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13 molecules are shown

Wt: 261.3
BDBM5490
Wt: 193.2
BDBM5461
Wt: 207.2
BDBM5462
Wt: 221.2
BDBM5463
Wt: 249.3
BDBM5464
Wt: 207.2
BDBM5467
Wt: 221.2
BDBM5468
Wt: 221.2
BDBM5469
Wt: 233.2
BDBM5473
Wt: 219.2
BDBM5477
Wt: 233.2
BDBM5478
Wt: 233.2
BDBM5483
Wt: 247.2
BDBM5485
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 54 hits for monomerid = 5490,5461,5462,5463,5464,5467,5468,5469,5473,5477,5478,5483,5485   
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 (docked)
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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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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PubMed
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 (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5464
PNG
(6-(heptyloxy)-9H-purin-2-amine | CHEMBL270945 | O6...)
Show SMILES CCCCCCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C12H19N5O/c1-2-3-4-5-6-7-18-11-9-10(15-8-14-9)16-12(13)17-11/h8H,2-7H2,1H3,(H3,13,14,15,16,17)
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n/an/a 6.20E+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 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 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5467
PNG
(2-Amino-6-(2真真-methyl)propyloxypurine | 2-Amino-...)
Show SMILES CC(C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H13N5O/c1-5(2)3-15-8-6-7(12-4-11-6)13-9(10)14-8/h4-5H,3H2,1-2H3,(H3,10,11,12,13,14)
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PubMed
n/an/a 4.50E+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 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 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5468
PNG
(2-Amino-6-(2 -methyl)butyloxypurine | 6-(2-methylb...)
Show SMILES CCC(C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H15N5O/c1-3-6(2)4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14,15)
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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 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 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5469
PNG
(6-(3-methylbutoxy)-9H-purin-2-amine | CHEMBL269872...)
Show SMILES CC(C)CCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H15N5O/c1-6(2)3-4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14,15)
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PubMed
n/an/a 2.10E+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 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))
BDBM5461
PNG
(6-propoxy-9H-purin-2-amine | CHEMBL272692 | O6-Sub...)
Show SMILES CCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C8H11N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h4H,2-3H2,1H3,(H3,9,10,11,12,13)
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PubMed
n/an/a 6.70E+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 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 (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5462
PNG
(6-butoxy-9H-purin-2-amine | CHEMBL270946 | O6-Subs...)
Show SMILES CCCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H13N5O/c1-2-3-4-15-8-6-7(12-5-11-6)13-9(10)14-8/h5H,2-4H2,1H3,(H3,10,11,12,13,14)
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PubMed
n/an/a 4.80E+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 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 (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5463
PNG
(6-(pentyloxy)-9H-purin-2-amine | CHEMBL406495 | O6...)
Show SMILES CCCCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H15N5O/c1-2-3-4-5-16-9-7-8(13-6-12-7)14-10(11)15-9/h6H,2-5H2,1H3,(H3,11,12,13,14,15)
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PubMed
n/an/a 4.90E+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 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 (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5464
PNG
(6-(heptyloxy)-9H-purin-2-amine | CHEMBL270945 | O6...)
Show SMILES CCCCCCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C12H19N5O/c1-2-3-4-5-6-7-18-11-9-10(15-8-14-9)16-12(13)17-11/h8H,2-7H2,1H3,(H3,13,14,15,16,17)
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n/an/a>1.00E+5n/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 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 (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5467
PNG
(2-Amino-6-(2真真-methyl)propyloxypurine | 2-Amino-...)
Show SMILES CC(C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H13N5O/c1-5(2)3-15-8-6-7(12-4-11-6)13-9(10)14-8/h4-5H,3H2,1-2H3,(H3,10,11,12,13,14)
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n/an/a 4.20E+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 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 (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5468
PNG
(2-Amino-6-(2 -methyl)butyloxypurine | 6-(2-methylb...)
Show SMILES CCC(C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H15N5O/c1-3-6(2)4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14,15)
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n/an/a 1.50E+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 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 (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5469
PNG
(6-(3-methylbutoxy)-9H-purin-2-amine | CHEMBL269872...)
Show SMILES CC(C)CCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H15N5O/c1-6(2)3-4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14,15)
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PubMed
n/an/a 2.60E+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 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 (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5473
PNG
(6-(hex-5-en-1-yloxy)-9H-purin-2-amine | O6-Substit...)
Show SMILES Nc1nc(OCCCCC=C)c2[nH]cnc2n1
Show InChI InChI=1S/C11H15N5O/c1-2-3-4-5-6-17-10-8-9(14-7-13-8)15-11(12)16-10/h2,7H,1,3-6H2,(H3,12,13,14,15,16)
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n/an/a 4.10E+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
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5477
PNG
(6-(2-methylidenebutoxy)-9H-purin-2-amine | CHEMBL2...)
Show SMILES CCC(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H13N5O/c1-3-6(2)4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5H,2-4H2,1H3,(H3,11,12,13,14,15)
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n/an/a 1.90E+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
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5478
PNG
(6-(3-methyl-2-methylidenebutoxy)-9H-purin-2-amine ...)
Show SMILES CC(C)C(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C11H15N5O/c1-6(2)7(3)4-17-10-8-9(14-5-13-8)15-11(12)16-10/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16)
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n/an/a 1.10E+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
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5473
PNG
(6-(hex-5-en-1-yloxy)-9H-purin-2-amine | O6-Substit...)
Show SMILES Nc1nc(OCCCCC=C)c2[nH]cnc2n1
Show InChI InChI=1S/C11H15N5O/c1-2-3-4-5-6-17-10-8-9(14-7-13-8)15-11(12)16-10/h2,7H,1,3-6H2,(H3,12,13,14,15,16)
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n/an/a 4.70E+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 (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5477
PNG
(6-(2-methylidenebutoxy)-9H-purin-2-amine | CHEMBL2...)
Show SMILES CCC(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H13N5O/c1-3-6(2)4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5H,2-4H2,1H3,(H3,11,12,13,14,15)
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n/an/a 2.10E+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 (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5478
PNG
(6-(3-methyl-2-methylidenebutoxy)-9H-purin-2-amine ...)
Show SMILES CC(C)C(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C11H15N5O/c1-6(2)7(3)4-17-10-8-9(14-5-13-8)15-11(12)16-10/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16)
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n/an/a 1.60E+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 (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5483
PNG
(6-(cyclopentylmethoxy)-9H-purin-2-amine | CHEMBL27...)
Show SMILES Nc1nc(OCC2CCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C11H15N5O/c12-11-15-9-8(13-6-14-9)10(16-11)17-5-7-3-1-2-4-7/h6-7H,1-5H2,(H3,12,13,14,15,16)
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n/an/a 1.50E+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
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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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))
BDBM5483
PNG
(6-(cyclopentylmethoxy)-9H-purin-2-amine | CHEMBL27...)
Show SMILES Nc1nc(OCC2CCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C11H15N5O/c12-11-15-9-8(13-6-14-9)10(16-11)17-5-7-3-1-2-4-7/h6-7H,1-5H2,(H3,12,13,14,15,16)
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n/an/a 2.10E+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 (docked)
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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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 (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5490
PNG
(2-Amino-6-(2-cyclohexyl)ethoxypurine | 6-(2-cycloh...)
Show SMILES Nc1nc(OCCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C13H19N5O/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h8-9H,1-7H2,(H3,14,15,16,17,18)
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n/an/a 3.70E+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
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5490
PNG
(2-Amino-6-(2-cyclohexyl)ethoxypurine | 6-(2-cycloh...)
Show SMILES Nc1nc(OCCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C13H19N5O/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h8-9H,1-7H2,(H3,14,15,16,17,18)
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n/an/a 4.40E+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 (docked)
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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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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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 (docked)
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5464
PNG
(6-(heptyloxy)-9H-purin-2-amine | CHEMBL270945 | O6...)
Show SMILES CCCCCCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C12H19N5O/c1-2-3-4-5-6-7-18-11-9-10(15-8-14-9)16-12(13)17-11/h8H,2-7H2,1H3,(H3,13,14,15,16,17)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
Inhibition of 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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5483
PNG
(6-(cyclopentylmethoxy)-9H-purin-2-amine | CHEMBL27...)
Show SMILES Nc1nc(OCC2CCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C11H15N5O/c12-11-15-9-8(13-6-14-9)10(16-11)17-5-7-3-1-2-4-7/h6-7H,1-5H2,(H3,12,13,14,15,16)
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n/an/a>1.00E+6n/an/an/an/an/an/a



The 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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5461
PNG
(6-propoxy-9H-purin-2-amine | CHEMBL272692 | O6-Sub...)
Show SMILES CCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C8H11N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h4H,2-3H2,1H3,(H3,9,10,11,12,13)
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n/an/a>1.00E+6n/an/an/an/an/an/a



The 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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5477
PNG
(6-(2-methylidenebutoxy)-9H-purin-2-amine | CHEMBL2...)
Show SMILES CCC(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H13N5O/c1-3-6(2)4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5H,2-4H2,1H3,(H3,11,12,13,14,15)
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n/an/a 1.60E+4n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
Inhibition of 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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
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



The 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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5469
PNG
(6-(3-methylbutoxy)-9H-purin-2-amine | CHEMBL269872...)
Show SMILES CC(C)CCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H15N5O/c1-6(2)3-4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14,15)
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n/an/a>1.00E+6n/an/an/an/an/an/a



The 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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5462
PNG
(6-butoxy-9H-purin-2-amine | CHEMBL270946 | O6-Subs...)
Show SMILES CCCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H13N5O/c1-2-3-4-15-8-6-7(12-5-11-6)13-9(10)14-8/h5H,2-4H2,1H3,(H3,10,11,12,13,14)
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n/an/a 4.93E+5n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
Inhibition of 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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5478
PNG
(6-(3-methyl-2-methylidenebutoxy)-9H-purin-2-amine ...)
Show SMILES CC(C)C(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C11H15N5O/c1-6(2)7(3)4-17-10-8-9(14-5-13-8)15-11(12)16-10/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16)
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n/an/a>1.00E+6n/an/an/an/an/an/a



The 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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5463
PNG
(6-(pentyloxy)-9H-purin-2-amine | CHEMBL406495 | O6...)
Show SMILES CCCCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H15N5O/c1-2-3-4-5-16-9-7-8(13-6-12-7)14-10(11)15-9/h6H,2-5H2,1H3,(H3,11,12,13,14,15)
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n/an/a 1.01E+6n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
Inhibition of 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))
BDBM5462
PNG
(6-butoxy-9H-purin-2-amine | CHEMBL270946 | O6-Subs...)
Show SMILES CCCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H13N5O/c1-2-3-4-15-8-6-7(12-5-11-6)13-9(10)14-8/h5H,2-4H2,1H3,(H3,10,11,12,13,14)
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n/an/a 3.20E+4n/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)


(Homo sapiens (human))
BDBM5483
PNG
(6-(cyclopentylmethoxy)-9H-purin-2-amine | CHEMBL27...)
Show SMILES Nc1nc(OCC2CCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C11H15N5O/c12-11-15-9-8(13-6-14-9)10(16-11)17-5-7-3-1-2-4-7/h6-7H,1-5H2,(H3,12,13,14,15,16)
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n/an/a 1.50E+4n/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)


(Homo sapiens (human))
BDBM5477
PNG
(6-(2-methylidenebutoxy)-9H-purin-2-amine | CHEMBL2...)
Show SMILES CCC(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H13N5O/c1-3-6(2)4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5H,2-4H2,1H3,(H3,11,12,13,14,15)
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n/an/a 1.90E+4n/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)


(Homo sapiens (human))
BDBM5469
PNG
(6-(3-methylbutoxy)-9H-purin-2-amine | CHEMBL269872...)
Show SMILES CC(C)CCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H15N5O/c1-6(2)3-4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14,15)
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PubMed
n/an/a 2.10E+4n/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)


(Homo sapiens (human))
BDBM5478
PNG
(6-(3-methyl-2-methylidenebutoxy)-9H-purin-2-amine ...)
Show SMILES CC(C)C(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C11H15N5O/c1-6(2)7(3)4-17-10-8-9(14-5-13-8)15-11(12)16-10/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16)
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n/an/a 1.10E+4n/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)


(Homo sapiens (human))
BDBM5461
PNG
(6-propoxy-9H-purin-2-amine | CHEMBL272692 | O6-Sub...)
Show SMILES CCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C8H11N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h4H,2-3H2,1H3,(H3,9,10,11,12,13)
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n/an/a 7.50E+4n/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)


(Homo sapiens (human))
BDBM5467
PNG
(2-Amino-6-(2真真-methyl)propyloxypurine | 2-Amino-...)
Show SMILES CC(C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H13N5O/c1-5(2)3-15-8-6-7(12-4-11-6)13-9(10)14-8/h4-5H,3H2,1-2H3,(H3,10,11,12,13,14)
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n/an/a 4.50E+4n/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)


(Homo sapiens (human))
BDBM5490
PNG
(2-Amino-6-(2-cyclohexyl)ethoxypurine | 6-(2-cycloh...)
Show SMILES Nc1nc(OCCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C13H19N5O/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h8-9H,1-7H2,(H3,14,15,16,17,18)
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n/an/a 3.70E+4n/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)


(Homo sapiens (human))
BDBM5468
PNG
(2-Amino-6-(2 -methyl)butyloxypurine | 6-(2-methylb...)
Show SMILES CCC(C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H15N5O/c1-3-6(2)4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14,15)
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n/an/a 1.70E+4n/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)


(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)


(Homo sapiens (human))
BDBM5463
PNG
(6-(pentyloxy)-9H-purin-2-amine | CHEMBL406495 | O6...)
Show SMILES CCCCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H15N5O/c1-2-3-4-5-16-9-7-8(13-6-12-7)14-10(11)15-9/h6H,2-5H2,1H3,(H3,11,12,13,14,15)
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n/an/a 3.70E+4n/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)


(Homo sapiens (human))
BDBM5464
PNG
(6-(heptyloxy)-9H-purin-2-amine | CHEMBL270945 | O6...)
Show SMILES CCCCCCCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C12H19N5O/c1-2-3-4-5-6-7-18-11-9-10(15-8-14-9)16-12(13)17-11/h8H,2-7H2,1H3,(H3,13,14,15,16,17)
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n/an/a 6.20E+4n/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)


(Homo sapiens (human))
BDBM5473
PNG
(6-(hex-5-en-1-yloxy)-9H-purin-2-amine | O6-Substit...)
Show SMILES Nc1nc(OCCCCC=C)c2[nH]cnc2n1
Show InChI InChI=1S/C11H15N5O/c1-2-3-4-5-6-17-10-8-9(14-7-13-8)15-11(12)16-10/h2,7H,1,3-6H2,(H3,12,13,14,15,16)
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n/an/a 4.10E+4n/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
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