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12 similar compounds to monomer 130626

Compile data set for download or QSAR
Wt: 336.4
BDBM50349727
Wt: 407.5
BDBM50349735
Wt: 381.4
BDBM130545
Wt: 338.4
BDBM130548
Wt: 379.5
BDBM130551
Wt: 393.5
BDBM130555
Wt: 407.5
BDBM130556
Wt: 425.5
BDBM130640
Wt: 393.5
BDBM130558
Wt: 366.5
BDBM130657
Wt: 380.5
BDBM130625
Wt: 352.4
BDBM130629

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 26 hits for monomerid = 50349727,50349735,130545,130548,130551,130555,130556,130640,130558,130657,130625,130629   
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))
BDBM130545
PNG
(US8822447, 7 | US9771375, Example 7)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNCC3)ccc12
Show InChI InChI=1S/C20H23N5OS/c1-27-19-17-8-7-15(23-20(26)22-14-9-11-21-12-10-14)13-18(17)25(24-19)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H2,22,23,26)
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n/an/a 700n/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))
BDBM130657
PNG
(US8822447, 166 | US9771375, Example 166)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NCCC3CCNCC3)ccc12
Show InChI InChI=1S/C21H26N4S/c1-26-21-19-8-7-17(23-14-11-16-9-12-22-13-10-16)15-20(19)25(24-21)18-5-3-2-4-6-18/h2-8,15-16,22-23H,9-14H2,1H3
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n/an/a 600n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130548
PNG
(US8822447, 11 | US9771375, Example 11)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCCNCC1
Show InChI InChI=1S/C19H22N4S/c1-24-19-17-9-8-16(22-12-5-10-20-11-13-22)14-18(17)23(21-19)15-6-3-2-4-7-15/h2-4,6-9,14,20H,5,10-13H2,1H3
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n/an/a 540n/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))
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))
BDBM130555
PNG
(US8822447, 19 | US9771375, Example 19)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(C1)N1CCNCC1
Show InChI InChI=1S/C22H27N5S/c1-28-22-20-8-7-18(15-21(20)27(24-22)17-5-3-2-4-6-17)26-12-9-19(16-26)25-13-10-23-11-14-25/h2-8,15,19,23H,9-14,16H2,1H3
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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))
BDBM50349735
PNG
(CHEMBL1809162 | US8822447, 23 | US9771375, Example...)
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 680n/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))
BDBM130625
PNG
(US8822447, 108 | US9771375, Example 108)
Show SMILES CCN(CC1CCNCC1)c1ccc2c(SC)nn(-c3ccccc3)c2c1
Show InChI InChI=1S/C22H28N4S/c1-3-25(16-17-11-13-23-14-12-17)19-9-10-20-21(15-19)26(24-22(20)27-2)18-7-5-4-6-8-18/h4-10,15,17,23H,3,11-14,16H2,1-2H3
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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))
BDBM130629
PNG
(US8822447, 112 | US9771375, Example 112)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NCC3CCNCC3)ccc12
Show InChI InChI=1S/C20H24N4S/c1-25-20-18-8-7-16(22-14-15-9-11-21-12-10-15)13-19(18)24(23-20)17-5-3-2-4-6-17/h2-8,13,15,21-22H,9-12,14H2,1H3
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n/an/a 420n/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))
BDBM130640
PNG
(US8822447, 135 | US9771375, Example 135)
Show SMILES CSc1nn(-c2ccc(F)cc2)c2cc(ccc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C23H28FN5S/c1-30-23-21-7-6-20(16-22(21)29(26-23)19-4-2-17(24)3-5-19)28-14-12-27(13-15-28)18-8-10-25-11-9-18/h2-7,16,18,25H,8-15H2,1H3
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n/an/a 1.65E+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))
BDBM130657
PNG
(US8822447, 166 | US9771375, Example 166)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NCCC3CCNCC3)ccc12
Show InChI InChI=1S/C21H26N4S/c1-26-21-19-8-7-17(23-14-11-16-9-12-22-13-10-16)15-20(19)25(24-21)18-5-3-2-4-6-18/h2-8,15-16,22-23H,9-14H2,1H3
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n/an/a 600n/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))
BDBM130556
PNG
(US8822447, 20 | US9771375, Example 20)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(CC1)N1CCNCC1
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)26-13-9-18(10-14-26)27-15-11-24-12-16-27/h2-8,17-18,24H,9-16H2,1H3
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n/an/a 670n/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))
BDBM130558
PNG
(US8822447, 22 | US9771375, Example 22)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CCNC1
Show InChI InChI=1S/C22H27N5S/c1-28-22-20-8-7-18(15-21(20)27(24-22)17-5-3-2-4-6-17)25-11-13-26(14-12-25)19-9-10-23-16-19/h2-8,15,19,23H,9-14,16H2,1H3
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n/an/a 4.45E+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))
BDBM50349727
PNG
(CHEMBL1809154 | US8822447, 10 | US9771375, Example...)
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))
BDBM50349735
PNG
(CHEMBL1809162 | US8822447, 23 | US9771375, Example...)
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))
BDBM130545
PNG
(US8822447, 7 | US9771375, Example 7)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNCC3)ccc12
Show InChI InChI=1S/C20H23N5OS/c1-27-19-17-8-7-15(23-20(26)22-14-9-11-21-12-10-14)13-18(17)25(24-19)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H2,22,23,26)
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n/an/a 700n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349727
PNG
(CHEMBL1809154 | US8822447, 10 | US9771375, Example...)
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



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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130548
PNG
(US8822447, 11 | US9771375, Example 11)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCCNCC1
Show InChI InChI=1S/C19H22N4S/c1-24-19-17-9-8-16(22-12-5-10-20-11-13-22)14-18(17)23(21-19)15-6-3-2-4-7-15/h2-4,6-9,14,20H,5,10-13H2,1H3
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n/an/a 540n/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)

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/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130555
PNG
(US8822447, 19 | US9771375, Example 19)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(C1)N1CCNCC1
Show InChI InChI=1S/C22H27N5S/c1-28-22-20-8-7-18(15-21(20)27(24-22)17-5-3-2-4-6-17)26-12-9-19(16-26)25-13-10-23-11-14-25/h2-8,15,19,23H,9-14,16H2,1H3
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130556
PNG
(US8822447, 20 | US9771375, Example 20)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(CC1)N1CCNCC1
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)26-13-9-18(10-14-26)27-15-11-24-12-16-27/h2-8,17-18,24H,9-16H2,1H3
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n/an/a 670n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130558
PNG
(US8822447, 22 | US9771375, Example 22)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CCNC1
Show InChI InChI=1S/C22H27N5S/c1-28-22-20-8-7-18(15-21(20)27(24-22)17-5-3-2-4-6-17)25-11-13-26(14-12-25)19-9-10-23-16-19/h2-8,15,19,23H,9-14,16H2,1H3
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n/an/a 4.45E+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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349735
PNG
(CHEMBL1809162 | US8822447, 23 | US9771375, Example...)
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 680n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130625
PNG
(US8822447, 108 | US9771375, Example 108)
Show SMILES CCN(CC1CCNCC1)c1ccc2c(SC)nn(-c3ccccc3)c2c1
Show InChI InChI=1S/C22H28N4S/c1-3-25(16-17-11-13-23-14-12-17)19-9-10-20-21(15-19)26(24-22(20)27-2)18-7-5-4-6-8-18/h4-10,15,17,23H,3,11-14,16H2,1-2H3
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130629
PNG
(US8822447, 112 | US9771375, Example 112)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NCC3CCNCC3)ccc12
Show InChI InChI=1S/C20H24N4S/c1-25-20-18-8-7-16(22-14-15-9-11-21-12-10-15)13-19(18)24(23-20)17-5-3-2-4-6-17/h2-8,13,15,21-22H,9-12,14H2,1H3
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n/an/a 420n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130640
PNG
(US8822447, 135 | US9771375, Example 135)
Show SMILES CSc1nn(-c2ccc(F)cc2)c2cc(ccc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C23H28FN5S/c1-30-23-21-7-6-20(16-22(21)29(26-23)19-4-2-17(24)3-5-19)28-14-12-27(13-15-28)18-8-10-25-11-9-18/h2-7,16,18,25H,8-15H2,1H3
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n/an/a 1.65E+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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349727
PNG
(CHEMBL1809154 | US8822447, 10 | US9771375, Example...)
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/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