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Compile Data Set for Download or QSAR

Found 104 hits with Last Name = 'wylot' and Initial = 'm'   
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
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548115
PNG
(CHEMBL4778773)
Show SMILES CNC(=O)c1cnc2cc(OC)c(OCN3CCN(C)CC3)cc2c1Nc1ccccc1
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n/an/a 0.0800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548110
PNG
(CHEMBL4747532)
Show SMILES CNc1nc2OCCCCCOc3cccc(Cn4c(n2)c1[nH]c4=O)c3
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(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


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(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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TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548117
PNG
(CHEMBL4776026)
Show SMILES CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1CCS(C)(=O)=O
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TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548124
PNG
(CHEMBL4784602)
Show SMILES CNc1nc2OCCCCOc3cccc(Cn4c(n2)c1[nH]c4=O)c3
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548109
PNG
(CHEMBL4783492)
Show SMILES CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccc(Cl)cc1F
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50580186
PNG
(CHEMBL5094480)
Show SMILES COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cn[nH]c1
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Wild type EGFR (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50580187
PNG
(CHEMBL5087815)
Show SMILES COc1cc(N2CCC(CC2)N2CCN(C)CC2)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cnn(C)c1
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TBA

Assay Description
Inhibition of Wild type EGFR (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50580185
PNG
(CHEMBL5077378)
Show SMILES COc1cc(N2CCC(CC2)N2CCN(C)CC2)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cn[nH]c1
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TBA

Assay Description
Inhibition of Wild type EGFR (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548121
PNG
(CHEMBL4754128)
Show SMILES CNc1nc2OCCNC(=O)COc3cccc(Cn4c(n2)c1[nH]c4=O)c3
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50580188
PNG
(CHEMBL5086066)
Show SMILES COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cnn(C)c1
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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Wild type EGFR (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548119
PNG
(CHEMBL4749068)
Show SMILES CNC(=O)c1cnc2ccccc2c1Nc1ccc(Cl)cc1F
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TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50580192
PNG
(CHEMBL5078413)
Show SMILES CCP(=O)(CC)c1ccccc1Nc1nc(Nc2cc(-c3cnn(C)c3)c(cc2OC)N2CCOCC2)ncc1Cl
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n/an/a 2.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Wild type EGFR (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(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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TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50580189
PNG
(CHEMBL5087610)
Show SMILES COc1cc(N2CCN(C)CC2)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cnn(C)c1
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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Wild type EGFR (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50580190
PNG
(CHEMBL5087264)
Show SMILES COc1cc(N2CCOCC2)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cnn(C)c1
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n/an/a 4.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Wild type EGFR (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50580191
PNG
(CHEMBL5081299)
Show SMILES COc1cc(N2CCOCC2)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cn[nH]c1
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Wild type EGFR (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548107
PNG
(CHEMBL4799076)
Show SMILES CN(C)CCc1ccc(cc1)-c1nc(N)nc2ccccc12
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548118
PNG
(CHEMBL4758926)
Show SMILES CNC(=O)c1cnccc1Nc1ccc(Cl)cc1F
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TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50255420
PNG
(4-(4-chloro-2-fluorophenylamino)-6,7-dimethoxyquin...)
Show SMILES COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3F)c2cc1OC
Show InChI InChI=1S/C18H15ClFN3O3/c1-25-15-6-10-14(7-16(15)26-2)22-8-11(18(21)24)17(10)23-13-4-3-9(19)5-12(13)20/h3-8H,1-2H3,(H2,21,24)(H,22,23)
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TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50185140
PNG
(AP-26113 | Brigatinib | US11248003, Example Brigat...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
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n/an/a 21n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Wild type EGFR (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548112
PNG
(CHEMBL4791612)
Show SMILES Nc1nc(-c2ccccc2)c2ccccc2n1
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TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50580190
PNG
(CHEMBL5087264)
Show SMILES COc1cc(N2CCOCC2)c(cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)-c1cnn(C)c1
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n/an/a 32n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in human NCI-H1975 cells assessed as protein phosphorylation measured after 2 hrs by...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239369
PNG
(CHEMBL4100303)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccccc5C)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:35|
Show InChI InChI=1S/C32H33ClN6O4/c1-20-6-2-3-7-22(20)17-38-30(41)9-8-21-12-23-13-27(31(21)38)43-11-5-4-10-42-25-14-24(19-40)37(18-25)28-15-29(35-23)39-32(36-28)26(33)16-34-39/h2-7,12-13,15-16,24-25,35,40H,8-11,14,17-19H2,1H3/b5-4+/t24-,25-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239369
PNG
(CHEMBL4100303)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccccc5C)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:35|
Show InChI InChI=1S/C32H33ClN6O4/c1-20-6-2-3-7-22(20)17-38-30(41)9-8-21-12-23-13-27(31(21)38)43-11-5-4-10-42-25-14-24(19-40)37(18-25)28-15-29(35-23)39-32(36-28)26(33)16-34-39/h2-7,12-13,15-16,24-25,35,40H,8-11,14,17-19H2,1H3/b5-4+/t24-,25-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239385
PNG
(CHEMBL4092565)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5cccc(OC)c5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:36|
Show InChI InChI=1S/C32H33ClN6O5/c1-42-24-6-4-5-20(11-24)17-38-30(41)8-7-21-12-22-13-27(31(21)38)44-10-3-2-9-43-25-14-23(19-40)37(18-25)28-15-29(35-22)39-32(36-28)26(33)16-34-39/h2-6,11-13,15-16,23,25,35,40H,7-10,14,17-19H2,1H3/b3-2+/t23-,25-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity against alpha-1 adrenergic receptor in guinea pig cerebral cortical membranes by displacement of [3H]- WB-4101

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239368
PNG
(CHEMBL4073463)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5cccc(OC)c5)c4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1 |r,t:36|
Show InChI InChI=1S/C33H33N7O5/c1-43-26-6-4-5-21(11-26)18-39-31(42)8-7-22-12-24-13-28(32(22)39)45-10-3-2-9-44-27-14-25(20-41)38(19-27)29-15-30(36-24)40-33(37-29)23(16-34)17-35-40/h2-6,11-13,15,17,25,27,36,41H,7-10,14,18-20H2,1H3/b3-2+/t25-,27-/m0/s1
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n/an/a 125n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50352564
PNG
(CHEMBL1825141)
Show SMILES C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
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 138n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548122
PNG
(CHEMBL4743321)
Show SMILES CNc1nc2OCC(=O)N(C)CCOc3cccc(Cn4c(n2)c1[nH]c4=O)c3
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TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239368
PNG
(CHEMBL4073463)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5cccc(OC)c5)c4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1 |r,t:36|
Show InChI InChI=1S/C33H33N7O5/c1-43-26-6-4-5-21(11-26)18-39-31(42)8-7-22-12-24-13-28(32(22)39)45-10-3-2-9-44-27-14-25(20-41)38(19-27)29-15-30(36-24)40-33(37-29)23(16-34)17-35-40/h2-6,11-13,15,17,25,27,36,41H,7-10,14,18-20H2,1H3/b3-2+/t25-,27-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548123
PNG
(CHEMBL4791011)
Show SMILES CNc1nc2OCC(=O)NCCOc3cccc(Cn4c(n2)c1[nH]c4=O)c3
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n/an/a 153n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239362
PNG
(CHEMBL4064865)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccccc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C31H31ClN6O4/c32-25-16-33-38-28-15-27(35-31(25)38)36-18-24(14-23(36)19-39)41-10-4-5-11-42-26-13-22(34-28)12-21-8-9-29(40)37(30(21)26)17-20-6-2-1-3-7-20/h1-7,12-13,15-16,23-24,34,39H,8-11,14,17-19H2/b5-4+/t23-,24-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239362
PNG
(CHEMBL4064865)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccccc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C31H31ClN6O4/c32-25-16-33-38-28-15-27(35-31(25)38)36-18-24(14-23(36)19-39)41-10-4-5-11-42-26-13-22(34-28)12-21-8-9-29(40)37(30(21)26)17-20-6-2-1-3-7-20/h1-7,12-13,15-16,23-24,34,39H,8-11,14,17-19H2/b5-4+/t23-,24-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50185140
PNG
(AP-26113 | Brigatinib | US11248003, Example Brigat...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
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KEGG

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n/an/a 203n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in human NCI-H1975 cells assessed as protein phosphorylation measured after 2 hrs by...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01055
BindingDB Entry DOI: 10.7270/Q2959NF7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239380
PNG
(CHEMBL4062105)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccncc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C30H30ClN7O4/c31-24-15-33-38-27-14-26(35-30(24)38)36-17-23(13-22(36)18-39)41-9-1-2-10-42-25-12-21(34-27)11-20-3-4-28(40)37(29(20)25)16-19-5-7-32-8-6-19/h1-2,5-8,11-12,14-15,22-23,34,39H,3-4,9-10,13,16-18H2/b2-1+/t22-,23-/m0/s1
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n/an/a 398n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239380
PNG
(CHEMBL4062105)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccncc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C30H30ClN7O4/c31-24-15-33-38-27-14-26(35-30(24)38)36-17-23(13-22(36)18-39)41-9-1-2-10-42-25-12-21(34-27)11-20-3-4-28(40)37(29(20)25)16-19-5-7-32-8-6-19/h1-2,5-8,11-12,14-15,22-23,34,39H,3-4,9-10,13,16-18H2/b2-1+/t22-,23-/m0/s1
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n/an/a 430n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239383
PNG
(CHEMBL4096773)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(CC5CC(F)(F)C5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C29H31ClF2N6O4/c30-22-13-33-38-25-10-24(35-28(22)38)36-15-21(9-20(36)16-39)41-5-1-2-6-42-23-8-19(34-25)7-18-3-4-26(40)37(27(18)23)14-17-11-29(31,32)12-17/h1-2,7-8,10,13,17,20-21,34,39H,3-6,9,11-12,14-16H2/b2-1+/t20-,21-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239383
PNG
(CHEMBL4096773)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(CC5CC(F)(F)C5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:34|
Show InChI InChI=1S/C29H31ClF2N6O4/c30-22-13-33-38-25-10-24(35-28(22)38)36-15-21(9-20(36)16-39)41-5-1-2-6-42-23-8-19(34-25)7-18-3-4-26(40)37(27(18)23)14-17-11-29(31,32)12-17/h1-2,7-8,10,13,17,20-21,34,39H,3-6,9,11-12,14-16H2/b2-1+/t20-,21-/m0/s1
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n/an/a 501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548111
PNG
(CHEMBL4763327)
Show SMILES CNc1nc(OCCOC)nc2n(Cc3ccccc3)c(=O)[nH]c12
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n/an/a 536n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50240849
PNG
(1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-ami...)
Show SMILES CC(C)Cn1cnc2c(N)nc3ccccc3c12
Show InChI InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)
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n/an/a 646n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239379
PNG
(CHEMBL4083842)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccc(C)cc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:35|
Show InChI InChI=1S/C32H33ClN6O4/c1-20-4-6-21(7-5-20)17-38-30(41)9-8-22-12-23-13-27(31(22)38)43-11-3-2-10-42-25-14-24(19-40)37(18-25)28-15-29(35-23)39-32(36-28)26(33)16-34-39/h2-7,12-13,15-16,24-25,35,40H,8-11,14,17-19H2,1H3/b3-2+/t24-,25-/m0/s1
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n/an/a 794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239379
PNG
(CHEMBL4083842)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccc(C)cc5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:35|
Show InChI InChI=1S/C32H33ClN6O4/c1-20-4-6-21(7-5-20)17-38-30(41)9-8-22-12-23-13-27(31(22)38)43-11-3-2-10-42-25-14-24(19-40)37(18-25)28-15-29(35-23)39-32(36-28)26(33)16-34-39/h2-7,12-13,15-16,24-25,35,40H,8-11,14,17-19H2,1H3/b3-2+/t24-,25-/m0/s1
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n/an/a 830n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548120
PNG
(CHEMBL4747421)
Show SMILES CNc1nc2OCCN(C)C(=O)COc3cccc(Cn4c(n2)c1[nH]c4=O)c3
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n/an/a 888n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239367
PNG
(CHEMBL4084806)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(CCCN5CCOCC5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:36|
Show InChI InChI=1S/C31H38ClN7O5/c32-25-18-33-39-28-17-27(35-31(25)39)38-19-24(16-23(38)20-40)43-10-1-2-11-44-26-15-22(34-28)14-21-4-5-29(41)37(30(21)26)7-3-6-36-8-12-42-13-9-36/h1-2,14-15,17-18,23-24,34,40H,3-13,16,19-20H2/b2-1+/t23-,24-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50548108
PNG
(CHEMBL4749745)
Show SMILES COc1cc2ncc(C(=O)N(C)C)c(Nc3ccc(Cl)cc3F)c2cc1OC
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n/an/a 1.22E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239367
PNG
(CHEMBL4084806)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(CCCN5CCOCC5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:36|
Show InChI InChI=1S/C31H38ClN7O5/c32-25-18-33-39-28-17-27(35-31(25)39)38-19-24(16-23(38)20-40)43-10-1-2-11-44-26-15-22(34-28)14-21-4-5-29(41)37(30(21)26)7-3-6-36-8-12-42-13-9-36/h1-2,14-15,17-18,23-24,34,40H,3-13,16,19-20H2/b2-1+/t23-,24-/m0/s1
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n/an/a 1.25E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)		BDBM50239363
PNG
(CHEMBL4094351)
Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)Nc4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1 |r,t:26|
Show InChI InChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...

J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50241029
PNG
(1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quino...)
Show SMILES CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
Show InChI InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
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n/an/a 2.06E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50189516
PNG
(6-amino-9-benzyl-2-(2-methoxyethoxy)-7H-purin-8(9H...)
Show SMILES COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
Show InChI InChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19)
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n/an/a 2.81E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.5b01760
BindingDB Entry DOI: 10.7270/Q2TB1BHR
More data for this
Ligand-Target Pair
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