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7 similar compounds to monomer 130638

Compile data set for download or QSAR
Wt: 324.4
BDBM50349724
Wt: 395.5
BDBM50349734
Wt: 352.4
BDBM130549
Wt: 379.5
BDBM130551
Wt: 379.5
BDBM130557
Wt: 401.5
BDBM130564
Wt: 367.5
BDBM130656

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50349724,50349734,130549,130551,130557,130564,130656   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ketohexokinase


(Homo sapiens (Human))
BDBM50349724
PNG
(CHEMBL1809151 | US8822447, 1 | US9771375, Example ...)
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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US Patent
n/an/a 560n/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))
BDBM130656
PNG
(US8822447, 165 | US9771375, Example 165)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NCCN3CCNCC3)ccc12
Show InChI InChI=1S/C20H25N5S/c1-26-20-18-8-7-16(22-11-14-24-12-9-21-10-13-24)15-19(18)25(23-20)17-5-3-2-4-6-17/h2-8,15,21-22H,9-14H2,1H3
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US Patent
n/an/a 890n/an/an/an/an/an/a



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 US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130551
PNG
(US8822447, 15 | US9771375, Example 15)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CC(C1)N1CCNCC1
Show InChI InChI=1S/C21H25N5S/c1-27-21-19-8-7-17(25-14-18(15-25)24-11-9-22-10-12-24)13-20(19)26(23-21)16-5-3-2-4-6-16/h2-8,13,18,22H,9-12,14-15H2,1H3
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n/an/a 560n/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))
BDBM130564
PNG
(US8822447, 29 | US9771375, Example 29)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C23H23N5S/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/h2-12,17H,13-16H2,1H3
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n/an/a 300n/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))
BDBM50349734
PNG
(CHEMBL1809161 | US8822447, 132 | US9771375, Exampl...)
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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US Patent
n/an/a 380n/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))
BDBM130656
PNG
(US8822447, 165 | US9771375, Example 165)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NCCN3CCNCC3)ccc12
Show InChI InChI=1S/C20H25N5S/c1-26-20-18-8-7-16(22-11-14-24-12-9-21-10-13-24)15-19(18)25(23-20)17-5-3-2-4-6-17/h2-8,15,21-22H,9-14H2,1H3
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US Patent
n/an/a 890n/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))
BDBM130557
PNG
(US8822447, 21 | US9771375, Example 21)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CNC1
Show InChI InChI=1S/C21H25N5S/c1-27-21-19-8-7-17(24-9-11-25(12-10-24)18-14-22-15-18)13-20(19)26(23-21)16-5-3-2-4-6-16/h2-8,13,18,22H,9-12,14-15H2,1H3
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n/an/a 2.82E+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))
BDBM50349724
PNG
(CHEMBL1809151 | US8822447, 1 | US9771375, Example ...)
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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Article
PubMed
n/an/a 560n/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))
BDBM50349734
PNG
(CHEMBL1809161 | US8822447, 132 | US9771375, Exampl...)
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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PubMed
n/an/a 380n/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))
BDBM50349724
PNG
(CHEMBL1809151 | US8822447, 1 | US9771375, Example ...)
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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US Patent
n/an/a 560n/an/an/an/an/an/a



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 US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130549
PNG
(US8822447, 13 | US9771375, Example 13)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCCN3)ccc12
Show InChI InChI=1/C19H20N4OS/c1-25-19-15-10-9-13(21-18(24)16-8-5-11-20-16)12-17(15)23(22-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,20H,5,8,11H2,1H3,(H,21,24)
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US Patent
n/an/a 260n/an/an/an/an/an/a



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 US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130551
PNG
(US8822447, 15 | US9771375, Example 15)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CC(C1)N1CCNCC1
Show InChI InChI=1S/C21H25N5S/c1-27-21-19-8-7-17(25-14-18(15-25)24-11-9-22-10-12-24)13-20(19)26(23-21)16-5-3-2-4-6-16/h2-8,13,18,22H,9-12,14-15H2,1H3
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US Patent
n/an/a 560n/an/an/an/an/an/a



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 US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130557
PNG
(US8822447, 21 | US9771375, Example 21)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CNC1
Show InChI InChI=1S/C21H25N5S/c1-27-21-19-8-7-17(24-9-11-25(12-10-24)18-14-22-15-18)13-20(19)26(23-21)16-5-3-2-4-6-16/h2-8,13,18,22H,9-12,14-15H2,1H3
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n/an/a 2.82E+3n/an/an/an/an/an/a



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 US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130564
PNG
(US8822447, 29 | US9771375, Example 29)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C23H23N5S/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/h2-12,17H,13-16H2,1H3
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US Patent
n/an/a 300n/an/an/an/an/an/a



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 US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349734
PNG
(CHEMBL1809161 | US8822447, 132 | US9771375, Exampl...)
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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n/an/a 380n/an/an/an/an/an/a



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 US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130549
PNG
(US8822447, 13 | US9771375, Example 13)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCCN3)ccc12
Show InChI InChI=1/C19H20N4OS/c1-25-19-15-10-9-13(21-18(24)16-8-5-11-20-16)12-17(15)23(22-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,20H,5,8,11H2,1H3,(H,21,24)
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n/an/a 260n/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