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Compile Data Set for Download or QSAR

Found 1894 hits with Last Name = 'parris' and Initial = 'k'   
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
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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 0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of TGFBR1 in human whole blood assessed as apparent inhibition constant by measuring reduction in TGFbeta-induced SMAD phosphorylation

ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
BindingDB Entry DOI: 10.7270/Q2MP56K3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
TGF-beta receptor type-1


(Mus musculus)		BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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 1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of TGFBR1 in mouse whole blood assessed as apparent inhibition constant by measuring reduction in TGFbeta-induced SMAD phosphorylation

ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
BindingDB Entry DOI: 10.7270/Q2MP56K3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))		BDBM319585
PNG
(US10174007, Example 4 | US10787438, Example 4 | US...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1
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 4.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed noncompetitive inhibition of recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00944
BindingDB Entry DOI: 10.7270/Q2QC074M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM160666
PNG
(US9045498, 8)
Show SMILES NC1=N[C@]2(CO[C@@H](CF)C[C@H]2CS1)c1cc(CNCC(F)(F)F)c(F)cc1F |t:1|
Show InChI InChI=1S/C17H19F6N3OS/c18-4-11-2-10-6-28-15(24)26-16(10,8-27-11)12-1-9(13(19)3-14(12)20)5-25-7-17(21,22)23/h1,3,10-11,25H,2,4-8H2,(H2,24,26)/t10-,11+,16-/m0/s1
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n/an/a 0.00600n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA

J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50259962
PNG
(CHEMBL4088234)
Show SMILES C[C@@H]1C[C@](C)(N=C(N)S1)c1cc(CNC2(CC2)C(F)(F)F)c(F)cc1F |r,t:5|
Show InChI InChI=1S/C17H20F5N3S/c1-9-7-15(2,25-14(23)26-9)11-5-10(12(18)6-13(11)19)8-24-16(3-4-16)17(20,21)22/h5-6,9,24H,3-4,7-8H2,1-2H3,(H2,23,25)/t9-,15+/m1/s1
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n/an/a 0.0240n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA

J Med Chem 60: 386-402 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01451
BindingDB Entry DOI: 10.7270/Q2154KHX
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480924
PNG
(US10906888, Example 138)
Show SMILES O=C(N1CC2(C1)CCOCC2)c1cnc(NC2(CCC2)c2cnccn2)nc1
Show InChI InChI=1S/C20H24N6O2/c27-17(26-13-19(14-26)4-8-28-9-5-19)15-10-23-18(24-11-15)25-20(2-1-3-20)16-12-21-6-7-22-16/h6-7,10-12H,1-5,8-9,13-14H2,(H,23,24,25)
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n/an/a 0.0400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM50585537
PNG
(CHEMBL5084938)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CCC2)c2cnccn2)nc1
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n/an/a 0.0400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357868
PNG
(CHEMBL1916128)
Show SMILES COc1cc(OCc2ccccc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n21
Show InChI InChI=1S/C26H24N4O2/c1-16-21(11-8-12-27-16)26-29-18(3)25-17(2)28-24-22(30(25)26)13-20(14-23(24)31-4)32-15-19-9-6-5-7-10-19/h5-14H,15H2,1-4H3
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n/an/a 0.0500n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480965
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[2-(pyrazin-2-yl)...)
Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1
Show InChI InChI=1S/C20H26N6O2/c1-19(2,16-13-21-6-7-22-16)25-18-23-11-15(12-24-18)17(27)26-8-3-20(14-26)4-9-28-10-5-20/h6-7,11-13H,3-5,8-10,14H2,1-2H3,(H,23,24,25)
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n/an/a 0.0600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357869
PNG
(CHEMBL1916129)
Show SMILES COc1cc(OC(F)F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n21
Show InChI InChI=1S/C20H18F2N4O2/c1-10-14(6-5-7-23-10)19-25-12(3)18-11(2)24-17-15(26(18)19)8-13(28-20(21)22)9-16(17)27-4/h5-9,20H,1-4H3
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n/an/a 0.0600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480929
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[2-(pyrimidin-5-y...)
Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cncnc1
Show InChI InChI=1S/C20H26N6O2/c1-19(2,16-11-21-14-22-12-16)25-18-23-9-15(10-24-18)17(27)26-6-3-20(13-26)4-7-28-8-5-20/h9-12,14H,3-8,13H2,1-2H3,(H,23,24,25)
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n/an/a 0.0800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357870
PNG
(CHEMBL1916130)
Show SMILES COc1cc(cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n21)C(F)(F)F
Show InChI InChI=1S/C20H17F3N4O/c1-10-9-24-6-5-14(10)19-26-12(3)18-11(2)25-17-15(27(18)19)7-13(20(21,22)23)8-16(17)28-4/h5-9H,1-4H3
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n/an/a 0.0900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357867
PNG
(CHEMBL1916127)
Show SMILES COc1cc(cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n21)N1CCOCC1
Show InChI InChI=1S/C23H25N5O2/c1-14-18(6-5-7-24-14)23-26-16(3)22-15(2)25-21-19(28(22)23)12-17(13-20(21)29-4)27-8-10-30-11-9-27/h5-7,12-13H,8-11H2,1-4H3
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480917
PNG
(7-oxa-2-azaspiro[3.5]non-2-yl(2-{[2-(pyrazin-2-yl)...)
Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1
Show InChI InChI=1S/C19H24N6O2/c1-18(2,15-11-20-5-6-21-15)24-17-22-9-14(10-23-17)16(26)25-12-19(13-25)3-7-27-8-4-19/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,23,24)
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n/an/a 0.110n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480956
PNG
(US10906888, Example 173)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CCC2)c2cncnc2)nc1
Show InChI InChI=1S/C21H26N6O2/c28-18(27-7-4-20(14-27)5-8-29-9-6-20)16-10-24-19(25-11-16)26-21(2-1-3-21)17-12-22-15-23-13-17/h10-13,15H,1-9,14H2,(H,24,25,26)
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n/an/a 0.120n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357865
PNG
(CHEMBL1916125)
Show SMILES COc1cc(OC)c2nc(C)c3c(C)nc(-c4cccnc4C)n3c2c1
Show InChI InChI=1S/C20H20N4O2/c1-11-15(7-6-8-21-11)20-23-13(3)19-12(2)22-18-16(24(19)20)9-14(25-4)10-17(18)26-5/h6-10H,1-5H3
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n/an/a 0.140n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK [342-635]


(Homo sapiens (Human))		BDBM375967
PNG
(US10947243, Example 45 | US9914735, Example 45)
Show SMILES C[C@@H](Oc1cc(cc2nn(C)cc12)-c1cnn(c1)C1CCNCC1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1S/C22H28N6O2/c1-14(16-9-22(29)24-10-16)30-21-8-15(7-20-19(21)13-27(2)26-20)17-11-25-28(12-17)18-3-5-23-6-4-18/h7-8,11-14,16,18,23H,3-6,9-10H2,1-2H3,(H,24,29)/t14-,16-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human GSK3beta (expressed and prified from SF21 cells) is obtained from the University Dundee/Scotland (Dr. James Hastie—Dept. of Biochemistry) in 50...

US Patent US10947243 (2021)


BindingDB Entry DOI: 10.7270/Q2ZP4964
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM140390
PNG
(US10947243, Example 115 | US8912173, 115 | US99147...)
Show SMILES CC(C)n1cc(cn1)-c1cc(O[C@H](C)[C@H]2CNC(=O)C2)c2cccnc2c1 |r|
Show InChI InChI=1S/C21H24N4O2/c1-13(2)25-12-17(11-24-25)15-7-19-18(5-4-6-22-19)20(8-15)27-14(3)16-9-21(26)23-10-16/h4-8,11-14,16H,9-10H2,1-3H3,(H,23,26)/t14-,16-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Namur



Assay Description
Human GSK3beta (expressed and prified from SF21 cells) is obtained from the University Dundee/Scotland (Dr. James Hastie—Dept. of Biochemistry) ...

J Med Chem 51: 3077-80 (2008)


BindingDB Entry DOI: 10.7270/Q21G0PJ6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM375967
PNG
(US10947243, Example 45 | US9914735, Example 45)
Show SMILES C[C@@H](Oc1cc(cc2nn(C)cc12)-c1cnn(c1)C1CCNCC1)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1S/C22H28N6O2/c1-14(16-9-22(29)24-10-16)30-21-8-15(7-20-19(21)13-27(2)26-20)17-11-25-28(12-17)18-3-5-23-6-4-18/h7-8,11-14,16,18,23H,3-6,9-10H2,1-2H3,(H,24,29)/t14-,16-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Namur



Assay Description
Human GSK3beta (expressed and prified from SF21 cells) is obtained from the University Dundee/Scotland (Dr. James Hastie—Dept. of Biochemistry) ...

J Med Chem 51: 3077-80 (2008)


BindingDB Entry DOI: 10.7270/Q21G0PJ6
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357864
PNG
(CHEMBL1916124)
Show SMILES COc1cc(OC)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
Show InChI InChI=1S/C20H20N4O2/c1-11-10-21-7-6-15(11)20-23-13(3)19-12(2)22-18-16(24(19)20)8-14(25-4)9-17(18)26-5/h6-10H,1-5H3
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM140389
PNG
(US10947243, Example 114 | US8912173, 114 | US99147...)
Show SMILES CCCn1cc(cn1)-c1cc(O[C@H](C)[C@H]2CNC(=O)C2)c2cccnc2c1 |r|
Show InChI InChI=1S/C21H24N4O2/c1-3-7-25-13-17(12-24-25)15-8-19-18(5-4-6-22-19)20(9-15)27-14(2)16-10-21(26)23-11-16/h4-6,8-9,12-14,16H,3,7,10-11H2,1-2H3,(H,23,26)/t14-,16-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Namur



Assay Description
Human GSK3beta (expressed and prified from SF21 cells) is obtained from the University Dundee/Scotland (Dr. James Hastie—Dept. of Biochemistry) ...

J Med Chem 51: 3077-80 (2008)


BindingDB Entry DOI: 10.7270/Q21G0PJ6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK [342-635]


(Homo sapiens (Human))		BDBM140390
PNG
(US10947243, Example 115 | US8912173, 115 | US99147...)
Show SMILES CC(C)n1cc(cn1)-c1cc(O[C@H](C)[C@H]2CNC(=O)C2)c2cccnc2c1 |r|
Show InChI InChI=1S/C21H24N4O2/c1-13(2)25-12-17(11-24-25)15-7-19-18(5-4-6-22-19)20(8-15)27-14(3)16-9-21(26)23-10-16/h4-8,11-14,16H,9-10H2,1-3H3,(H,23,26)/t14-,16-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human GSK3beta (expressed and prified from SF21 cells) is obtained from the University Dundee/Scotland (Dr. James Hastie—Dept. of Biochemistry) in 50...

US Patent US10947243 (2021)


BindingDB Entry DOI: 10.7270/Q2ZP4964
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK [342-635]


(Homo sapiens (Human))		BDBM140389
PNG
(US10947243, Example 114 | US8912173, 114 | US99147...)
Show SMILES CCCn1cc(cn1)-c1cc(O[C@H](C)[C@H]2CNC(=O)C2)c2cccnc2c1 |r|
Show InChI InChI=1S/C21H24N4O2/c1-3-7-25-13-17(12-24-25)15-8-19-18(5-4-6-22-19)20(9-15)27-14(2)16-10-21(26)23-11-16/h4-6,8-9,12-14,16H,3,7,10-11H2,1-2H3,(H,23,26)/t14-,16-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human GSK3beta (expressed and prified from SF21 cells) is obtained from the University Dundee/Scotland (Dr. James Hastie—Dept. of Biochemistry) in 50...

US Patent US10947243 (2021)


BindingDB Entry DOI: 10.7270/Q2ZP4964
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))		BDBM50552696
PNG
(CHEMBL4778959)
Show SMILES CN1CCC(CC1)c1noc(n1)-c1cnc(Nc2ccc3C(=O)OC(C)(C)c3c2)nc1N[C@H](CO)c1ccccc1 |r|
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n/an/a 0.220n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFAR...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00660
BindingDB Entry DOI: 10.7270/Q2DN48N7
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480931
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[(1S)-1-(pyrazin-...)
Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase kinase 1


(Homo sapiens (Human))		BDBM50552697
PNG
(CHEMBL4780798)
Show SMILES CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(no4)C45CCN(CC4)CC5)c(N[C@H](CO)c4ccccc4)n3)cc12 |r|
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n/an/a 0.280n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFAR...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00660
BindingDB Entry DOI: 10.7270/Q2DN48N7
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480971
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[1-(pyrimidin-5-y...)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(CC2)c2cncnc2)nc1
Show InChI InChI=1S/C20H24N6O2/c27-17(26-6-3-19(13-26)4-7-28-8-5-19)15-9-23-18(24-10-15)25-20(1-2-20)16-11-21-14-22-12-16/h9-12,14H,1-8,13H2,(H,23,24,25)
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n/an/a 0.280n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50390812
PNG
(CHEMBL2069321)
Show SMILES COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4Cl)n3c2c1
Show InChI InChI=1S/C18H15ClN4O2/c1-10-17-22-21-16-14(8-11(24-2)9-15(16)25-3)23(17)18(20-10)12-6-4-5-7-13(12)19/h4-9H,1-3H3
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n/an/a 0.280n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis

Bioorg Med Chem Lett 22: 5876-84 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.076
BindingDB Entry DOI: 10.7270/Q2FB5413
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357857
PNG
(CHEMBL1916117)
Show SMILES COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccccc3C)n21
Show InChI InChI=1S/C20H18FN3O/c1-11-7-5-6-8-15(11)20-23-13(3)19-12(2)22-18-16(24(19)20)9-14(21)10-17(18)25-4/h5-10H,1-4H3
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n/an/a 0.350n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480918
PNG
(US10906888, Example 132)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(COC2)c2cnccn2)nc1
Show InChI InChI=1S/C20H24N6O3/c27-17(26-6-1-19(12-26)2-7-28-8-3-19)15-9-23-18(24-10-15)25-20(13-29-14-20)16-11-21-4-5-22-16/h4-5,9-11H,1-3,6-8,12-14H2,(H,23,24,25)
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n/an/a 0.350n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Mus musculus)		BDBM480917
PNG
(7-oxa-2-azaspiro[3.5]non-2-yl(2-{[2-(pyrazin-2-yl)...)
Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1
Show InChI InChI=1S/C19H24N6O2/c1-18(2,15-11-20-5-6-21-15)24-17-22-9-14(10-23-17)16(26)25-12-19(13-25)3-7-27-8-4-19/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,23,24)
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n/an/a 0.410n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse vanin-1

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480919
PNG
(US10906888, Example 133)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NC2(COC2)c2cncnc2)nc1
Show InChI InChI=1S/C20H24N6O3/c27-17(26-4-1-19(11-26)2-5-28-6-3-19)15-7-23-18(24-8-15)25-20(12-29-13-20)16-9-21-14-22-10-16/h7-10,14H,1-6,11-13H2,(H,23,24,25)
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n/an/a 0.430n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 3


(Homo sapiens (Human))		BDBM50552697
PNG
(CHEMBL4780798)
Show SMILES CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(no4)C45CCN(CC4)CC5)c(N[C@H](CO)c4ccccc4)n3)cc12 |r|
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n/an/a 0.460n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GLK (unknown origin)

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00660
BindingDB Entry DOI: 10.7270/Q2DN48N7
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357863
PNG
(CHEMBL1916123)
Show SMILES COc1cc(OC)c2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
Show InChI InChI=1S/C20H20N4O2/c1-11-6-7-21-10-15(11)20-23-13(3)19-12(2)22-18-16(24(19)20)8-14(25-4)9-17(18)26-5/h6-10H,1-5H3
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357854
PNG
(CHEMBL1916114)
Show SMILES COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n21
Show InChI InChI=1S/C19H17FN4O/c1-10-14(6-5-7-21-10)19-23-12(3)18-11(2)22-17-15(24(18)19)8-13(20)9-16(17)25-4/h5-9H,1-4H3
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n/an/a 0.550n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
Pantetheinase


(Mus musculus)		BDBM480931
PNG
(8-oxa-2-azaspiro[4.5]dec-2-yl(2-{[(1S)-1-(pyrazin-...)
Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse vanin-1

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480933
PNG
(US10906888, Example 147)
Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1 |r|
Show InChI InChI=1S/C18H22N6O2/c1-13(15-10-19-4-5-20-15)23-17-21-8-14(9-22-17)16(25)24-11-18(12-24)2-6-26-7-3-18/h4-5,8-10,13H,2-3,6-7,11-12H2,1H3,(H,21,22,23)/t13-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480934
PNG
(US10906888, Example 149)
Show SMILES C[C@H](Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cncnc1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-14(15-8-20-13-21-9-15)24-18-22-10-16(11-23-18)17(26)25-5-2-19(12-25)3-6-27-7-4-19/h8-11,13-14H,2-7,12H2,1H3,(H,22,23,24)/t14-/m0/s1
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n/an/a 0.680n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357803
PNG
(CHEMBL1916113)
Show SMILES COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n21
Show InChI InChI=1S/C19H17FN4O/c1-10-9-21-6-5-14(10)19-23-12(3)18-11(2)22-17-15(24(18)19)7-13(20)8-16(17)25-4/h5-9H,1-4H3
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357872
PNG
(CHEMBL1916132)
Show SMILES Cc1nc(-c2ccncc2C)n2c1c(C)nc1c(Cl)cc(cc21)C(F)(F)F
Show InChI InChI=1S/C19H14ClF3N4/c1-9-8-24-5-4-13(9)18-26-11(3)17-10(2)25-16-14(20)6-12(19(21,22)23)7-15(16)27(17)18/h4-8H,1-3H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50509622
PNG
(CHEMBL4455462)
Show SMILES Cc1cccc(n1)-c1ncn(CC(F)F)c1-c1ccc2ncc(C(N)=O)n2c1
Show InChI InChI=1S/C19H16F2N6O/c1-11-3-2-4-13(25-11)17-18(26(10-24-17)9-15(20)21)12-5-6-16-23-7-14(19(22)28)27(16)8-12/h2-8,10,15H,9H2,1H3,(H2,22,28)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis

ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
BindingDB Entry DOI: 10.7270/Q2MP56K3
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357871
PNG
(CHEMBL1916131)
Show SMILES COc1cc(Cl)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
Show InChI InChI=1S/C19H17ClN4O/c1-10-9-21-6-5-14(10)19-23-12(3)18-11(2)22-17-15(20)7-13(25-4)8-16(17)24(18)19/h5-9H,1-4H3
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50357856
PNG
(CHEMBL1916116)
Show SMILES COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3c(C)nn(C)c3C)n21 |(13.56,-14.42,;12.23,-15.2,;12.23,-16.74,;10.9,-17.51,;10.9,-19.05,;9.57,-19.82,;12.23,-19.82,;13.56,-19.05,;13.57,-17.5,;14.9,-16.73,;16.24,-17.5,;17.57,-16.74,;16.24,-19.05,;17.38,-20.09,;18.89,-19.78,;16.75,-21.5,;15.21,-21.33,;14.29,-22.56,;14.74,-24.04,;16.2,-24.54,;13.48,-24.92,;12.25,-23.99,;10.78,-24.44,;12.75,-22.54,;11.87,-21.28,;14.9,-19.82,)|
Show InChI InChI=1S/C19H20FN5O/c1-9-16(12(4)24(5)23-9)19-22-11(3)18-10(2)21-17-14(25(18)19)7-13(20)8-15(17)26-6/h7-8H,1-6H3
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n/an/a 0.850n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human PDE10A expressed in Escherichia coli using [3H]cAMP after 1 hr by scintillation proximity assay

J Med Chem 54: 7621-38 (2011)


Article DOI: 10.1021/jm2009138
BindingDB Entry DOI: 10.7270/Q2125T2B
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50390818
PNG
(CHEMBL2070655)
Show SMILES COc1cc(cc2c1nnc1c(C)nc(-c3ccccc3Cl)n21)N1CCOCC1
Show InChI InChI=1S/C21H20ClN5O2/c1-13-20-25-24-19-17(27(20)21(23-13)15-5-3-4-6-16(15)22)11-14(12-18(19)28-2)26-7-9-29-10-8-26/h3-6,11-12H,7-10H2,1-2H3
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n/an/a 0.850n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A-catalyzed cAMP hydrolysis

Bioorg Med Chem Lett 22: 5876-84 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.076
BindingDB Entry DOI: 10.7270/Q2FB5413
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))		BDBM480917
PNG
(7-oxa-2-azaspiro[3.5]non-2-yl(2-{[2-(pyrazin-2-yl)...)
Show SMILES CC(C)(Nc1ncc(cn1)C(=O)N1CC2(C1)CCOCC2)c1cnccn1
Show InChI InChI=1S/C19H24N6O2/c1-18(2,15-11-20-5-6-21-15)24-17-22-9-14(10-23-17)16(26)25-12-19(13-25)3-7-27-8-4-19/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3,(H,22,23,24)
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n/an/a 0.880n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human plasma vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate ad...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50509619
PNG
(CHEMBL4440988)
Show SMILES NC(=O)c1cnc2ccc(nn12)-c1c(ncn1CC(F)F)-c1ccc(F)cc1
Show InChI InChI=1S/C18H13F3N6O/c19-11-3-1-10(2-4-11)16-17(26(9-24-16)8-14(20)21)12-5-6-15-23-7-13(18(22)28)27(15)25-12/h1-7,9,14H,8H2,(H2,22,28)
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Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis

ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
BindingDB Entry DOI: 10.7270/Q2MP56K3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM375960
PNG
(US10947243, Example 35 | US9914735, Example 35)
Show SMILES C[C@@H](Oc1cc(cc2nn(C)cc12)-c1csc(n1)C(F)F)[C@H]1CNC(=O)C1 |r|
Show InChI InChI=1S/C18H18F2N4O2S/c1-9(11-5-16(25)21-6-11)26-15-4-10(3-13-12(15)7-24(2)23-13)14-8-27-18(22-14)17(19)20/h3-4,7-9,11,17H,5-6H2,1-2H3,(H,21,25)/t9-,11-/m1/s1
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University of Namur



Assay Description
Human GSK3beta (expressed and prified from SF21 cells) is obtained from the University Dundee/Scotland (Dr. James Hastie—Dept. of Biochemistry) ...

J Med Chem 51: 3077-80 (2008)


BindingDB Entry DOI: 10.7270/Q21G0PJ6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM375942
PNG
(US10947243, Example 8 | US9914735, Example 8)
Show SMILES COc1cc(ccc1O)-c1cc2nn(C)cc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1S/C20H22N4O4/c1-11(13-7-19(26)21-9-13)28-20-14-10-24(2)23-16(14)8-15(22-20)12-4-5-17(25)18(6-12)27-3/h4-6,8,10-11,13,25H,7,9H2,1-3H3,(H,21,26)/t11-,13-/m1/s1
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University of Namur



Assay Description
Human GSK3beta (expressed and prified from SF21 cells) is obtained from the University Dundee/Scotland (Dr. James Hastie—Dept. of Biochemistry) ...

J Med Chem 51: 3077-80 (2008)


BindingDB Entry DOI: 10.7270/Q21G0PJ6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM319582
PNG
(US10174007, Example 1 | US10787438, Example 1 | US...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
Show InChI InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1
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TBA

Assay Description
Inhibition of 1 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00944
BindingDB Entry DOI: 10.7270/Q2QC074M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK [342-635]


(Homo sapiens (Human))		BDBM375942
PNG
(US10947243, Example 8 | US9914735, Example 8)
Show SMILES COc1cc(ccc1O)-c1cc2nn(C)cc2c(O[C@H](C)[C@H]2CNC(=O)C2)n1 |r|
Show InChI InChI=1S/C20H22N4O4/c1-11(13-7-19(26)21-9-13)28-20-14-10-24(2)23-16(14)8-15(22-20)12-4-5-17(25)18(6-12)27-3/h4-6,8,10-11,13,25H,7,9H2,1-3H3,(H,21,26)/t11-,13-/m1/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human GSK3beta (expressed and prified from SF21 cells) is obtained from the University Dundee/Scotland (Dr. James Hastie—Dept. of Biochemistry) in 50...

US Patent US10947243 (2021)


BindingDB Entry DOI: 10.7270/Q2ZP4964
More data for this
Ligand-Target Pair
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