BDBM5535 6-(cyclohexylmethoxy)-N-(3-ethylphenyl)-9H-purin-2-amine::6-Cyclohexylmethoxy-2-(3 -ethylanilino)purine::O6-Cyclohexylmethylguanine deriv. 19

SMILES: CCc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1

InChI Key: InChIKey=VAJUGYNDKQYFIE-UHFFFAOYSA-N

PDB links: 2 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 2 hits for monomerid = 5535   

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 2 (CDK2) (Homo sapiens (Human))	BDBM5535 (6-(cyclohexylmethoxy)-N-(3-ethylphenyl)-9H-purin-2...) Show SMILES CCc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 Show InChI InChI=1S/C20H25N5O/c1-2-14-9-6-10-16(11-14)23-20-24-18-17(21-13-22-18)19(25-20)26-12-15-7-4-3-5-8-15/h6,9-11,13,15H,2-5,7-8,12H2,1H3,(H2,21,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1) (Marthasterias glacialis (starfish))	BDBM5535 (6-(cyclohexylmethoxy)-N-(3-ethylphenyl)-9H-purin-2...) Show SMILES CCc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1 Show InChI InChI=1S/C20H25N5O/c1-2-14-9-6-10-16(11-14)23-20-24-18-17(21-13-22-18)19(25-20)26-12-15-7-4-3-5-8-15/h6,9-11,13,15H,2-5,7-8,12H2,1H3,(H2,21,22,23,24,25)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Newcastle					Assay Description The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...				J Med Chem 47: 3710-22 (2004) Article DOI: 10.1021/jm0311442 BindingDB Entry DOI: 10.7270/Q24J0C9Z
					More data for this Ligand-Target Pair