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PubMed code 21767952

Compile data set for download or QSAR
Found 42 hits of Enzyme Inhibition Constant Data   
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
Ketohexokinase


(Homo sapiens (Human))
BDBM50349741
PNG
(CHEMBL1809168 | US8822447, 139)
Show SMILES CSc1nn(-c2ccc(F)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H18FN3S/c1-24-19-17-7-2-14(13-8-10-21-11-9-13)12-18(17)23(22-19)16-5-3-15(20)4-6-16/h2-8,12,21H,9-11H2,1H3
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n/an/a 23n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM8366
PNG
(CHEMBL1809169 | US8822448, 147)
Show SMILES CSc1nn(-c2cccc(C)c2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-4-3-5-17(12-14)23-19-13-16(15-8-10-21-11-9-15)6-7-18(19)20(22-23)24-2/h3-8,12-13,21H,9-11H2,1-2H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM8526
PNG
(CHEMBL1809170 | US8822447, 107 | US8822448, 184)
Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM8368
PNG
(CHEMBL1809167 | US8822447, 106 | US8822448, 179)
Show SMILES CSc1nn(-c2cccc(F)c2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H18FN3S/c1-24-19-17-6-5-14(13-7-9-21-10-8-13)11-18(17)23(22-19)16-4-2-3-15(20)12-16/h2-7,11-12,21H,8-10H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349725
PNG
(CHEMBL1809152)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H19N3S/c1-23-19-17-8-7-15(14-9-11-20-12-10-14)13-18(17)22(21-19)16-5-3-2-4-6-16/h2-9,13,20H,10-12H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349744
PNG
(CHEMBL1809171 | US8822447, 140)
Show SMILES COc1ccc(cc1)-n1nc(SC)c2ccc(cc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3OS/c1-24-17-6-4-16(5-7-17)23-19-13-15(14-9-11-21-12-10-14)3-8-18(19)20(22-23)25-2/h3-9,13,21H,10-12H2,1-2H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349746
PNG
(CHEMBL1809173 | US8822447, 116)
Show SMILES CSc1nn(-c2ccc(N)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H20N4S/c1-24-19-17-7-2-14(13-8-10-21-11-9-13)12-18(17)23(22-19)16-5-3-15(20)4-6-16/h2-8,12,21H,9-11,20H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349732
PNG
(CHEMBL1809159 | US8822447, 2)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CNC3)ccc12
Show InChI InChI=1S/C18H18N4OS/c1-24-18-15-8-7-13(20-17(23)12-10-19-11-12)9-16(15)22(21-18)14-5-3-2-4-6-14/h2-9,12,19H,10-11H2,1H3,(H,20,23)
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349739
PNG
(CHEMBL1809166)
Show SMILES CSc1nn(-c2ccccc2)c2c(OCC3CCNCC3)cccc12
Show InChI InChI=1S/C20H23N3OS/c1-25-20-17-8-5-9-18(24-14-15-10-12-21-13-11-15)19(17)23(22-20)16-6-3-2-4-7-16/h2-9,15,21H,10-14H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349730
PNG
(CHEMBL1809157 | US8822447, 12)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCCNC3)ccc12
Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-10-9-15(22-19(25)14-6-5-11-21-13-14)12-18(17)24(23-20)16-7-3-2-4-8-16/h2-4,7-10,12,14,21H,5-6,11,13H2,1H3,(H,22,25)
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349723
PNG
(CHEMBL1809150)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)C1CCNCC1
Show InChI InChI=1S/C19H21N3S/c1-23-19-17-8-7-15(14-9-11-20-12-10-14)13-18(17)22(21-19)16-5-3-2-4-6-16/h2-8,13-14,20H,9-12H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50330259
PNG
(CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50349734
PNG
(CHEMBL1809161 | US8822447, 132)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)CCN3CCNCC3)ccc12
Show InChI InChI=1S/C21H25N5OS/c1-28-21-18-8-7-16(23-20(27)9-12-25-13-10-22-11-14-25)15-19(18)26(24-21)17-5-3-2-4-6-17/h2-8,15,22H,9-14H2,1H3,(H,23,27)
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349729
PNG
(CHEMBL1809156)
Show SMILES CSc1nn(-c2ccccc2)c2cc(OCC3CCNCC3)ccc12
Show InChI InChI=1S/C20H23N3OS/c1-25-20-18-8-7-17(24-14-15-9-11-21-12-10-15)13-19(18)23(22-20)16-5-3-2-4-6-16/h2-8,13,15,21H,9-12,14H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349745
PNG
(CHEMBL1809172 | US8822447, 124)
Show SMILES CSc1nn(-c2ccc(cc2)[N+]([O-])=O)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H18N4O2S/c1-26-19-17-7-2-14(13-8-10-20-11-9-13)12-18(17)22(21-19)15-3-5-16(6-4-15)23(24)25/h2-8,12,20H,9-11H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349724
PNG
(CHEMBL1809151 | US8822447, 1)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCNCC1
Show InChI InChI=1S/C18H20N4S/c1-23-18-16-8-7-15(21-11-9-19-10-12-21)13-17(16)22(20-18)14-5-3-2-4-6-14/h2-8,13,19H,9-12H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349751
PNG
(CHEMBL1809178 | US8822447, 46)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C24H31N5/c1-2-23-22-9-8-21(18-24(22)29(26-23)20-6-4-3-5-7-20)28-16-14-27(15-17-28)19-10-12-25-13-11-19/h3-9,18-19,25H,2,10-17H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349750
PNG
(CHEMBL1809177 | US8822447, 42)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCNCC1
Show InChI InChI=1S/C19H22N4/c1-2-18-17-9-8-16(22-12-10-20-11-13-22)14-19(17)23(21-18)15-6-4-3-5-7-15/h3-9,14,20H,2,10-13H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349755
PNG
(CHEMBL1809182 | US8822447, 50)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CC2CNCC2C1
Show InChI InChI=1S/C21H24N4/c1-2-20-19-9-8-18(24-13-15-11-22-12-16(15)14-24)10-21(19)25(23-20)17-6-4-3-5-7-17/h3-10,15-16,22H,2,11-14H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50349731
PNG
(CHEMBL1809158 | US8822447, 5)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNC3)ccc12
Show InChI InChI=1S/C19H20N4OS/c1-25-19-16-8-7-14(21-18(24)13-9-10-20-12-13)11-17(16)23(22-19)15-5-3-2-4-6-15/h2-8,11,13,20H,9-10,12H2,1H3,(H,21,24)
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349735
PNG
(CHEMBL1809162 | US8822447, 23)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C23H29N5S/c1-29-23-21-8-7-20(17-22(21)28(25-23)19-5-3-2-4-6-19)27-15-13-26(14-16-27)18-9-11-24-12-10-18/h2-8,17-18,24H,9-16H2,1H3
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n/an/a 670n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349759
PNG
(CHEMBL1809186 | US8822447, 40)
Show SMILES CCc1nn(-c2ccccc2)c2cc(NC(=O)c3cccc(c3)C(N)=N)ccc12
Show InChI InChI=1S/C23H21N5O/c1-2-20-19-12-11-17(14-21(19)28(27-20)18-9-4-3-5-10-18)26-23(29)16-8-6-7-15(13-16)22(24)25/h3-14H,2H2,1H3,(H3,24,25)(H,26,29)
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n/an/a 680n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349733
PNG
(CHEMBL1809160)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)CC3CCNCC3)ccc12
Show InChI InChI=1S/C21H24N4OS/c1-27-21-18-8-7-16(23-20(26)13-15-9-11-22-12-10-15)14-19(18)25(24-21)17-5-3-2-4-6-17/h2-8,14-15,22H,9-13H2,1H3,(H,23,26)
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n/an/a 680n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349727
PNG
(CHEMBL1809154 | US8822447, 10)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CC2CC1CN2
Show InChI InChI=1S/C19H20N4S/c1-24-19-17-8-7-15(22-12-13-9-16(22)11-20-13)10-18(17)23(21-19)14-5-3-2-4-6-14/h2-8,10,13,16,20H,9,11-12H2,1H3
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n/an/a 710n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349728
PNG
(CHEMBL1809155 | US8822447, 121)
Show SMILES CSc1nn(-c2ccccc2)c2cc(OC3CCNCC3)ccc12
Show InChI InChI=1S/C19H21N3OS/c1-24-19-17-8-7-16(23-15-9-11-20-12-10-15)13-18(17)22(21-19)14-5-3-2-4-6-14/h2-8,13,15,20H,9-12H2,1H3
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n/an/a 710n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349736
PNG
(CHEMBL1809163 | US8822447, 34)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C(=O)C1CCNCC1
Show InChI InChI=1S/C24H29N5OS/c1-31-23-21-8-7-20(17-22(21)29(26-23)19-5-3-2-4-6-19)27-13-15-28(16-14-27)24(30)18-9-11-25-12-10-18/h2-8,17-18,25H,9-16H2,1H3
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n/an/a 830n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349752
PNG
(CHEMBL1809179 | US8822447, 56)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCNC(C)C1
Show InChI InChI=1S/C20H24N4/c1-3-19-18-10-9-17(23-12-11-21-15(2)14-23)13-20(18)24(22-19)16-7-5-4-6-8-16/h4-10,13,15,21H,3,11-12,14H2,1-2H3
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n/an/a 860n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349756
PNG
(CHEMBL1809183 | US8822447, 45)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CCNC1
Show InChI InChI=1S/C23H29N5/c1-2-22-21-9-8-19(16-23(21)28(25-22)18-6-4-3-5-7-18)26-12-14-27(15-13-26)20-10-11-24-17-20/h3-9,16,20,24H,2,10-15,17H2,1H3
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n/an/a 920n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349760
PNG
(CHEMBL1809187 | US8822447, 38)
Show SMILES CCc1nn(-c2ccccc2)c2cc(NC(=O)c3ccc4nc[nH]c4c3)ccc12
Show InChI InChI=1S/C23H19N5O/c1-2-19-18-10-9-16(13-22(18)28(27-19)17-6-4-3-5-7-17)26-23(29)15-8-11-20-21(12-15)25-14-24-20/h3-14H,2H2,1H3,(H,24,25)(H,26,29)
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n/an/a 940n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349761
PNG
(CHEMBL1809188)
Show SMILES Cn1nc(-c2ccccc2)c2cc(ccc12)N1CCNCC1
Show InChI InChI=1S/C18H20N4/c1-21-17-8-7-15(22-11-9-19-10-12-22)13-16(17)18(20-21)14-5-3-2-4-6-14/h2-8,13,19H,9-12H2,1H3
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n/an/a 1.28E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349747
PNG
(CHEMBL1809174 | US8822447, 59)
Show SMILES Cc1nn(-c2ccccc2)c2cc(ccc12)N1CCNCC1
Show InChI InChI=1S/C18H20N4/c1-14-17-8-7-16(21-11-9-19-10-12-21)13-18(17)22(20-14)15-5-3-2-4-6-15/h2-8,13,19H,9-12H2,1H3
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n/an/a 1.28E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349749
PNG
(CHEMBL1809176 | US8822447, 76)
Show SMILES COc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C23H29N5O/c1-29-23-21-8-7-20(17-22(21)28(25-23)19-5-3-2-4-6-19)27-15-13-26(14-16-27)18-9-11-24-12-10-18/h2-8,17-18,24H,9-16H2,1H3
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n/an/a 1.38E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349738
PNG
(CHEMBL1809165)
Show SMILES CSc1nn(-c2ccccc2)c2c(OC3CCNCC3)cccc12
Show InChI InChI=1S/C19H21N3OS/c1-24-19-16-8-5-9-17(23-15-10-12-20-13-11-15)18(16)22(21-19)14-6-3-2-4-7-14/h2-9,15,20H,10-13H2,1H3
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n/an/a 1.68E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349748
PNG
(CHEMBL1809175)
Show SMILES Cc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(CC1)N1CCNCC1
Show InChI InChI=1S/C23H29N5/c1-18-22-8-7-21(17-23(22)28(25-18)20-5-3-2-4-6-20)26-13-9-19(10-14-26)27-15-11-24-12-16-27/h2-8,17,19,24H,9-16H2,1H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349757
PNG
(CHEMBL1809184 | US8822447, 47)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C24H25N5/c1-2-23-22-9-8-21(18-24(22)29(26-23)20-6-4-3-5-7-20)28-16-14-27(15-17-28)19-10-12-25-13-11-19/h3-13,18H,2,14-17H2,1H3
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n/an/a 3.52E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349753
PNG
(CHEMBL1809180 | US8822447, 54)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(C)CC1
Show InChI InChI=1S/C20H24N4/c1-3-19-18-10-9-17(23-13-11-22(2)12-14-23)15-20(18)24(21-19)16-7-5-4-6-8-16/h4-10,15H,3,11-14H2,1-2H3
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n/an/a 4.52E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349762
PNG
(CHEMBL1809189 | US8822447, 86)
Show SMILES Cc1nn(-c2ccccc2)c2nc([nH]c(=O)c12)C1CCNCC1
Show InChI InChI=1S/C17H19N5O/c1-11-14-16(22(21-11)13-5-3-2-4-6-13)19-15(20-17(14)23)12-7-9-18-10-8-12/h2-6,12,18H,7-10H2,1H3,(H,19,20,23)
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n/an/a 6.10E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349758
PNG
(CHEMBL1809185 | US8822447, 52)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C25H26N4/c1-2-24-23-13-10-20(18-25(23)29(27-24)22-6-4-3-5-7-22)19-8-11-21(12-9-19)28-16-14-26-15-17-28/h3-13,18,26H,2,14-17H2,1H3
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n/an/a 9.80E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349726
PNG
(CHEMBL1809153 | US8822447, 164)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)-c1ccncc1
Show InChI InChI=1S/C19H15N3S/c1-23-19-17-8-7-15(14-9-11-20-12-10-14)13-18(17)22(21-19)16-5-3-2-4-6-16/h2-13H,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349737
PNG
(CHEMBL1809164)
Show SMILES CSc1nn(-c2ccccc2)c2c(cccc12)C1=CCNCC1
Show InChI InChI=1S/C19H19N3S/c1-23-19-17-9-5-8-16(14-10-12-20-13-11-14)18(17)22(21-19)15-6-3-2-4-7-15/h2-10,20H,11-13H2,1H3
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n/an/a 1.15E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349754
PNG
(CHEMBL1809181 | US8822447, 55)
Show SMILES CCN1CCN(CC1)c1ccc2c(CC)nn(-c3ccccc3)c2c1
Show InChI InChI=1S/C21H26N4/c1-3-20-19-11-10-18(24-14-12-23(4-2)13-15-24)16-21(19)25(22-20)17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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Similars

Article
PubMed
n/an/a 1.15E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349763
PNG
(CHEMBL1809190)
Show SMILES CCc1nc(-c2ccccc2)n2cc(ccc12)N1CCNCC1
Show InChI InChI=1S/C19H22N4/c1-2-17-18-9-8-16(22-12-10-20-11-13-22)14-23(18)19(21-17)15-6-4-3-5-7-15/h3-9,14,20H,2,10-13H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%