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Compile Data Set for Download or QSAR

Found 146 hits with Last Name = 'notte' and Initial = 'gt'   
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))		BDBM50511450
PNG
(CHEMBL4436749)
Show SMILES CC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C
Show InChI InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)
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 0.00200n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511450
PNG
(CHEMBL4436749)
Show SMILES CC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C
Show InChI InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)
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 0.00200n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511450
PNG
(CHEMBL4436749)
Show SMILES CC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C
Show InChI InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)
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n/an/a 0.0430n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511430
PNG
(CHEMBL4455353)
Show SMILES Cc1cccc(c1C)-c1nc(NC(N)=O)cc2NCCCc12
Show InChI InChI=1S/C17H20N4O/c1-10-5-3-6-12(11(10)2)16-13-7-4-8-19-14(13)9-15(20-16)21-17(18)22/h3,5-6,9,19H,4,7-8H2,1-2H3,(H3,18,20,21,22)
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n/an/a<0.0500n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511431
PNG
(CHEMBL4468099)
Show SMILES CNC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C
Show InChI InChI=1S/C18H22N4O/c1-11-6-4-7-13(12(11)2)17-14-8-5-9-20-15(14)10-16(21-17)22-18(23)19-3/h4,6-7,10,20H,5,8-9H2,1-3H3,(H2,19,21,22,23)
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n/an/a<0.0500n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511453
PNG
(CHEMBL4451394)
Show SMILES Cc1cccc(c1C)-c1nc(NC(=O)C2CCC2)cc2NCCCc12
Show InChI InChI=1S/C21H25N3O/c1-13-6-3-9-16(14(13)2)20-17-10-5-11-22-18(17)12-19(23-20)24-21(25)15-7-4-8-15/h3,6,9,12,15,22H,4-5,7-8,10-11H2,1-2H3,(H,23,24,25)
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n/an/a<0.0500n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511452
PNG
(CHEMBL4570266)
Show SMILES Cc1cccc(c1C)-c1nc(NC(=O)C2CC2)cc2NCCCc12
Show InChI InChI=1S/C20H23N3O/c1-12-5-3-6-15(13(12)2)19-16-7-4-10-21-17(16)11-18(22-19)23-20(24)14-8-9-14/h3,5-6,11,14,21H,4,7-10H2,1-2H3,(H,22,23,24)
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n/an/a 0.0600n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511454
PNG
(CHEMBL4460228)
Show SMILES Cc1cccc(c1C)-c1nc(NC(=O)C(F)F)cc2NCCCc12
Show InChI InChI=1S/C18H19F2N3O/c1-10-5-3-6-12(11(10)2)16-13-7-4-8-21-14(13)9-15(22-16)23-18(24)17(19)20/h3,5-6,9,17,21H,4,7-8H2,1-2H3,(H,22,23,24)
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n/an/a 0.110n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511432
PNG
(CHEMBL4435945)
Show SMILES COC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C
Show InChI InChI=1S/C18H21N3O2/c1-11-6-4-7-13(12(11)2)17-14-8-5-9-19-15(14)10-16(20-17)21-18(22)23-3/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)
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n/an/a 0.150n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511466
PNG
(CHEMBL4529335)
Show SMILES CCC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C
Show InChI InChI=1S/C19H23N3O/c1-4-18(23)21-17-11-16-15(9-6-10-20-16)19(22-17)14-8-5-7-12(2)13(14)3/h5,7-8,11,20H,4,6,9-10H2,1-3H3,(H,21,22,23)
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n/an/a 0.170n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(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



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511448
PNG
(CHEMBL4460446)
Show SMILES CNc1cc(NC(C)=O)nc(c1)-c1cccc(C)c1C
Show InChI InChI=1S/C16H19N3O/c1-10-6-5-7-14(11(10)2)15-8-13(17-4)9-16(19-15)18-12(3)20/h5-9H,1-4H3,(H2,17,18,19,20)
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n/an/a 0.330n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511428
PNG
(CHEMBL4435983)
Show SMILES CNc1cc(nc(N)n1)N(C)[C@@H](C)c1ccccc1 |r|
Show InChI InChI=1S/C14H19N5/c1-10(11-7-5-4-6-8-11)19(3)13-9-12(16-2)17-14(15)18-13/h4-10H,1-3H3,(H3,15,16,17,18)/t10-/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50207359
PNG
(CHEMBL3892377)
Show SMILES CS(=O)(=O)N(CC=C)c1ncccc1CNc1nc(Nc2cccc(Br)c2)ncc1C(F)(F)F
Show InChI InChI=1S/C21H20BrF3N6O2S/c1-3-10-31(34(2,32)33)19-14(6-5-9-26-19)12-27-18-17(21(23,24)25)13-28-20(30-18)29-16-8-4-7-15(22)11-16/h3-9,11,13H,1,10,12H2,2H3,(H2,27,28,29,30)
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n/an/a 0.510n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50207351
PNG
(CHEMBL3965256)
Show SMILES CS(=O)(=O)N(CC=C)c1ncccc1CNc1nc(Nc2ccc(N3CCOCC3)c(Br)c2)ncc1C(F)(F)F
Show InChI InChI=1S/C25H27BrF3N7O3S/c1-3-9-36(40(2,37)38)23-17(5-4-8-30-23)15-31-22-19(25(27,28)29)16-32-24(34-22)33-18-6-7-21(20(26)14-18)35-10-12-39-13-11-35/h3-8,14,16H,1,9-13,15H2,2H3,(H2,31,32,33,34)
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n/an/a 0.510n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511463
PNG
(CHEMBL4577002)
Show SMILES CC(C)C(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C
Show InChI InChI=1S/C20H25N3O/c1-12(2)20(24)23-18-11-17-16(9-6-10-21-17)19(22-18)15-8-5-7-13(3)14(15)4/h5,7-8,11-12,21H,6,9-10H2,1-4H3,(H,22,23,24)
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n/an/a 0.610n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50207353
PNG
(CHEMBL3949755)
Show SMILES CS(=O)(=O)N1CCCc2cccc(Nc3ncc(c(NCc4cccnc14)n3)C(F)(F)F)c2
Show InChI InChI=1S/C21H21F3N6O2S/c1-33(31,32)30-10-4-6-14-5-2-8-16(11-14)28-20-27-13-17(21(22,23)24)18(29-20)26-12-15-7-3-9-25-19(15)30/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3,(H2,26,27,28,29)
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n/an/a 0.670n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511457
PNG
(CHEMBL4537820)
Show SMILES CNc1cc(O[C@@H](C)c2ccccc2)nc(N)n1 |r|
Show InChI InChI=1S/C13H16N4O/c1-9(10-6-4-3-5-7-10)18-12-8-11(15-2)16-13(14)17-12/h3-9H,1-2H3,(H3,14,15,16,17)/t9-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511439
PNG
(CHEMBL4565830)
Show SMILES CNc1cc(nc(N)n1)N1CCCCC1
Show InChI InChI=1S/C10H17N5/c1-12-8-7-9(14-10(11)13-8)15-5-3-2-4-6-15/h7H,2-6H2,1H3,(H3,11,12,13,14)
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n/an/a 0.800n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(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



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using dGTP as substrate measured after 30 mins by mala...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511458
PNG
(CHEMBL4534555)
Show SMILES CNc1cc(nc(N)n1)N1CCc2ccccc2C1
Show InChI InChI=1S/C14H17N5/c1-16-12-8-13(18-14(15)17-12)19-7-6-10-4-2-3-5-11(10)9-19/h2-5,8H,6-7,9H2,1H3,(H3,15,16,17,18)
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n/an/a 0.820n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50207349
PNG
(CHEMBL3958414)
Show SMILES CS(=O)(=O)N1C\C=C\c2cc(Nc3ncc(c(NCc4cccnc14)n3)C(F)(F)F)ccc2N1CCOCC1 |t:6|
Show InChI InChI=1S/C25H26F3N7O3S/c1-39(36,37)35-9-3-5-17-14-19(6-7-21(17)34-10-12-38-13-11-34)32-24-31-16-20(25(26,27)28)22(33-24)30-15-18-4-2-8-29-23(18)35/h2-8,14,16H,9-13,15H2,1H3,(H2,30,31,32,33)/b5-3+
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n/an/a 0.840n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50207350
PNG
(CHEMBL3956954)
Show SMILES CS(=O)(=O)N1CCCCC(=O)N2CCc3cc(Nc4ncc(c(NCc5ccccc15)n4)C(F)(F)F)ccc23
Show InChI InChI=1S/C26H27F3N6O3S/c1-39(37,38)35-12-5-4-8-23(36)34-13-11-17-14-19(9-10-21(17)34)32-25-31-16-20(26(27,28)29)24(33-25)30-15-18-6-2-3-7-22(18)35/h2-3,6-7,9-10,14,16H,4-5,8,11-13,15H2,1H3,(H2,30,31,32,33)
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n/an/a 0.900n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511441
PNG
(CHEMBL4464305)
Show SMILES CNc1cc(nc(N)n1)N1CCCc2ccccc12
Show InChI InChI=1S/C14H17N5/c1-16-12-9-13(18-14(15)17-12)19-8-4-6-10-5-2-3-7-11(10)19/h2-3,5,7,9H,4,6,8H2,1H3,(H3,15,16,17,18)
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n/an/a 1.10n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50207353
PNG
(CHEMBL3949755)
Show SMILES CS(=O)(=O)N1CCCc2cccc(Nc3ncc(c(NCc4cccnc14)n3)C(F)(F)F)c2
Show InChI InChI=1S/C21H21F3N6O2S/c1-33(31,32)30-10-4-6-14-5-2-8-16(11-14)28-20-27-13-17(21(22,23)24)18(29-20)26-12-15-7-3-9-25-19(15)30/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3,(H2,26,27,28,29)
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n/an/a 1.30n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50207355
PNG
(CHEMBL3987106)
Show SMILES CS(=O)(=O)N1CCCc2cc(Nc3ncc(c(NCc4cccnc14)n3)C(F)(F)F)ccc2N1CCOCC1
Show InChI InChI=1S/C25H28F3N7O3S/c1-39(36,37)35-9-3-5-17-14-19(6-7-21(17)34-10-12-38-13-11-34)32-24-31-16-20(25(26,27)28)22(33-24)30-15-18-4-2-8-29-23(18)35/h2,4,6-8,14,16H,3,5,9-13,15H2,1H3,(H2,30,31,32,33)
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n/an/a 1.30n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50318884
PNG
(CHEMBL1084546 | CHEMBL2430359 | N-methyl-N-(3-((2-...)
Show SMILES CN(c1ncccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
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n/an/a 1.5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Reversible/competitive inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infec...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50207365
PNG
(CHEMBL3899046)
Show SMILES CN1Cc2ccccc2N(CCCCC(=O)N2CCc3cc(Nc4ncc(c1n4)C(F)(F)F)ccc23)S(C)(=O)=O
Show InChI InChI=1S/C27H29F3N6O3S/c1-34-17-19-7-3-4-8-23(19)36(40(2,38)39)13-6-5-9-24(37)35-14-12-18-15-20(10-11-22(18)35)32-26-31-16-21(25(34)33-26)27(28,29)30/h3-4,7-8,10-11,15-16H,5-6,9,12-14,17H2,1-2H3,(H,31,32,33)
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n/an/a 1.5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50207356
PNG
(CHEMBL3969464)
Show SMILES CN1Cc2cccnc2N(C\C=C\c2cc(Nc3ncc(c1n3)C(F)(F)F)ccc2N1CCOCC1)S(C)(=O)=O |t:12|
Show InChI InChI=1S/C26H28F3N7O3S/c1-34-17-19-5-3-9-30-23(19)36(40(2,37)38)10-4-6-18-15-20(7-8-22(18)35-11-13-39-14-12-35)32-25-31-16-21(24(34)33-25)26(27,28)29/h3-9,15-16H,10-14,17H2,1-2H3,(H,31,32,33)/b6-4+
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n/an/a 1.60n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50207352
PNG
(CHEMBL3908093)
Show SMILES CCS(=O)(=O)N1CCCCC(=O)N2CCc3cc(Nc4ncc(c(NCc5ccccc15)n4)C(F)(F)F)ccc23
Show InChI InChI=1S/C27H29F3N6O3S/c1-2-40(38,39)36-13-6-5-9-24(37)35-14-12-18-15-20(10-11-22(18)35)33-26-32-17-21(27(28,29)30)25(34-26)31-16-19-7-3-4-8-23(19)36/h3-4,7-8,10-11,15,17H,2,5-6,9,12-14,16H2,1H3,(H2,31,32,33,34)
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n/an/a 1.90n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50255583
PNG
(CHEMBL4096813)
Show SMILES CCNC(=O)c1cc2c(ccnc2[nH]1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50207354
PNG
(CHEMBL3961368)
Show SMILES CS(=O)(=O)N1C\C=C\c2cccc(Nc3ncc(c(NCc4cccnc14)n3)C(F)(F)F)c2 |t:6|
Show InChI InChI=1S/C21H19F3N6O2S/c1-33(31,32)30-10-4-6-14-5-2-8-16(11-14)28-20-27-13-17(21(22,23)24)18(29-20)26-12-15-7-3-9-25-19(15)30/h2-9,11,13H,10,12H2,1H3,(H2,26,27,28,29)/b6-4+
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n/an/a 2.60n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50207362
PNG
(CHEMBL3977870)
Show SMILES CN1Cc2ccncc2N(C\C=C\c2cc(Nc3ncc(c1n3)C(F)(F)F)ccc2N1CCOCC1)S(C)(=O)=O |t:12|
Show InChI InChI=1S/C26H28F3N7O3S/c1-34-17-19-7-8-30-16-23(19)36(40(2,37)38)9-3-4-18-14-20(5-6-22(18)35-10-12-39-13-11-35)32-25-31-15-21(24(34)33-25)26(27,28)29/h3-8,14-16H,9-13,17H2,1-2H3,(H,31,32,33)/b4-3+
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n/an/a 2.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50207361
PNG
(CHEMBL3889951)
Show SMILES CS(=O)(=O)N1CCCCC(=O)N2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23
Show InChI InChI=1S/C25H26F3N7O3S/c1-39(37,38)35-11-3-2-6-21(36)34-12-9-16-13-18(7-8-20(16)34)32-24-31-15-19(25(26,27)28)22(33-24)30-14-17-5-4-10-29-23(17)35/h4-5,7-8,10,13,15H,2-3,6,9,11-12,14H2,1H3,(H2,30,31,32,33)
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n/an/a 3.10n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50207355
PNG
(CHEMBL3987106)
Show SMILES CS(=O)(=O)N1CCCc2cc(Nc3ncc(c(NCc4cccnc14)n3)C(F)(F)F)ccc2N1CCOCC1
Show InChI InChI=1S/C25H28F3N7O3S/c1-39(36,37)35-9-3-5-17-14-19(6-7-21(17)34-10-12-38-13-11-34)32-24-31-16-20(25(26,27)28)22(33-24)30-15-18-4-2-8-29-23(18)35/h2,4,6-8,14,16H,3,5,9-13,15H2,1H3,(H2,30,31,32,33)
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n/an/a 3.20n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50207350
PNG
(CHEMBL3956954)
Show SMILES CS(=O)(=O)N1CCCCC(=O)N2CCc3cc(Nc4ncc(c(NCc5ccccc15)n4)C(F)(F)F)ccc23
Show InChI InChI=1S/C26H27F3N6O3S/c1-39(37,38)35-12-5-4-8-23(36)34-13-11-17-14-19(9-10-21(17)34)32-25-31-16-20(26(27,28)29)24(33-25)30-15-18-6-2-3-7-22(18)35/h2-3,6-7,9-10,14,16H,4-5,8,11-13,15H2,1H3,(H2,30,31,32,33)
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n/an/a 3.20n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50207364
PNG
(CHEMBL3936048)
Show SMILES CCS(=O)(=O)N(CCCCC(O)=O)c1ccccc1CNc1nc(Nc2ccc3NCCc3c2)ncc1C(F)(F)F
Show InChI InChI=1S/C27H31F3N6O4S/c1-2-41(39,40)36(14-6-5-9-24(37)38)23-8-4-3-7-19(23)16-32-25-21(27(28,29)30)17-33-26(35-25)34-20-10-11-22-18(15-20)12-13-31-22/h3-4,7-8,10-11,15,17,31H,2,5-6,9,12-14,16H2,1H3,(H,37,38)(H2,32,33,34,35)
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n/an/a 3.30n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50207348
PNG
(CHEMBL3912281)
Show SMILES FC(F)(F)c1cnc2Nc3ccc4N(CCc4c3)C(=O)CCCNS(=O)(=O)c3ncccc3CNc1n2
Show InChI InChI=1S/C23H22F3N7O3S/c24-23(25,26)17-13-29-22-31-16-5-6-18-14(11-16)7-10-33(18)19(34)4-2-9-30-37(35,36)21-15(3-1-8-27-21)12-28-20(17)32-22/h1,3,5-6,8,11,13,30H,2,4,7,9-10,12H2,(H2,28,29,31,32)
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n/an/a 3.5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged PYK2 expressed in baculovirus infected sf21 cells

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511464
PNG
(CHEMBL4437933)
Show SMILES CNc1cc(nc(N)n1)N1CCCC1
Show InChI InChI=1S/C9H15N5/c1-11-7-6-8(13-9(10)12-7)14-4-2-3-5-14/h6H,2-5H2,1H3,(H3,10,11,12,13)
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n/an/a 3.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(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 4.10n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511461
PNG
(CHEMBL4439723)
Show SMILES Cc1cc(-c2cccc(Cl)c2Cl)n2nc(N)nc2c1
Show InChI InChI=1S/C13H10Cl2N4/c1-7-5-10(8-3-2-4-9(14)12(8)15)19-11(6-7)17-13(16)18-19/h2-6H,1H3,(H2,16,18)
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n/an/a 4.10n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50207349
PNG
(CHEMBL3958414)
Show SMILES CS(=O)(=O)N1C\C=C\c2cc(Nc3ncc(c(NCc4cccnc14)n3)C(F)(F)F)ccc2N1CCOCC1 |t:6|
Show InChI InChI=1S/C25H26F3N7O3S/c1-39(36,37)35-9-3-5-17-14-19(6-7-21(17)34-10-12-38-13-11-34)32-24-31-16-20(25(26,27)28)22(33-24)30-15-18-4-2-8-29-23(18)35/h2-8,14,16H,9-13,15H2,1H3,(H2,30,31,32,33)/b5-3+
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n/an/a 4.30n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
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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n/an/a 5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using dGTP as substrate measured after 30 mins by mala...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511438
PNG
(CHEMBL4444960)
Show SMILES CNc1cc(N[C@@H](C)c2ccccc2)nc(N)n1 |r|
Show InChI InChI=1S/C13H17N5/c1-9(10-6-4-3-5-7-10)16-12-8-11(15-2)17-13(14)18-12/h3-9H,1-2H3,(H4,14,15,16,17,18)/t9-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50207356
PNG
(CHEMBL3969464)
Show SMILES CN1Cc2cccnc2N(C\C=C\c2cc(Nc3ncc(c1n3)C(F)(F)F)ccc2N1CCOCC1)S(C)(=O)=O |t:12|
Show InChI InChI=1S/C26H28F3N7O3S/c1-34-17-19-5-3-9-30-23(19)36(40(2,37)38)10-4-6-18-15-20(7-8-22(18)35-11-13-39-14-12-35)32-25-31-16-21(24(34)33-25)26(27,28)29/h3-9,15-16H,10-14,17H2,1-2H3,(H,31,32,33)/b6-4+
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n/an/a 5.80n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511434
PNG
(CHEMBL4476519)
Show SMILES CNc1cc(Oc2ccccc2)nc(N)n1
Show InChI InChI=1S/C11H12N4O/c1-13-9-7-10(15-11(12)14-9)16-8-5-3-2-4-6-8/h2-7H,1H3,(H3,12,13,14,15)
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n/an/a 6.80n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50511433
PNG
(CHEMBL4470452)
Show SMILES CNc1cc(nc(N)n1)-c1cccc(C)c1C
Show InChI InChI=1S/C13H16N4/c1-8-5-4-6-10(9(8)2)11-7-12(15-3)17-13(14)16-11/h4-7H,1-3H3,(H3,14,15,16,17)
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n/an/a 7.20n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins fo...

ACS Med Chem Lett 11: 358-364 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00420
BindingDB Entry DOI: 10.7270/Q2PV6PPZ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50207365
PNG
(CHEMBL3899046)
Show SMILES CN1Cc2ccccc2N(CCCCC(=O)N2CCc3cc(Nc4ncc(c1n4)C(F)(F)F)ccc23)S(C)(=O)=O
Show InChI InChI=1S/C27H29F3N6O3S/c1-34-17-19-7-3-4-8-23(19)36(40(2,38)39)13-6-5-9-24(37)35-14-12-18-15-20(10-11-22(18)35)32-26-31-16-21(25(34)33-26)27(28,29)30/h3-4,7-8,10-11,15-16H,5-6,9,12-14,17H2,1-2H3,(H,31,32,33)
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n/an/a 8.60n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50207352
PNG
(CHEMBL3908093)
Show SMILES CCS(=O)(=O)N1CCCCC(=O)N2CCc3cc(Nc4ncc(c(NCc5ccccc15)n4)C(F)(F)F)ccc23
Show InChI InChI=1S/C27H29F3N6O3S/c1-2-40(38,39)36-13-6-5-9-24(37)35-14-12-18-15-20(10-11-22(18)35)33-26-32-17-21(27(28,29)30)25(34-26)31-16-19-7-3-4-8-23(19)36/h3-4,7-8,10-11,15,17H,2,5-6,9,12-14,16H2,1H3,(H2,31,32,33,34)
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n/an/a 9.20n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50207354
PNG
(CHEMBL3961368)
Show SMILES CS(=O)(=O)N1C\C=C\c2cccc(Nc3ncc(c(NCc4cccnc14)n3)C(F)(F)F)c2 |t:6|
Show InChI InChI=1S/C21H19F3N6O2S/c1-33(31,32)30-10-4-6-14-5-2-8-16(11-14)28-20-27-13-17(21(22,23)24)18(29-20)26-12-15-7-3-9-25-19(15)30/h2-9,11,13H,10,12H2,1H3,(H2,26,27,28,29)/b6-4+
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n/an/a 10n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of NH2-terminal His6-tagged FAK kinase domain (410 to 689 residues) (unknown origin) expressed in baculovirus infected sf9 cells using p(G...

Bioorg Med Chem Lett 26: 5926-5930 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.092
BindingDB Entry DOI: 10.7270/Q2ST7RTJ
More data for this
Ligand-Target Pair
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