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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.

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)
LigandTarget/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
pHTemp
°C
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5541
PNG
(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/an/a 94n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM5541
PNG
(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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human Thr160-phospho CDK2/CyclinA


J Med Chem 52: 2854-62 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5541
PNG
(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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 69n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)