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8 similar compounds to monomer 130561

Compile data set for download or QSAR
Wt: 407.5
BDBM50349735
Wt: 367.4
BDBM130544
Wt: 381.4
BDBM130545
Wt: 425.5
BDBM130640
Wt: 393.5
BDBM130558
Wt: 393.5
BDBM130560
Wt: 407.5
BDBM130562
Wt: 421.5
BDBM130563

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50349735,130544,130545,130640,130558,130560,130562,130563   
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))
BDBM130544
PNG
(US8822447, 4 | US9771375, Example 4)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNC3)ccc12
Show InChI InChI=1S/C19H21N5OS/c1-26-18-16-8-7-13(21-19(25)22-14-9-10-20-12-14)11-17(16)24(23-18)15-5-3-2-4-6-15/h2-8,11,14,20H,9-10,12H2,1H3,(H2,21,22,25)
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US Patent
n/an/a 450n/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/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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US Patent
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))
BDBM130560
PNG
(US8822447, 25 | US9771375, Example 25)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(C2CCNC2)C1=O
Show InChI InChI=1S/C21H23N5OS/c1-28-20-18-8-7-16(13-19(18)26(23-20)15-5-3-2-4-6-15)24-11-12-25(21(24)27)17-9-10-22-14-17/h2-8,13,17,22H,9-12,14H2,1H3
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n/an/a 460n/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))
BDBM130562
PNG
(US8822447, 27 | US9771375, Example 27)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC2CCNC2)C1=O
Show InChI InChI=1S/C22H25N5OS/c1-29-21-19-8-7-18(13-20(19)27(24-21)17-5-3-2-4-6-17)26-12-11-25(22(26)28)15-16-9-10-23-14-16/h2-8,13,16,23H,9-12,14-15H2,1H3
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n/an/a 5.17E+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))
BDBM130563
PNG
(US8822447, 28 | US9771375, Example 28)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC2CCCNC2)C1=O
Show InChI InChI=1S/C23H27N5OS/c1-30-22-20-10-9-19(14-21(20)28(25-22)18-7-3-2-4-8-18)27-13-12-26(23(27)29)16-17-6-5-11-24-15-17/h2-4,7-10,14,17,24H,5-6,11-13,15-16H2,1H3
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n/an/a 3.04E+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))
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))
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))
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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Article
PubMed
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))
BDBM130544
PNG
(US8822447, 4 | US9771375, Example 4)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)NC3CCNC3)ccc12
Show InChI InChI=1S/C19H21N5OS/c1-26-18-16-8-7-13(21-19(25)22-14-9-10-20-12-14)11-17(16)24(23-18)15-5-3-2-4-6-15/h2-8,11,14,20H,9-10,12H2,1H3,(H2,21,22,25)
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n/an/a 450n/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))
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))
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))
BDBM130560
PNG
(US8822447, 25 | US9771375, Example 25)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(C2CCNC2)C1=O
Show InChI InChI=1S/C21H23N5OS/c1-28-20-18-8-7-16(13-19(18)26(23-20)15-5-3-2-4-6-15)24-11-12-25(21(24)27)17-9-10-22-14-17/h2-8,13,17,22H,9-12,14H2,1H3
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n/an/a 460n/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))
BDBM130562
PNG
(US8822447, 27 | US9771375, Example 27)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC2CCNC2)C1=O
Show InChI InChI=1S/C22H25N5OS/c1-29-21-19-8-7-18(13-20(19)27(24-21)17-5-3-2-4-6-17)26-12-11-25(22(26)28)15-16-9-10-23-14-16/h2-8,13,16,23H,9-12,14-15H2,1H3
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n/an/a 5.17E+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))
BDBM130563
PNG
(US8822447, 28 | US9771375, Example 28)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC2CCCNC2)C1=O
Show InChI InChI=1S/C23H27N5OS/c1-30-22-20-10-9-19(14-21(20)28(25-22)18-7-3-2-4-8-18)27-13-12-26(23(27)29)16-17-6-5-11-24-15-17/h2-4,7-10,14,17,24H,5-6,11-13,15-16H2,1H3
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n/an/a 3.04E+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))
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