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10 similar compounds to monomer 50349734

Compile data set for download or QSAR
Wt: 366.4
BDBM50349730
Wt: 352.4
BDBM50349731
Wt: 338.4
BDBM50349732
Wt: 380.5
BDBM130543
Wt: 338.4
BDBM130548
Wt: 381.4
BDBM130638
Wt: 435.5
BDBM130552
Wt: 393.5
BDBM130555
Wt: 407.5
BDBM130556
Wt: 393.5
BDBM130558

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 23 hits for monomerid = 50349730,50349731,50349732,130543,130548,130638,130552,130555,130556,130558   
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))
BDBM50349732
PNG
(CHEMBL1809159 | US8822447, 2 | US9771375, Example ...)
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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US Patent
n/an/a 220n/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))
BDBM130638
PNG
(US8822447, 131 | US9771375, Example 131)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)CN3CCNCC3)ccc12
Show InChI InChI=1S/C20H23N5OS/c1-27-20-17-8-7-15(22-19(26)14-24-11-9-21-10-12-24)13-18(17)25(23-20)16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3,(H,22,26)
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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)


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


(Homo sapiens (Human))
BDBM50349731
PNG
(CHEMBL1809158 | US8822447, 5 | US9771375, Example ...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNC3)ccc12
Show InChI InChI=1/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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n/an/a 590n/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))
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))
BDBM50349730
PNG
(CHEMBL1809157 | US8822447, 12 | US9771375, Example...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCCNC3)ccc12
Show InChI InChI=1/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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n/an/a 310n/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))
BDBM130552
PNG
(US8822447, 16 | US9771375, Example 16)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C(=O)C1CCCNC1
Show InChI InChI=1/C24H29N5OS/c1-31-23-21-10-9-20(16-22(21)29(26-23)19-7-3-2-4-8-19)27-12-14-28(15-13-27)24(30)18-6-5-11-25-17-18/h2-4,7-10,16,18,25H,5-6,11-15,17H2,1H3
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n/an/a 2.89E+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))
BDBM130555
PNG
(US8822447, 19 | US9771375, Example 19)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(C1)N1CCNCC1
Show InChI InChI=1/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))
BDBM130638
PNG
(US8822447, 131 | US9771375, Example 131)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)CN3CCNCC3)ccc12
Show InChI InChI=1S/C20H23N5OS/c1-27-20-17-8-7-15(22-19(26)14-24-11-9-21-10-12-24)13-18(17)25(23-20)16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3,(H,22,26)
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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))
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=1/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))
BDBM50349730
PNG
(CHEMBL1809157 | US8822447, 12 | US9771375, Example...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCCNC3)ccc12
Show InChI InChI=1/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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n/an/a 310n/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))
BDBM50349731
PNG
(CHEMBL1809158 | US8822447, 5 | US9771375, Example ...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNC3)ccc12
Show InChI InChI=1/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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n/an/a 590n/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))
BDBM50349732
PNG
(CHEMBL1809159 | US8822447, 2 | US9771375, Example ...)
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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n/an/a 220n/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))
BDBM50349732
PNG
(CHEMBL1809159 | US8822447, 2 | US9771375, Example ...)
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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n/an/a 220n/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))
BDBM130543
PNG
(US8822447, 3 | US9771375, Example 3)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)CC3CCCCN3)ccc12
Show InChI InChI=1/C21H24N4OS/c1-27-21-18-11-10-16(23-20(26)14-15-7-5-6-12-22-15)13-19(18)25(24-21)17-8-3-2-4-9-17/h2-4,8-11,13,15,22H,5-7,12,14H2,1H3,(H,23,26)
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n/an/a 860n/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))
BDBM50349731
PNG
(CHEMBL1809158 | US8822447, 5 | US9771375, Example ...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNC3)ccc12
Show InChI InChI=1/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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n/an/a 590n/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))
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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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))
BDBM50349730
PNG
(CHEMBL1809157 | US8822447, 12 | US9771375, Example...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCCNC3)ccc12
Show InChI InChI=1/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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n/an/a 310n/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))
BDBM130552
PNG
(US8822447, 16 | US9771375, Example 16)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C(=O)C1CCCNC1
Show InChI InChI=1/C24H29N5OS/c1-31-23-21-10-9-20(16-22(21)29(26-23)19-7-3-2-4-8-19)27-12-14-28(15-13-27)24(30)18-6-5-11-25-17-18/h2-4,7-10,16,18,25H,5-6,11-15,17H2,1H3
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n/an/a 2.89E+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))
BDBM130555
PNG
(US8822447, 19 | US9771375, Example 19)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCC(C1)N1CCNCC1
Show InChI InChI=1/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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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))
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
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)


BindingDB Entry DOI: 10.7270/Q20R9RJW
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=1/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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
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)


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


(Homo sapiens (Human))
BDBM130543
PNG
(US8822447, 3 | US9771375, Example 3)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)CC3CCCCN3)ccc12
Show InChI InChI=1/C21H24N4OS/c1-27-21-18-11-10-16(23-20(26)14-15-7-5-6-12-22-15)13-19(18)25(24-21)17-8-3-2-4-9-17/h2-4,8-11,13,15,22H,5-7,12,14H2,1H3,(H,23,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 860n/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