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Compile Data Set for Download or QSAR

Found 612 hits with Last Name = 'notte' and Initial = 'g'   
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
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM187363
PNG
(US9169243, 11 | US9908875, 11)
Show SMILES CNC(=O)C1CCN(CC1)c1cnc(cc1-n1cnc(c1)C1CC1)C(=O)Nc1csc(n1)-c1nncn1C1CC1
Show InChI InChI=1S/C27H30N10O2S/c1-28-25(38)17-6-8-35(9-7-17)22-11-29-19(10-21(22)36-12-20(30-14-36)16-2-3-16)26(39)32-23-13-40-27(33-23)24-34-31-15-37(24)18-4-5-18/h10-18H,2-9H2,1H3,(H,28,38)(H,32,39)
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n/an/a 0.400n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

J Med Chem 50: 3359-68 (2007)


BindingDB Entry DOI: 10.7270/Q22F7QRX
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM187363
PNG
(US9169243, 11 | US9908875, 11)
Show SMILES CNC(=O)C1CCN(CC1)c1cnc(cc1-n1cnc(c1)C1CC1)C(=O)Nc1csc(n1)-c1nncn1C1CC1
Show InChI InChI=1S/C27H30N10O2S/c1-28-25(38)17-6-8-35(9-7-17)22-11-29-19(10-21(22)36-12-20(30-14-36)16-2-3-16)26(39)32-23-13-40-27(33-23)24-34-31-15-37(24)18-4-5-18/h10-18H,2-9H2,1H3,(H,28,38)(H,32,39)
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n/an/a 0.400n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

US Patent US9169243 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5ST3
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))		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
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
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
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM162322
PNG
(US10307427, Compound 13 | US9051313, 13)
Show SMILES C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CCCCC2)-n2cnc(c2)C2CC2)cs1)C(F)(F)F |r|
Show InChI InChI=1S/C25H26F3N9OS/c1-15(25(26,27)28)37-14-31-34-22(37)24-33-21(12-39-24)32-23(38)17-9-19(36-11-18(30-13-36)16-5-6-16)20(10-29-17)35-7-3-2-4-8-35/h9-16H,2-8H2,1H3,(H,32,38)/t15-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Washington University



Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection (6.1). This is a competitive...

J Med Chem 52: 2188-91 (2009)


BindingDB Entry DOI: 10.7270/Q2K64MD9
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
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM162322
PNG
(US10307427, Compound 13 | US9051313, 13)
Show SMILES C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CCCCC2)-n2cnc(c2)C2CC2)cs1)C(F)(F)F |r|
Show InChI InChI=1S/C25H26F3N9OS/c1-15(25(26,27)28)37-14-31-34-22(37)24-33-21(12-39-24)32-23(38)17-9-19(36-11-18(30-13-36)16-5-6-16)20(10-29-17)35-7-3-2-4-8-35/h9-16H,2-8H2,1H3,(H,32,38)/t15-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Gildead Sciences, Inc.

US Patent


Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection (6.1). This is a competitive...

US Patent US9051313 (2015)


BindingDB Entry DOI: 10.7270/Q21N7ZVX
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 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))		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))		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
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM187354
PNG
(US9169243, 2 | US9908875, 2)
Show SMILES O=C(Nc1csc(n1)-c1nncn1C1CC1)c1cc(c(cn1)N1CC(C1)C#N)-n1cnc(c1)C1CC1
Show InChI InChI=1S/C24H22N10OS/c25-6-14-8-32(9-14)20-7-26-17(5-19(20)33-10-18(27-12-33)15-1-2-15)23(35)29-21-11-36-24(30-21)22-31-28-13-34(22)16-3-4-16/h5,7,10-16H,1-4,8-9H2,(H,29,35)
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n/an/a 0.900n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

J Med Chem 50: 3359-68 (2007)


BindingDB Entry DOI: 10.7270/Q22F7QRX
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM187354
PNG
(US9169243, 2 | US9908875, 2)
Show SMILES O=C(Nc1csc(n1)-c1nncn1C1CC1)c1cc(c(cn1)N1CC(C1)C#N)-n1cnc(c1)C1CC1
Show InChI InChI=1S/C24H22N10OS/c25-6-14-8-32(9-14)20-7-26-17(5-19(20)33-10-18(27-12-33)15-1-2-15)23(35)29-21-11-36-24(30-21)22-31-28-13-34(22)16-3-4-16/h5,7,10-16H,1-4,8-9H2,(H,29,35)
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n/an/a 0.900n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

US Patent US9169243 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5ST3
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
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM187369
PNG
(US9169243, 17 | US9908875, 17)
Show SMILES O=C(Nc1csc(n1)-c1nncn1C1CC1)c1cc(c(cn1)N1CC2CC2C1)-n1cnc(c1)C1CC1
Show InChI InChI=1S/C25H25N9OS/c35-24(29-22-11-36-25(30-22)23-31-28-13-34(23)17-3-4-17)18-6-20(33-10-19(27-12-33)14-1-2-14)21(7-26-18)32-8-15-5-16(15)9-32/h6-7,10-17H,1-5,8-9H2,(H,29,35)
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n/an/a 1.10n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

US Patent US9169243 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5ST3
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
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM187369
PNG
(US9169243, 17 | US9908875, 17)
Show SMILES O=C(Nc1csc(n1)-c1nncn1C1CC1)c1cc(c(cn1)N1CC2CC2C1)-n1cnc(c1)C1CC1
Show InChI InChI=1S/C25H25N9OS/c35-24(29-22-11-36-25(30-22)23-31-28-13-34(23)17-3-4-17)18-6-20(33-10-19(27-12-33)14-1-2-14)21(7-26-18)32-8-15-5-16(15)9-32/h6-7,10-17H,1-5,8-9H2,(H,29,35)
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n/an/a 1.10n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

J Med Chem 50: 3359-68 (2007)


BindingDB Entry DOI: 10.7270/Q22F7QRX
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM187385
PNG
(US9169243, 33 | US9908875, 33)
Show SMILES C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CCN(CC(F)(F)F)CC2)-n2cnc(c2)C2CC2)cs1)C(F)(F)F |r|
Show InChI InChI=1S/C26H26F6N10OS/c1-15(26(30,31)32)42-14-35-38-22(42)24-37-21(11-44-24)36-23(43)17-8-19(41-10-18(34-13-41)16-2-3-16)20(9-33-17)40-6-4-39(5-7-40)12-25(27,28)29/h8-11,13-16H,2-7,12H2,1H3,(H,36,43)/t15-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

US Patent US9169243 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5ST3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM187385
PNG
(US9169243, 33 | US9908875, 33)
Show SMILES C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CCN(CC(F)(F)F)CC2)-n2cnc(c2)C2CC2)cs1)C(F)(F)F |r|
Show InChI InChI=1S/C26H26F6N10OS/c1-15(26(30,31)32)42-14-35-38-22(42)24-37-21(11-44-24)36-23(43)17-8-19(41-10-18(34-13-41)16-2-3-16)20(9-33-17)40-6-4-39(5-7-40)12-25(27,28)29/h8-11,13-16H,2-7,12H2,1H3,(H,36,43)/t15-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

J Med Chem 50: 3359-68 (2007)


BindingDB Entry DOI: 10.7270/Q22F7QRX
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
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM187376
PNG
(US9169243, 24 | US9908875, 24)
Show SMILES C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CC(C)(C2)C#N)-n2cnc(c2)C2CC2)cs1)C(F)(F)F |r|
Show InChI InChI=1S/C25H23F3N10OS/c1-14(25(26,27)28)38-13-32-35-21(38)23-34-20(8-40-23)33-22(39)16-5-18(36-7-17(31-12-36)15-3-4-15)19(6-30-16)37-10-24(2,9-29)11-37/h5-8,12-15H,3-4,10-11H2,1-2H3,(H,33,39)/t14-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

J Med Chem 50: 3359-68 (2007)


BindingDB Entry DOI: 10.7270/Q22F7QRX
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM187376
PNG
(US9169243, 24 | US9908875, 24)
Show SMILES C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CC(C)(C2)C#N)-n2cnc(c2)C2CC2)cs1)C(F)(F)F |r|
Show InChI InChI=1S/C25H23F3N10OS/c1-14(25(26,27)28)38-13-32-35-21(38)23-34-20(8-40-23)33-22(39)16-5-18(36-7-17(31-12-36)15-3-4-15)19(6-30-16)37-10-24(2,9-29)11-37/h5-8,12-15H,3-4,10-11H2,1-2H3,(H,33,39)/t14-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

US Patent US9169243 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5ST3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM162310
PNG
(US10307427, Compound 1 | US9051313, 1)
Show SMILES O=C(Nc1csc(n1)-c1nncn1C1CC1)c1cc(c(cn1)N1CCOCC1)-n1cnc(c1)C1CC1
Show InChI InChI=1S/C24H25N9O2S/c34-23(28-21-12-36-24(29-21)22-30-27-14-33(22)16-3-4-16)17-9-19(32-11-18(26-13-32)15-1-2-15)20(10-25-17)31-5-7-35-8-6-31/h9-16H,1-8H2,(H,28,34)
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n/an/a 1.44n/an/an/an/an/an/a



Gildead Sciences, Inc.

US Patent


Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection (6.1). This is a competitive...

US Patent US9051313 (2015)


BindingDB Entry DOI: 10.7270/Q21N7ZVX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM162310
PNG
(US10307427, Compound 1 | US9051313, 1)
Show SMILES O=C(Nc1csc(n1)-c1nncn1C1CC1)c1cc(c(cn1)N1CCOCC1)-n1cnc(c1)C1CC1
Show InChI InChI=1S/C24H25N9O2S/c34-23(28-21-12-36-24(29-21)22-30-27-14-33(22)16-3-4-16)17-9-19(32-11-18(26-13-32)15-1-2-15)20(10-25-17)31-5-7-35-8-6-31/h9-16H,1-8H2,(H,28,34)
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n/an/a 1.44n/an/an/an/an/an/a



Washington University



Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection (6.1). This is a competitive...

J Med Chem 52: 2188-91 (2009)


BindingDB Entry DOI: 10.7270/Q2K64MD9
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM187384
PNG
(US9169243, 32 | US9908875, 32)
Show SMILES C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CCC(CC2)C(F)(F)F)-n2cnc(c2)C2CC2)cs1)C(F)(F)F |r|
Show InChI InChI=1S/C26H25F6N9OS/c1-14(25(27,28)29)41-13-35-38-22(41)24-37-21(11-43-24)36-23(42)17-8-19(40-10-18(34-12-40)15-2-3-15)20(9-33-17)39-6-4-16(5-7-39)26(30,31)32/h8-16H,2-7H2,1H3,(H,36,42)/t14-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

US Patent US9169243 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5ST3
More data for this
Ligand-Target Pair
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
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)
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM187384
PNG
(US9169243, 32 | US9908875, 32)
Show SMILES C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CCC(CC2)C(F)(F)F)-n2cnc(c2)C2CC2)cs1)C(F)(F)F |r|
Show InChI InChI=1S/C26H25F6N9OS/c1-14(25(27,28)29)41-13-35-38-22(41)24-37-21(11-43-24)36-23(42)17-8-19(40-10-18(34-12-40)15-2-3-15)20(9-33-17)39-6-4-16(5-7-39)26(30,31)32/h8-16H,2-7H2,1H3,(H,36,42)/t14-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

J Med Chem 50: 3359-68 (2007)


BindingDB Entry DOI: 10.7270/Q22F7QRX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM162311
PNG
(US10307427, Compound 2 | US9051313, 2)
Show SMILES CC1(O)CN(C1)c1cnc(cc1-n1cnc(c1)C1CC1)C(=O)Nc1csc(n1)-c1nncn1C1CC1
Show InChI InChI=1S/C24H25N9O2S/c1-24(35)10-32(11-24)19-7-25-16(6-18(19)31-8-17(26-12-31)14-2-3-14)22(34)28-20-9-36-23(29-20)21-30-27-13-33(21)15-4-5-15/h6-9,12-15,35H,2-5,10-11H2,1H3,(H,28,34)
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n/an/a 1.58n/an/an/an/an/an/a



Gildead Sciences, Inc.

US Patent


Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection (6.1). This is a competitive...

US Patent US9051313 (2015)


BindingDB Entry DOI: 10.7270/Q21N7ZVX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM162311
PNG
(US10307427, Compound 2 | US9051313, 2)
Show SMILES CC1(O)CN(C1)c1cnc(cc1-n1cnc(c1)C1CC1)C(=O)Nc1csc(n1)-c1nncn1C1CC1
Show InChI InChI=1S/C24H25N9O2S/c1-24(35)10-32(11-24)19-7-25-16(6-18(19)31-8-17(26-12-31)14-2-3-14)22(34)28-20-9-36-23(29-20)21-30-27-13-33(21)15-4-5-15/h6-9,12-15,35H,2-5,10-11H2,1H3,(H,28,34)
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n/an/a 1.58n/an/an/an/an/an/a



Washington University



Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection (6.1). This is a competitive...

J Med Chem 52: 2188-91 (2009)


BindingDB Entry DOI: 10.7270/Q2K64MD9
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
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM162313
PNG
(US9051313, 4)
Show SMILES C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CC(C)(O)C2)-n2cnc(c2)C2CC2)cs1)C(F)(F)F |r|
Show InChI InChI=1S/C24H24F3N9O2S/c1-13(24(25,26)27)36-12-30-33-20(36)22-32-19(8-39-22)31-21(37)15-5-17(34-7-16(29-11-34)14-3-4-14)18(6-28-15)35-9-23(2,38)10-35/h5-8,11-14,38H,3-4,9-10H2,1-2H3,(H,31,37)/t13-/m0/s1
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n/an/a 1.69n/an/an/an/an/an/a



Gildead Sciences, Inc.

US Patent


Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection (6.1). This is a competitive...

US Patent US9051313 (2015)


BindingDB Entry DOI: 10.7270/Q21N7ZVX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))		BDBM394380
PNG
((S)-4-(4-cyclopropyl-1H-imidazol-1-yl)-5-(3-hydrox...)
Show SMILES CC(n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CC(C)(O)C2)-n2cnc(c2)C2CC2)cs1)C(F)(F)F
Show InChI InChI=1S/C24H24F3N9O2S/c1-13(24(25,26)27)36-12-30-33-20(36)22-32-19(8-39-22)31-21(37)15-5-17(34-7-16(29-11-34)14-3-4-14)18(6-28-15)35-9-23(2,38)10-35/h5-8,11-14,38H,3-4,9-10H2,1-2H3,(H,31,37)
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n/an/a 1.69n/an/an/an/an/an/a



Washington University



Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection (6.1). This is a competitive...

J Med Chem 52: 2188-91 (2009)


BindingDB Entry DOI: 10.7270/Q2K64MD9
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM187386
PNG
(US9169243, 34 | US9908875, 34)
Show SMILES C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CCC(F)CC2)-n2cnc(c2)C2CC2)cs1)C(F)(F)F |r|
Show InChI InChI=1S/C25H25F4N9OS/c1-14(25(27,28)29)38-13-32-35-22(38)24-34-21(11-40-24)33-23(39)17-8-19(37-10-18(31-12-37)15-2-3-15)20(9-30-17)36-6-4-16(26)5-7-36/h8-16H,2-7H2,1H3,(H,33,39)/t14-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Gilead Sciences, Inc.

US Patent


Assay Description
The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection. This is a competitive, time...

US Patent US9169243 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5ST3
More data for this
Ligand-Target Pair
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