BDBM5541 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenol::6-Cyclohexylmethoxy-2-(4 -hydroxyanilino)purine::CHEMBL340813::O6-Cyclohexylmethylguanine deriv. 25

SMILES: Oc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1

InChI Key: InChIKey=RFSDQDHHBKYQOD-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer. 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 3 hits for monomerid = 5541   

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))	BDBM5541 (4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phen...) Show SMILES Oc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	94	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 2 (Homo sapiens (Human))	BDBM5541 (4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phen...) Show SMILES Oc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human Thr160-phospho CDK2/CyclinA				J Med Chem 52: 2854-62 (2009) Article DOI: 10.1021/jm9000133 BindingDB Entry DOI: 10.7270/Q2XW4JP2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM5541 (4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phen...) Show SMILES Oc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 Show InChI InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	69	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				3D Structure (crystal)