BDBM7517 2,6,9-Trisubstituted purine deriv. 12::2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}-1-phenylethan-1-ol::CHEMBL440717

SMILES: CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc12

InChI Key: InChIKey=UHNMGPMUDCVDGX-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 = 7517   

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))	BDBM7517 (2,6,9-Trisubstituted purine deriv. 12 | 2-{[6-(ben...) Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc12 Show InChI InChI=1S/C23H26N6O/c1-16(2)29-15-26-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)25-14-19(30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,25,27,28)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.50E+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))	BDBM7517 (2,6,9-Trisubstituted purine deriv. 12 | 2-{[6-(ben...) Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc12 Show InChI InChI=1S/C23H26N6O/c1-16(2)29-15-26-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)25-14-19(30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,25,27,28)	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))	BDBM7517 (2,6,9-Trisubstituted purine deriv. 12 | 2-{[6-(ben...) Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc12 Show InChI InChI=1S/C23H26N6O/c1-16(2)29-15-26-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)25-14-19(30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,25,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.50E+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))	BDBM7517 (2,6,9-Trisubstituted purine deriv. 12 | 2-{[6-(ben...) Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc12 Show InChI InChI=1S/C23H26N6O/c1-16(2)29-15-26-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)25-14-19(30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,25,27,28)	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