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BDBM5485 6-(cyclohexylmethoxy)-9H-purin-2-amine::CHEMBL269881::NU2058

SMILES: Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1

InChI Key: InChIKey=MWGXGTJJAOZBNW-UHFFFAOYSA-N

Data: 3 KI  7 IC50

PDB links: 2 PDB IDs match 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 10 hits for monomerid = 5485   
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 2


(Homo sapiens (Human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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Article
PubMed
1.20E+3n/an/an/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 49: 5141-53 (2006)


Article DOI: 10.1021/jm060190+
BindingDB Entry DOI: 10.7270/Q27S7NDM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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Article
PubMed
5.00E+3 -7.35n/an/an/an/an/a7.530



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 43: 2797-804 (2000)


Article DOI: 10.1021/jm990628o
BindingDB Entry DOI: 10.7270/Q20R9MKP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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1.20E+4 -6.82n/an/an/an/an/a7.530



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 43: 2797-804 (2000)


Article DOI: 10.1021/jm990628o
BindingDB Entry DOI: 10.7270/Q20R9MKP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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Article
PubMed
n/an/a 7.00E+3n/an/an/an/a7.530



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 (CDK2)


(Homo sapiens (Human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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Article
PubMed
n/an/a 1.70E+4n/an/an/an/a7.530



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
3D Structure (crystal)
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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n/an/a 2.51E+4n/an/an/an/an/an/a



PharmaDesign Inc

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens (Human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
concentration required to reduce AGT activity to 50% of control rate in HT-29 cell extract.


J Med Chem 43: 4071-83 (2000)


Article DOI: 10.1021/jm000961o
BindingDB Entry DOI: 10.7270/Q2RF5T8B
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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CHEMBL
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Article
PubMed
n/an/a 7.00E+3n/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 45: 3381-93 (2002)


Article DOI: 10.1021/jm020056z
BindingDB Entry DOI: 10.7270/Q2891424
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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Article
PubMed
n/an/a 1.70E+4n/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 45: 3381-93 (2002)


Article DOI: 10.1021/jm020056z
BindingDB Entry DOI: 10.7270/Q2891424
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)