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Compile Data Set for Download or QSAR

Found 53 hits Enz. Inhib. hit(s) with Target = 'MutT homolog 1 protein (MTH1)'   
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
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152127
PNG
(CHEMBL3780962)
Show SMILES CN(CC(C)(C)C)c1nc(N)ncc1C
Show InChI InChI=1S/C11H20N4/c1-8-6-13-10(12)14-9(8)15(5)7-11(2,3)4/h6H,7H2,1-5H3,(H2,12,13,14)
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n/an/a 0.200n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152144
PNG
(CHEMBL3781661)
Show SMILES Cc1cnc(N)nc1OCC(C)(C)C
Show InChI InChI=1S/C10H17N3O/c1-7-5-12-9(11)13-8(7)14-6-10(2,3)4/h5H,6H2,1-4H3,(H2,11,12,13)
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n/an/a 0.200n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152130
PNG
(CHEMBL3780613)
Show SMILES Cc1cnc(N)nc1NCC(C)(C)C
Show InChI InChI=1S/C10H18N4/c1-7-5-12-9(11)14-8(7)13-6-10(2,3)4/h5H,6H2,1-4H3,(H3,11,12,13,14)
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n/an/a 0.5n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50162075
PNG
(CHEMBL3794167)
Show SMILES CNc1nc2OCCOCCOc3cccc(Cn4c(n2)c1[nH]c4=O)c3
Show InChI InChI=1S/C17H19N5O4/c1-18-14-13-15-21-16(20-14)26-8-6-24-5-7-25-12-4-2-3-11(9-12)10-22(15)17(23)19-13/h2-4,9H,5-8,10H2,1H3,(H,19,23)(H,18,20,21)
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n/an/a 0.5n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate


J Med Chem 59: 2343-5 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00283
BindingDB Entry DOI: 10.7270/Q2VX0JDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50162074
PNG
(CHEMBL3792684)
Show SMILES CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1
Show InChI InChI=1S/C19H19N3O3/c1-20-19(23)14-11-21-15-10-17(25-3)16(24-2)9-13(15)18(14)22-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,23)(H,21,22)
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n/an/a 0.5n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate


J Med Chem 59: 2343-5 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00283
BindingDB Entry DOI: 10.7270/Q2VX0JDP
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152129
PNG
(CHEMBL3780596)
Show SMILES CN(CC(C)(C)CO)c1nc(N)ncc1C
Show InChI InChI=1S/C11H20N4O/c1-8-5-13-10(12)14-9(8)15(4)6-11(2,3)7-16/h5,16H,6-7H2,1-4H3,(H2,12,13,14)
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n/an/a 0.5n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152145
PNG
(CHEMBL3780032)
Show SMILES Cc1cnc(N)nc1OCC(C)(C)CO
Show InChI InChI=1S/C10H17N3O2/c1-7-4-12-9(11)13-8(7)15-6-10(2,3)5-14/h4,14H,5-6H2,1-3H3,(H2,11,12,13)
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n/an/a 0.600n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152125
PNG
(CHEMBL3781316)
Show SMILES CNc1cc(nc(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C11H10Cl2N4/c1-15-9-5-8(16-11(14)17-9)6-3-2-4-7(12)10(6)13/h2-5H,1H3,(H3,14,15,16,17)
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n/an/a 0.800n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) in presence of dGTP and inorganic pyrophosphatase incubated for 15 mins ...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152125
PNG
(CHEMBL3781316)
Show SMILES CNc1cc(nc(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C11H10Cl2N4/c1-15-9-5-8(16-11(14)17-9)6-3-2-4-7(12)10(6)13/h2-5H,1H3,(H3,14,15,16,17)
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n/an/a 0.800n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MTH1 assessed as hydrolysis of dGTP to dGMP and pyrophosphate after 15 mins by malachite green-based microplate reade...


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152125
PNG
(CHEMBL3781316)
Show SMILES CNc1cc(nc(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C11H10Cl2N4/c1-15-9-5-8(16-11(14)17-9)6-3-2-4-7(12)10(6)13/h2-5H,1H3,(H3,14,15,16,17)
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n/an/a 0.900n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate


J Med Chem 59: 2343-5 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00283
BindingDB Entry DOI: 10.7270/Q2VX0JDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152125
PNG
(CHEMBL3781316)
Show SMILES CNc1cc(nc(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C11H10Cl2N4/c1-15-9-5-8(16-11(14)17-9)6-3-2-4-7(12)10(6)13/h2-5H,1H3,(H3,14,15,16,17)
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n/an/a 1.60n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152126
PNG
(CHEMBL3780321)
Show SMILES Cc1cnc(N)nc1CCC(C)(C)C
Show InChI InChI=1S/C11H19N3/c1-8-7-13-10(12)14-9(8)5-6-11(2,3)4/h7H,5-6H2,1-4H3,(H2,12,13,14)
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n/an/a 1.80n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152131
PNG
(CHEMBL3781917)
Show SMILES Cc1cnc(N)nc1NCC(C)(C)CO
Show InChI InChI=1S/C10H18N4O/c1-7-4-12-9(11)14-8(7)13-5-10(2,3)6-15/h4,15H,5-6H2,1-3H3,(H3,11,12,13,14)
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n/an/a 3.10n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152138
PNG
(CHEMBL3781015)
Show SMILES CC(C)(CO)COc1nc(N)nc2CCCc12
Show InChI InChI=1S/C12H19N3O2/c1-12(2,6-16)7-17-10-8-4-3-5-9(8)14-11(13)15-10/h16H,3-7H2,1-2H3,(H2,13,14,15)
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n/an/a 4.5n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152124
PNG
(CHEMBL3782004)
Show SMILES Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
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n/an/a 5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) in presence of dGTP and inorganic pyrophosphatase incubated for 15 mins ...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152124
PNG
(CHEMBL3782004)
Show SMILES Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
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n/an/a 5n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MTH1 assessed as hydrolysis of dGTP to dGMP and pyrophosphate after 15 mins by malachite green-based microplate reade...


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152124
PNG
(CHEMBL3782004)
Show SMILES Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
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n/an/a 7n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate


J Med Chem 59: 2343-5 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00283
BindingDB Entry DOI: 10.7270/Q2VX0JDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50162072
PNG
(CHEMBL3794132)
Show SMILES CN(C)C(=O)Cc1ccc(cc1)-c1nc(N)nc2ccccc12
Show InChI InChI=1S/C18H18N4O/c1-22(2)16(23)11-12-7-9-13(10-8-12)17-14-5-3-4-6-15(14)20-18(19)21-17/h3-10H,11H2,1-2H3,(H2,19,20,21)
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n/an/a 9n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate


J Med Chem 59: 2343-5 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00283
BindingDB Entry DOI: 10.7270/Q2VX0JDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152139
PNG
(CHEMBL3780307)
Show SMILES COc1cnc(N)nc1OCC(C)(C)CO
Show InChI InChI=1S/C10H17N3O3/c1-10(2,5-14)6-16-8-7(15-3)4-12-9(11)13-8/h4,14H,5-6H2,1-3H3,(H2,11,12,13)
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n/an/a 10n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152124
PNG
(CHEMBL3782004)
Show SMILES Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
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n/an/a 10n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152140
PNG
(CHEMBL3781296)
Show SMILES CC(C)(CO)COc1nc(N)ncc1Cl
Show InChI InChI=1S/C9H14ClN3O2/c1-9(2,4-14)5-15-7-6(10)3-12-8(11)13-7/h3,14H,4-5H2,1-2H3,(H2,11,12,13)
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n/an/a 22n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152143
PNG
(CHEMBL3781387)
Show SMILES CC(C)(C)COc1ccnc(N)n1
Show InChI InChI=1S/C9H15N3O/c1-9(2,3)6-13-7-4-5-11-8(10)12-7/h4-5H,6H2,1-3H3,(H2,10,11,12)
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n/an/a 53n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152132
PNG
(CHEMBL3781861)
Show SMILES CC(C)(C)CNc1ccnc(N)n1
Show InChI InChI=1S/C9H16N4/c1-9(2,3)6-12-7-4-5-11-8(10)13-7/h4-5H,6H2,1-3H3,(H3,10,11,12,13)
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n/an/a 84n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50210165
PNG
(CHEMBL1709874)
Show SMILES Nc1nc(NCCc2ccccc2)c2nc[nH]c2n1
Show InChI InChI=1S/C13H14N6/c14-13-18-11(10-12(19-13)17-8-16-10)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,14,15,16,17,18,19)
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n/an/a 100n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of DsRed-fused MTH1 (unknown origin) expressed in HEK293T cells using 8-oxo-dGTP as substrate


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50210163
PNG
(CHEMBL3883604)
Show SMILES CC12CC(CC(C)(C)C1)N(C2)c1ncnc2[nH]cnc12
Show InChI InChI=1S/C15H21N5/c1-14(2)4-10-5-15(3,6-14)7-20(10)13-11-12(17-8-16-11)18-9-19-13/h8-10H,4-7H2,1-3H3,(H,16,17,18,19)
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n/an/a 100n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of DsRed-fused MTH1 (unknown origin) expressed in HEK293T cells using 8-oxo-dGTP as substrate


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152142
PNG
(CHEMBL3781493)
Show SMILES Cc1cc(OCC(C)(C)C)nc(N)n1
Show InChI InChI=1S/C10H17N3O/c1-7-5-8(13-9(11)12-7)14-6-10(2,3)4/h5H,6H2,1-4H3,(H2,11,12,13)
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n/an/a 112n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152134
PNG
(CHEMBL3781662)
Show SMILES COCC(C)(C)CNc1ccnc(N)n1
Show InChI InChI=1S/C10H18N4O/c1-10(2,7-15-3)6-13-8-4-5-12-9(11)14-8/h4-5H,6-7H2,1-3H3,(H3,11,12,13,14)
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n/an/a 120n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227634
PNG
(MTH1 inhibitor, 121)
Show SMILES COc1ccc(CCNc2nc(N)nc3[nH]cnc23)cc1OC
Show InChI InChI=1S/C15H18N6O2/c1-22-10-4-3-9(7-11(10)23-2)5-6-17-13-12-14(19-8-18-12)21-15(16)20-13/h3-4,7-8H,5-6H2,1-2H3,(H4,16,17,18,19,20,21)
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n/an/a 210n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227638
PNG
(MTH1 inhibitor, 132)
Show SMILES CC12CC(CC(C)(C)C1)N(C2)c1nc(Cl)nc2[nH]cnc12
Show InChI InChI=1S/C15H20ClN5/c1-14(2)4-9-5-15(3,6-14)7-21(9)12-10-11(18-8-17-10)19-13(16)20-12/h8-9H,4-7H2,1-3H3,(H,17,18,19,20)
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n/an/a 230n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152141
PNG
(CHEMBL3780652)
Show SMILES Cc1cc(OCC(C)(C)CO)nc(N)n1
Show InChI InChI=1S/C10H17N3O2/c1-7-4-8(13-9(11)12-7)15-6-10(2,3)5-14/h4,14H,5-6H2,1-3H3,(H2,11,12,13)
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n/an/a 302n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50352564
PNG
(CHEMBL1825141)
Show SMILES C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate preincubated with protein followed by subs...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50352564
PNG
(CHEMBL1825141)
Show SMILES C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MTH1 expressed in Escherichia coli BL21 DE3 cells preincubated for 15 mins followed by 8-oxo-dGTP substrate addition ...


J Med Chem 59: 2343-5 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00283
BindingDB Entry DOI: 10.7270/Q2VX0JDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152136
PNG
(CHEMBL3781282)
Show SMILES CC(C)(CO)CNc1ccnc(N)n1
Show InChI InChI=1S/C9H16N4O/c1-9(2,6-14)5-12-7-3-4-11-8(10)13-7/h3-4,14H,5-6H2,1-2H3,(H3,10,11,12,13)
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n/an/a 332n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227638
PNG
(MTH1 inhibitor, 132)
Show SMILES CC12CC(CC(C)(C)C1)N(C2)c1nc(Cl)nc2[nH]cnc12
Show InChI InChI=1S/C15H20ClN5/c1-14(2)4-9-5-15(3,6-14)7-21(9)12-10-11(18-8-17-10)19-13(16)20-12/h8-9H,4-7H2,1-3H3,(H,17,18,19,20)
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n/an/a 350n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50352564
PNG
(CHEMBL1825141)
Show SMILES C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1
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n/an/a 408n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTH1 expressed in Escherichia coli BL21 (DE3) using 2-OH-dATP as substrate preincubated with protein followed by subst...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50162076
PNG
(CHEMBL3793901)
Show SMILES COc1ccc2nc3[nH]nc(C)c3c(NCCOCCO)c2c1
Show InChI InChI=1S/C16H20N4O3/c1-10-14-15(17-5-7-23-8-6-21)12-9-11(22-2)3-4-13(12)18-16(14)20-19-10/h3-4,9,21H,5-8H2,1-2H3,(H2,17,18,19,20)
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n/an/a 410n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MTH1 expressed in Escherichia coli BL21 DE3 cells preincubated for 15 mins followed by 8-oxo-dGTP substrate addition ...


J Med Chem 59: 2343-5 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00283
BindingDB Entry DOI: 10.7270/Q2VX0JDP
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227634
PNG
(MTH1 inhibitor, 121)
Show SMILES COc1ccc(CCNc2nc(N)nc3[nH]cnc23)cc1OC
Show InChI InChI=1S/C15H18N6O2/c1-22-10-4-3-9(7-11(10)23-2)5-6-17-13-12-14(19-8-18-12)21-15(16)20-13/h3-4,7-8H,5-6H2,1-2H3,(H4,16,17,18,19,20,21)
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n/an/a 420n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227632
PNG
(MTH1 inhibitor, 53)
Show SMILES Nc1nc(NCc2ccccc2)c2nc[nH]c2n1
Show InChI InChI=1S/C12H12N6/c13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,13,14,15,16,17,18)
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n/an/a 630n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152122
PNG
(CHEMBL3780535)
Show SMILES Nc1nccc(OCC2(CO)CC2)n1
Show InChI InChI=1S/C9H13N3O2/c10-8-11-4-1-7(12-8)14-6-9(5-13)2-3-9/h1,4,13H,2-3,5-6H2,(H2,10,11,12)
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n/an/a 850n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of MTH1 in human U2OS cells assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate after 1 hr by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227632
PNG
(MTH1 inhibitor, 53)
Show SMILES Nc1nc(NCc2ccccc2)c2nc[nH]c2n1
Show InChI InChI=1S/C12H12N6/c13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,13,14,15,16,17,18)
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n/an/a 1.13E+3n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227636
PNG
(MTH1 inhibitor, 123)
Show SMILES CC(C)OCCCNc1nc(N)nc2[nH]cnc12
Show InChI InChI=1S/C11H18N6O/c1-7(2)18-5-3-4-13-9-8-10(15-6-14-8)17-11(12)16-9/h6-7H,3-5H2,1-2H3,(H4,12,13,14,15,16,17)
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n/an/a 1.90E+3n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227636
PNG
(MTH1 inhibitor, 123)
Show SMILES CC(C)OCCCNc1nc(N)nc2[nH]cnc12
Show InChI InChI=1S/C11H18N6O/c1-7(2)18-5-3-4-13-9-8-10(15-6-14-8)17-11(12)16-9/h6-7H,3-5H2,1-2H3,(H4,12,13,14,15,16,17)
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n/an/a 2.80E+3n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227631
PNG
(MTH1 inhibitor, 14)
Show SMILES C(Cc1ccccc1)Nc1ncnc2[nH]cnc12
Show InChI InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)
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RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM50152137
PNG
(CHEMBL3781267)
Show SMILES Nc1nccc(NCCCO)n1
Show InChI InChI=1S/C7H12N4O/c8-7-10-4-2-6(11-7)9-3-1-5-12/h2,4,12H,1,3,5H2,(H3,8,9,10,11)
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n/an/a 2.98E+3n/an/an/an/an/an/a



MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay


Bioorg Med Chem Lett 26: 1503-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.026
BindingDB Entry DOI: 10.7270/Q20K2BF6
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227631
PNG
(MTH1 inhibitor, 14)
Show SMILES C(Cc1ccccc1)Nc1ncnc2[nH]cnc12
Show InChI InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)
PDB

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n/an/a 3.90E+3n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227635
PNG
(MTH1 inhibitor, 122)
Show SMILES COCCNc1nc(N)nc2[nH]cnc12
Show InChI InChI=1S/C8H12N6O/c1-15-3-2-10-6-5-7(12-4-11-5)14-8(9)13-6/h4H,2-3H2,1H3,(H4,9,10,11,12,13,14)
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n/an/a 4.80E+3n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227635
PNG
(MTH1 inhibitor, 122)
Show SMILES COCCNc1nc(N)nc2[nH]cnc12
Show InChI InChI=1S/C8H12N6O/c1-15-3-2-10-6-5-7(12-4-11-5)14-8(9)13-6/h4H,2-3H2,1H3,(H4,9,10,11,12,13,14)
PDB

UniProtKB/SwissProt

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n/an/a 9.10E+3n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227637
PNG
(MTH1 inhibitor, 131)
Show SMILES C\C(CO)=C/CNc1ncnc2[nH]cnc12
Show InChI InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
PDB

UniProtKB/SwissProt

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n/an/a 1.40E+4n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227633
PNG
(MTH1 inhibitor, 120)
Show SMILES C(Nc1ncnc2[nH]cnc12)c1ccc2OCOc2c1
Show InChI InChI=1S/C13H11N5O2/c1-2-9-10(20-7-19-9)3-8(1)4-14-12-11-13(16-5-15-11)18-6-17-12/h1-3,5-6H,4,7H2,(H2,14,15,16,17,18)
PDB

UniProtKB/SwissProt

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n/an/a 2.00E+4n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM181147
PNG
(MTH1 inhibitor, 88 | US9138393, Kinetin | US914453...)
Show SMILES C(Nc1ncnc2[nH]cnc12)c1ccco1
Show InChI InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
PDB

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Similars

Article
PubMed
n/an/a 2.00E+4n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
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