-8-10-16)18-20(26-21)27(14-23-18)15(2)3/h6-10,14-15,17,28H,4-5,11-13H2,1-3H3,(H2,22,24,25,26)	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	2.30E+3	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))	BDBM7518 (2,6,9-Trisubstituted purine deriv. 13 | 2-{[6-(ben...) Show SMILES CCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C21H30N6O/c1-4-5-11-17(13-28)24-21-25-19(22-12-16-9-7-6-8-10-16)18-20(26-21)27(14-23-18)15(2)3/h6-10,14-15,17,28H,4-5,11-13H2,1-3H3,(H2,22,24,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.50E+3	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))	BDBM7518 (2,6,9-Trisubstituted purine deriv. 13 | 2-{[6-(ben...) Show SMILES CCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 Show InChI InChI=1S/C21H30N6O/c1-4-5-11-17(13-28)24-21-25-19(22-12-16-9-7-6-8-10-16)18-20(26-21)27(14-23-18)15(2)3/h6-10,14-15,17,28H,4-5,11-13H2,1-3H3,(H2,22,24,25,26)	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	2.30E+3	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