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Compile Data Set for Download or QSAR

Found 159 hits Enz. Inhib. hit(s) with all data for entry = 1823   
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))
BDBM8366
PNG
(CHEMBL1809169 | US8822448, 147 | US9771375, Exampl...)
Show SMILES CSc1nn(-c2cccc(C)c2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-4-3-5-17(12-14)23-19-13-16(15-8-10-21-11-9-15)6-7-18(19)20(22-23)24-2/h3-8,12-13,21H,9-11H2,1-2H3
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n/an/a 30n/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))
BDBM8526
PNG
(CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...)
Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
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n/an/a 40n/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))
BDBM130666
PNG
(US8822447, 180 | US9771375, Example 180)
Show SMILES CSc1nn(-c2ccccc2C)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-5-3-4-6-18(14)23-19-13-16(15-9-11-21-12-10-15)7-8-17(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
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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 US9771375 (2017)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349744
PNG
(CHEMBL1809171 | US8822447, 140 | US9771375, Exampl...)
Show SMILES COc1ccc(cc1)-n1nc(SC)c2ccc(cc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3OS/c1-24-17-6-4-16(5-7-17)23-19-13-15(14-9-11-21-12-10-14)3-8-18(19)20(22-23)25-2/h3-9,13,21H,10-12H2,1-2H3
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n/an/a 90n/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))
BDBM50349746
PNG
(CHEMBL1809173 | US8822447, 116 | US9771375, Exampl...)
Show SMILES CSc1nn(-c2ccc(N)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H20N4S/c1-24-19-17-7-2-14(13-8-10-21-11-9-13)12-18(17)23(22-19)16-5-3-15(20)4-6-16/h2-8,12,21H,9-11,20H2,1H3
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n/an/a 160n/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))
BDBM342484
PNG
(N-(3-methyl-1-phenyl-1H-indazol-6-yl)-1H-benzo[d]i...)
Show SMILES Cc1nn(-c2ccccc2)c2cc(NC(=O)c3ccc4[nH]cnc4c3)ccc12
Show InChI InChI=1S/C22H17N5O/c1-14-18-9-8-16(12-21(18)27(26-14)17-5-3-2-4-6-17)25-22(28)15-7-10-19-20(11-15)24-13-23-19/h2-13H,1H3,(H,23,24)(H,25,28)
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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)

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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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))
BDBM130643
PNG
(US8822447, 141 | US8822447, 153 | US9771375, Examp...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(C=CC3CCNCC3)ccc12
Show InChI InChI=1S/C21H23N3S/c1-25-21-19-10-9-17(8-7-16-11-13-22-14-12-16)15-20(19)24(23-21)18-5-3-2-4-6-18/h2-10,15-16,22H,11-14H2,1H3
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130550
PNG
(US8822447, 14 | US9771375, Example 14)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)c3cccnc3)ccc12
Show InChI InChI=1S/C20H16N4OS/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/h2-13H,1H3,(H,22,25)
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349741
PNG
(CHEMBL1809168 | US8822447, 139 | US9771375, Exampl...)
Show SMILES CSc1nn(-c2ccc(F)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H18FN3S/c1-24-19-17-7-2-14(13-8-10-21-11-9-13)12-18(17)23(22-19)16-5-3-15(20)4-6-16/h2-8,12,21H,9-11H2,1H3
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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)

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=1S/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/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))
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/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))
BDBM130651
PNG
(US8822447, 157 | US9771375, Example 157)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3(N)CCNCC3)ccc12
Show InChI InChI=1S/C20H23N5OS/c1-27-18-16-8-7-14(23-19(26)20(21)9-11-22-12-10-20)13-17(16)25(24-18)15-5-3-2-4-6-15/h2-8,13,22H,9-12,21H2,1H3,(H,23,26)
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130618
PNG
(US8822447, 98 | US9771375, Example 98)
Show SMILES CCc1nn(-c2ccccc2)c2nc(cc(OC)c12)-c1ccc(cc1)N1CC(C)NC(C)C1
Show InChI InChI=1S/C27H31N5O/c1-5-23-26-25(33-4)15-24(29-27(26)32(30-23)22-9-7-6-8-10-22)20-11-13-21(14-12-20)31-16-18(2)28-19(3)17-31/h6-15,18-19,28H,5,16-17H2,1-4H3
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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)

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=1S/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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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))
BDBM130597
PNG
(US8822447, 75 | US9771375, Example 75)
Show SMILES COc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CCNC1
Show InChI InChI=1S/C22H27N5O/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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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))
BDBM8368
PNG
(CHEMBL1809167 | US8822447, 106 | US8822448, 179 | ...)
Show SMILES CSc1nn(-c2cccc(F)c2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H18FN3S/c1-24-19-17-6-5-14(13-7-9-21-10-8-13)11-18(17)23(22-19)16-4-2-3-15(20)12-16/h2-7,11-12,21H,8-10H2,1H3
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130632
PNG
(US8822447, 119 | US9771375, Example 119)
Show SMILES CSc1nn(-c2cccc(C)c2)c2cc(ccc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C24H31N5S/c1-18-4-3-5-21(16-18)29-23-17-20(6-7-22(23)24(26-29)30-2)28-14-12-27(13-15-28)19-8-10-25-11-9-19/h3-7,16-17,19,25H,8-15H2,1-2H3
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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 US9771375 (2017)

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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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))
BDBM342491
PNG
(3-Methoxy-1-phenyl-6-(3-(piperazin-1-yl)azetidin-1...)
Show SMILES COc1nn(-c2ccccc2)c2cc(ccc12)N1CN(C1)C1CCNCC1
Show InChI InChI=1S/C21H25N5O/c1-27-21-19-8-7-18(25-14-24(15-25)16-9-11-22-12-10-16)13-20(19)26(23-21)17-5-3-2-4-6-17/h2-8,13,16,22H,9-12,14-15H2,1H3
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130643
PNG
(US8822447, 141 | US8822447, 153 | US9771375, Examp...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(C=CC3CCNCC3)ccc12
Show InChI InChI=1S/C21H23N3S/c1-25-21-19-10-9-17(8-7-16-11-13-22-14-12-16)15-20(19)24(23-21)18-5-3-2-4-6-18/h2-10,15-16,22H,11-14H2,1H3
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130593
PNG
(US8822447, 71 | US9771375, Example 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 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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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))
BDBM130569
PNG
(US8822447, 35 | US9771375, Example 35)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C(=O)C1CCCCN1
Show InChI InChI=1S/C24H29N5OS/c1-31-23-20-11-10-19(17-22(20)29(26-23)18-7-3-2-4-8-18)27-13-15-28(16-14-27)24(30)21-9-5-6-12-25-21/h2-4,7-8,10-11,17,21,25H,5-6,9,12-16H2,1H3
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM8526
PNG
(CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...)
Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
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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 US9771375 (2017)

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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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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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))
BDBM130646
PNG
(US8822447, 149 | US9771375, Example 149)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)C1=CCN(CC1)C(=O)CCN
Show InChI InChI=1S/C22H24N4OS/c1-28-22-19-8-7-17(16-10-13-25(14-11-16)21(27)9-12-23)15-20(19)26(24-22)18-5-3-2-4-6-18/h2-8,10,15H,9,11-14,23H2,1H3
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349745
PNG
(CHEMBL1809172 | US8822447, 124 | US9771375, Exampl...)
Show SMILES CSc1nn(-c2ccc(cc2)[N+]([O-])=O)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H18N4O2S/c1-26-19-17-7-2-14(13-8-10-20-11-9-13)12-18(17)22(21-19)15-3-5-16(6-4-15)23(24)25/h2-8,12,20H,9-11H2,1H3
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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)

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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349751
PNG
(CHEMBL1809178 | US8822447, 46 | US9771375, Example...)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C24H31N5/c1-2-23-22-9-8-21(18-24(22)29(26-23)20-6-4-3-5-7-20)28-16-14-27(15-17-28)19-10-12-25-13-11-19/h3-9,18-19,25H,2,10-17H2,1H3
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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)

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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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))
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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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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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))
BDBM50349750
PNG
(CHEMBL1809177 | US8822447, 42 | US9771375, Example...)
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 US9771375 (2017)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50330259
PNG
(CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-inda...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Show InChI InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
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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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50349731
PNG
(CHEMBL1809158 | US8822447, 5 | US9771375, Example ...)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNC3)ccc12
Show InChI InChI=1S/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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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))
BDBM130619
PNG
(US8822447, 99 | US9771375, Example 99)
Show SMILES Cc1nn(-c2ccccc2)c2nc(cc(CO)c12)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C24H25N5O/c1-17-23-19(16-30)15-22(26-24(23)29(27-17)21-5-3-2-4-6-21)18-7-9-20(10-8-18)28-13-11-25-12-14-28/h2-10,15,25,30H,11-14,16H2,1H3
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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)

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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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))
BDBM130663
PNG
(US8822447, 175 | US9771375, Example 175)
Show SMILES CSc1nn(-c2ccccc2)c2cc(C=CC3CCCN3)ccc12
Show InChI InChI=1S/C20H21N3S/c1-24-20-18-12-10-15(9-11-16-6-5-13-21-16)14-19(18)23(22-20)17-7-3-2-4-8-17/h2-4,7-12,14,16,21H,5-6,13H2,1H3
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130658
PNG
(US8822447, 167 | US9771375, Example 167)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3(F)CCNCC3)ccc12
Show InChI InChI=1S/C20H21FN4OS/c1-27-18-16-8-7-14(23-19(26)20(21)9-11-22-12-10-20)13-17(16)25(24-18)15-5-3-2-4-6-15/h2-8,13,22H,9-12H2,1H3,(H,23,26)
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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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130623
PNG
(US8822447, 103 | US9771375, Example 103)
Show SMILES CCOc1cc(nc2n(nc(CC)c12)-c1ccccc1)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C27H31N5O/c1-4-23-26-25(33-5-2)19-24(28-27(26)32(29-23)22-9-7-6-8-10-22)20-11-13-21(14-12-20)31-17-15-30(3)16-18-31/h6-14,19H,4-5,15-18H2,1-3H3
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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)

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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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))
BDBM130644
PNG
(US8822447, 142 | US9771375, Example 142)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)C(=O)C1CCNCC1
Show InChI InChI=1S/C20H21N3OS/c1-25-20-17-8-7-15(19(24)14-9-11-21-12-10-14)13-18(17)23(22-20)16-5-3-2-4-6-16/h2-8,13-14,21H,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 US9771375 (2017)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130594
PNG
(US8822447, 72 | US9771375, Example 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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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))
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)

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))
BDBM50349759
PNG
(CHEMBL1809186 | US8822447, 40 | US9771375, Example...)
Show SMILES CCc1nn(-c2ccccc2)c2cc(NC(=O)c3cccc(c3)C(N)=N)ccc12
Show InChI InChI=1S/C23H21N5O/c1-2-20-19-12-11-17(14-21(19)28(27-20)18-9-4-3-5-10-18)26-23(29)16-8-6-7-15(13-16)22(24)25/h3-14H,2H2,1H3,(H3,24,25)(H,26,29)
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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))
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))
BDBM130652
PNG
(US8822447, 158 | US9771375, Example 158)
Show SMILES CSc1nn(-c2ccccc2)c2cc(NC(=O)C3(C)CCNCC3)ccc12
Show InChI InChI=1S/C21H24N4OS/c1-21(10-12-22-13-11-21)20(26)23-15-8-9-17-18(14-15)25(24-19(17)27-2)16-6-4-3-5-7-16/h3-9,14,22H,10-13H2,1-2H3,(H,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
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