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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 321.4
BDBM50349725
Wt: 317.4
BDBM50349726
Wt: 321.4
BDBM50349737
Wt: 292.3
BDBM50349747
Wt: 306.4
BDBM50349750
Wt: 320.4
BDBM50349752
Wt: 320.4
BDBM50349753
Wt: 292.3
BDBM50349761
Wt: 309.3
BDBM50349762
Wt: 306.4
BDBM50349763
Wt: 306.4
BDBM130590
Wt: 320.4
BDBM130591
Wt: 306.4
BDBM130593
Wt: 292.3
BDBM130594
Wt: 323.3
BDBM130611
Displayed 1 to 15 (of 231 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 21 hits in this display   
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))
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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n/an/a 80n/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))
BDBM130593
PNG
(US8822447, 71)
Show SMILES CC1CN(CCN1)c1ccc2c(C)nn(-c3ccccc3)c2c1
Show InChI InChI=1S/C19H22N4/c1-14-13-22(11-10-20-14)17-8-9-18-15(2)21-23(19(18)12-17)16-6-4-3-5-7-16/h3-9,12,14,20H,10-11,13H2,1-2H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
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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Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
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))
BDBM130594
PNG
(US8822447, 72)
Show SMILES Cc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(N)C1
Show InChI InChI=1S/C18H20N4/c1-13-17-8-7-16(21-10-9-14(19)12-21)11-18(17)22(20-13)15-5-3-2-4-6-15/h2-8,11,14H,9-10,12,19H2,1H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
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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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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Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
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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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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Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
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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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))
BDBM130590
PNG
(US8822447, 68)
Show SMILES CN1CCN(CC1)c1ccc2c(C)nn(-c3ccccc3)c2c1
Show InChI InChI=1S/C19H22N4/c1-15-18-9-8-17(22-12-10-21(2)11-13-22)14-19(18)23(20-15)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3
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n/an/a 1.57E+3n/an/an/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130611
PNG
(US8822447, 91)
Show SMILES CCc1nn(-c2ccccc2)c2nc([nH]c(=O)c12)C1CCNCC1
Show InChI InChI=1S/C18H21N5O/c1-2-14-15-17(23(22-14)13-6-4-3-5-7-13)20-16(21-18(15)24)12-8-10-19-11-9-12/h3-7,12,19H,2,8-11H2,1H3,(H,20,21,24)
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n/an/a 2.40E+3n/an/an/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
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/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
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/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
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))
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))
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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Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
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))
BDBM130591
PNG
(US8822447, 69)
Show SMILES CCN1CCN(CC1)c1ccc2c(C)nn(-c3ccccc3)c2c1
Show InChI InChI=1S/C20H24N4/c1-3-22-11-13-23(14-12-22)18-9-10-19-16(2)21-24(20(19)15-18)17-7-5-4-6-8-17/h4-10,15H,3,11-14H2,1-2H3
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n/an/a 1.42E+4n/an/an/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
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
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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