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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 193.2
BDBM5461
Wt: 207.2
BDBM5462
Wt: 221.2
BDBM5463
Wt: 221.2
BDBM5469
Wt: 165.1
BDBM5470
Purchase
Wt: 179.1
BDBM5471
Purchase
Wt: 189.1
BDBM5472
Wt: 191.1
BDBM5475
Wt: 205.2
BDBM5476
Wt: 219.2
BDBM5477
Wt: 207.1
BDBM5481
Wt: 216.2
BDBM50062821
Purchase
Wt: 221.2
BDBM50093325
Wt: 217.2
BDBM50093328
Wt: 219.2
BDBM50093340
Displayed 1 to 15 (of 83 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 57 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50093328
PNG
(6-(Cyclobut-1-enylmethoxy)-9H-purin-2-ylamine | CH...)
Show SMILES Nc1nc(OCC2=CCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C10H11N5O/c11-10-14-8-7(12-5-13-8)9(15-10)16-4-6-2-1-3-6/h2,5H,1,3-4H2,(H3,11,12,13,14,15)
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n/an/a 550n/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)
BDBM5475
PNG
(6-(prop-2-en-1-yloxy)-9H-purin-2-amine | CHEMBL325...)
Show SMILES Nc1nc(OCC=C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H9N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h2,4H,1,3H2,(H3,9,10,11,12,13)
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n/an/a 2.70E+3n/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 intact HT-29 human colorectal carcinoma cells .


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)
BDBM5475
PNG
(6-(prop-2-en-1-yloxy)-9H-purin-2-amine | CHEMBL325...)
Show SMILES Nc1nc(OCC=C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H9N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h2,4H,1,3H2,(H3,9,10,11,12,13)
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n/an/a 5.10E+3n/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 intact HT-29 human colorectal carcinoma cells .


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)
BDBM5475
PNG
(6-(prop-2-en-1-yloxy)-9H-purin-2-amine | CHEMBL325...)
Show SMILES Nc1nc(OCC=C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H9N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h2,4H,1,3H2,(H3,9,10,11,12,13)
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n/an/a 8.50E+3n/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)
BDBM5476
PNG
(6-[(2-methylprop-2-en-1-yl)oxy]-9H-purin-2-amine |...)
Show SMILES CC(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H11N5O/c1-5(2)3-15-8-6-7(12-4-11-6)13-9(10)14-8/h4H,1,3H2,2H3,(H3,10,11,12,13,14)
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n/an/a 9.90E+3n/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 intact HT-29 human colorectal carcinoma cells .


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)
BDBM5472
PNG
(6-(prop-2-yn-1-yloxy)-9H-purin-2-amine | CHEMBL270...)
Show SMILES Nc1nc(OCC#C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H7N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h1,4H,3H2,(H3,9,10,11,12,13)
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n/an/a 1.15E+4n/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 intact HT-29 human colorectal carcinoma cells.


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)
BDBM5472
PNG
(6-(prop-2-yn-1-yloxy)-9H-purin-2-amine | CHEMBL270...)
Show SMILES Nc1nc(OCC#C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H7N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h1,4H,3H2,(H3,9,10,11,12,13)
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n/an/a 1.19E+4n/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 intact HT-29 human colorectal carcinoma cells.


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)
BDBM5476
PNG
(6-[(2-methylprop-2-en-1-yl)oxy]-9H-purin-2-amine |...)
Show SMILES CC(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H11N5O/c1-5(2)3-15-8-6-7(12-4-11-6)13-9(10)14-8/h4H,1,3H2,2H3,(H3,10,11,12,13,14)
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n/an/a 1.35E+4n/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 intact HT-29 human colorectal carcinoma cells .


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
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)


(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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5472
PNG
(6-(prop-2-yn-1-yloxy)-9H-purin-2-amine | CHEMBL270...)
Show SMILES Nc1nc(OCC#C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H7N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h1,4H,3H2,(H3,9,10,11,12,13)
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n/an/a 2.00E+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
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 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 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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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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5476
PNG
(6-[(2-methylprop-2-en-1-yl)oxy]-9H-purin-2-amine |...)
Show SMILES CC(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H11N5O/c1-5(2)3-15-8-6-7(12-4-11-6)13-9(10)14-8/h4H,1,3H2,2H3,(H3,10,11,12,13,14)
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n/an/a 2.50E+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
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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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))
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/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)


(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))
BDBM5476
PNG
(6-[(2-methylprop-2-en-1-yl)oxy]-9H-purin-2-amine |...)
Show SMILES CC(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H11N5O/c1-5(2)3-15-8-6-7(12-4-11-6)13-9(10)14-8/h4H,1,3H2,2H3,(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)


(Marthasterias glacialis (starfish))
BDBM5476
PNG
(6-[(2-methylprop-2-en-1-yl)oxy]-9H-purin-2-amine |...)
Show SMILES CC(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H11N5O/c1-5(2)3-15-8-6-7(12-4-11-6)13-9(10)14-8/h4H,1,3H2,2H3,(H3,10,11,12,13,14)
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n/an/a 3.20E+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))
BDBM5476
PNG
(6-[(2-methylprop-2-en-1-yl)oxy]-9H-purin-2-amine |...)
Show SMILES CC(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H11N5O/c1-5(2)3-15-8-6-7(12-4-11-6)13-9(10)14-8/h4H,1,3H2,2H3,(H3,10,11,12,13,14)
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n/an/a 3.50E+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))
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/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)


(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 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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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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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))
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 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 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5475
PNG
(6-(prop-2-en-1-yloxy)-9H-purin-2-amine | CHEMBL325...)
Show SMILES Nc1nc(OCC=C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H9N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h2,4H,1,3H2,(H3,9,10,11,12,13)
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n/an/a 6.80E+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)


(Homo sapiens (human))
BDBM5475
PNG
(6-(prop-2-en-1-yloxy)-9H-purin-2-amine | CHEMBL325...)
Show SMILES Nc1nc(OCC=C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H9N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h2,4H,1,3H2,(H3,9,10,11,12,13)
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n/an/a 6.80E+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)


(Marthasterias glacialis (starfish))
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/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))
BDBM5475
PNG
(6-(prop-2-en-1-yloxy)-9H-purin-2-amine | CHEMBL325...)
Show SMILES Nc1nc(OCC=C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H9N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h2,4H,1,3H2,(H3,9,10,11,12,13)
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n/an/a 7.80E+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))
BDBM5472
PNG
(6-(prop-2-yn-1-yloxy)-9H-purin-2-amine | CHEMBL270...)
Show SMILES Nc1nc(OCC#C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H7N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h1,4H,3H2,(H3,9,10,11,12,13)
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n/an/a 9.00E+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))
BDBM5472
PNG
(6-(prop-2-yn-1-yloxy)-9H-purin-2-amine | CHEMBL270...)
Show SMILES Nc1nc(OCC#C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H7N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h1,4H,3H2,(H3,9,10,11,12,13)
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n/an/a 9.10E+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)


(Homo sapiens (human))
BDBM5472
PNG
(6-(prop-2-yn-1-yloxy)-9H-purin-2-amine | CHEMBL270...)
Show SMILES Nc1nc(OCC#C)c2[nH]cnc2n1
Show InChI InChI=1S/C8H7N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h1,4H,3H2,(H3,9,10,11,12,13)
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n/an/a 9.10E+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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50093325
PNG
(1-(2-Amino-9H-purin-6-yloxy)-butan-2-one | CHEMBL3...)
Show SMILES CCC(=O)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H11N5O2/c1-2-5(15)3-16-8-6-7(12-4-11-6)13-9(10)14-8/h4H,2-3H2,1H3,(H3,10,11,12,13,14)
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n/an/a 9.32E+4n/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 intact HT-29 human colorectal carcinoma cells.


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)
BDBM50093325
PNG
(1-(2-Amino-9H-purin-6-yloxy)-butan-2-one | CHEMBL3...)
Show SMILES CCC(=O)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H11N5O2/c1-2-5(15)3-16-8-6-7(12-4-11-6)13-9(10)14-8/h4H,2-3H2,1H3,(H3,10,11,12,13,14)
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n/an/a 9.45E+4n/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 intact HT-29 human colorectal carcinoma cells.


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)
BDBM5481
PNG
(1-[(2-amino-9H-purin-6-yl)oxy]propan-2-one | CHEMB...)
Show SMILES CC(=O)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C8H9N5O2/c1-4(14)2-15-7-5-6(11-3-10-5)12-8(9)13-7/h3H,2H2,1H3,(H3,9,10,11,12,13)
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n/an/a 9.50E+4n/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 intact HT-29 human colorectal carcinoma cells.


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)
BDBM5481
PNG
(1-[(2-amino-9H-purin-6-yl)oxy]propan-2-one | CHEMB...)
Show SMILES CC(=O)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C8H9N5O2/c1-4(14)2-15-7-5-6(11-3-10-5)12-8(9)13-7/h3H,2H2,1H3,(H3,9,10,11,12,13)
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n/an/a 1.19E+5n/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 intact HT-29 human colorectal carcinoma cells.


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)
BDBM50093325
PNG
(1-(2-Amino-9H-purin-6-yloxy)-butan-2-one | CHEMBL3...)
Show SMILES CCC(=O)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C9H11N5O2/c1-2-5(15)3-16-8-6-7(12-4-11-6)13-9(10)14-8/h4H,2-3H2,1H3,(H3,10,11,12,13,14)
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n/an/a 1.51E+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)
BDBM50062821
PNG
(6-Benzyloxy-pyrimidine-2,4-diamine | CHEMBL121445)
Show SMILES Nc1cc(OCc2ccccc2)nc(N)n1
Show InChI InChI=1S/C11H12N4O/c12-9-6-10(15-11(13)14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
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n/an/a 1.70E+5n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)


J Med Chem 41: 503-8 (1998)


Article DOI: 10.1021/jm970363i
BindingDB Entry DOI: 10.7270/Q21G0KD5
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5481
PNG
(1-[(2-amino-9H-purin-6-yl)oxy]propan-2-one | CHEMB...)
Show SMILES CC(=O)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C8H9N5O2/c1-4(14)2-15-7-5-6(11-3-10-5)12-8(9)13-7/h3H,2H2,1H3,(H3,9,10,11,12,13)
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n/an/a 1.92E+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
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM5470
PNG
(6-methoxy-9H-purin-2-amine | CHEMBL226395 | O6-Sub...)
Show SMILES COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Institute of Biological Chemistry and the Genomics Research Center

Curated by ChEMBL


Assay Description
Inhibition of human xanthine oxidase


Bioorg Med Chem 15: 3450-6 (2007)


Article DOI: 10.1016/j.bmc.2007.03.010
BindingDB Entry DOI: 10.7270/Q2WD407G
More data for this
Ligand-Target Pair
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM5470
PNG
(6-methoxy-9H-purin-2-amine | CHEMBL226395 | O6-Sub...)
Show SMILES COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
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n/an/a 2.48E+5n/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 intact HT-29 human colorectal carcinoma cells


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)
BDBM5470
PNG
(6-methoxy-9H-purin-2-amine | CHEMBL226395 | O6-Sub...)
Show SMILES COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
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n/an/a 4.28E+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)
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)
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)
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)
BDBM5471
PNG
(6-ethoxy-9H-purin-2-amine | CHEMBL406419 | O6-Subs...)
Show SMILES CCOc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C7H9N5O/c1-2-13-6-4-5(10-3-9-4)11-7(8)12-6/h3H,2H2,1H3,(H3,8,9,10,11,12)
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n/an/a>1.00E+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
6-O-methylguanine-DNA methyltransferase


(Homo sapiens)
BDBM50093340
PNG
(6-Cyclobutylmethoxy-9H-purin-2-ylamine | CHEMBL133...)
Show SMILES Nc1nc(OCC2CCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C10H13N5O/c11-10-14-8-7(12-5-13-8)9(15-10)16-4-6-2-1-3-6/h5-6H,1-4H2,(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
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