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Compile Data Set for Download or QSAR

Found 503 hits Enz. Inhib. hit(s) with Target = 'Ketohexokinase'   
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))
BDBM319583
PNG
(US10174007, Example 2)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(c1C#N)C(F)(F)F
Show InChI InChI=1S/C18H18ClF3N4O3/c1-7-12(27)6-26(7)16-9(3-23)14(18(20,21)22)15(19)17(24-16)25-4-10-8(2-13(28)29)11(10)5-25/h7-8,10-12,27H,2,4-6H2,1H3,(H,28,29)/t7-,8-,10-,11+,12+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Compounds having an IC50 value less than 20 nM were examined in a second KHK assay, referred to as Assay B, using 10-fold less enzyme and measuring a...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1
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Pfizer Inc.

US Patent


Assay Description
Compounds having an IC50 value less than 20 nM were examined in a second KHK assay, referred to as Assay B, using 10-fold less enzyme and measuring a...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319605
PNG
(US10174007, Example 50 | [(1R,5S,6R)-3-{5-cyano-4-...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(F)c(c1C#N)C(C)(F)F
Show InChI InChI=1S/C19H21F3N4O3/c1-8-13(27)7-26(8)17-10(4-23)15(19(2,21)22)16(20)18(24-17)25-5-11-9(3-14(28)29)12(11)6-25/h8-9,11-13,27H,3,5-7H2,1-2H3,(H,28,29)/t8-,9-,11-,12+,13+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Compounds having an IC50 value less than 20 nM were examined in a second KHK assay, referred to as Assay B, using 10-fold less enzyme and measuring a...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389319
PNG
(CHEMBL2063924)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CNC2)C1
Show InChI InChI=1S/C23H28N8S/c1-32-17-5-3-2-4-16(17)28-21-18-19(20(27-14-26-18)25-10-15-6-7-15)29-22(30-21)31-9-8-23(13-31)11-24-12-23/h2-5,14-15,24H,6-13H2,1H3,(H,25,26,27)(H,28,29,30)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | [(1R,5S,6R)-3-{5-methyl-2...)
Show SMILES C[C@H]1CCN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H21F3N4O2/c1-8-3-4-24(8)16-21-14(17(18,19)20)9(2)15(22-16)23-6-11-10(5-13(25)26)12(11)7-23/h8,10-12H,3-7H2,1-2H3,(H,25,26)/t8-,10-,11-,12+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Compounds having an IC50 value less than 20 nM were examined in a second KHK assay, referred to as Assay B, using 10-fold less enzyme and measuring a...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319605
PNG
(US10174007, Example 50 | [(1R,5S,6R)-3-{5-cyano-4-...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(F)c(c1C#N)C(C)(F)F
Show InChI InChI=1S/C19H21F3N4O3/c1-8-13(27)7-26(8)17-10(4-23)15(19(2,21)22)16(20)18(24-17)25-5-11-9(3-14(28)29)12(11)6-25/h8-9,11-13,27H,3,5-7H2,1-2H3,(H,28,29)/t8-,9-,11-,12+,13+/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A third KHK assay, referred to as Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physi...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Compounds having an IC50 value less than 20 nM were examined in a second KHK assay, referred to as Assay B, using 10-fold less enzyme and measuring a...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1
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Pfizer Inc.

US Patent


Assay Description
A third KHK assay, referred to as Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physi...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(c1C#N)C(F)(F)F
Show InChI InChI=1S/C18H18ClF3N4O3/c1-7-12(27)6-26(7)16-9(3-23)14(18(20,21)22)15(19)17(24-16)25-4-10-8(2-13(28)29)11(10)5-25/h7-8,10-12,27H,2,4-6H2,1H3,(H,28,29)/t7-,8-,10-,11+,12+/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A third KHK assay, referred to as Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physi...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319601
PNG
(US10174007, Example 40 | [(1R,5S,6R)-3-{5-chloro-6...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(Cl)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C16H19ClF2N4O2/c1-7-2-3-23(7)16-20-13(14(18)19)12(17)15(21-16)22-5-9-8(4-11(24)25)10(9)6-22/h7-10,14H,2-6H2,1H3,(H,24,25)/t7-,8-,9-,10+/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Compounds having an IC50 value less than 20 nM were examined in a second KHK assay, referred to as Assay B, using 10-fold less enzyme and measuring a...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319605
PNG
(US10174007, Example 50 | [(1R,5S,6R)-3-{5-cyano-4-...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(F)c(c1C#N)C(C)(F)F
Show InChI InChI=1S/C19H21F3N4O3/c1-8-13(27)7-26(8)17-10(4-23)15(19(2,21)22)16(20)18(24-17)25-5-11-9(3-14(28)29)12(11)6-25/h8-9,11-13,27H,3,5-7H2,1-2H3,(H,28,29)/t8-,9-,11-,12+,13+/m0/s1
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Pfizer Inc.

US Patent


Assay Description
A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1
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Pfizer Inc.

US Patent


Assay Description
A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(c1C#N)C(F)(F)F
Show InChI InChI=1S/C18H18ClF3N4O3/c1-7-12(27)6-26(7)16-9(3-23)14(18(20,21)22)15(19)17(24-16)25-4-10-8(2-13(28)29)11(10)5-25/h7-8,10-12,27H,2,4-6H2,1H3,(H,28,29)/t7-,8-,10-,11+,12+/m0/s1
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Pfizer Inc.

US Patent


Assay Description
A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380277
PNG
(CHEMBL2017244)
Show SMILES COCCNc1ncnc2c(Nc3ccccc3SC)nc(nc12)N1CCNCC1
Show InChI InChI=1S/C20H26N8OS/c1-29-12-9-22-18-17-16(23-13-24-18)19(25-14-5-3-4-6-15(14)30-2)27-20(26-17)28-10-7-21-8-11-28/h3-6,13,21H,7-12H2,1-2H3,(H,22,23,24)(H,25,26,27)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380280
PNG
(CHEMBL2017248)
Show SMILES CSc1ccccc1Nc1nc(nc2c(N)ncnc12)N1CCNCC1
Show InChI InChI=1S/C17H20N8S/c1-26-12-5-3-2-4-11(12)22-16-14-13(15(18)21-10-20-14)23-17(24-16)25-8-6-19-7-9-25/h2-5,10,19H,6-9H2,1H3,(H2,18,20,21)(H,22,23,24)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1
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Pfizer Inc.

US Patent


Assay Description
A fourth assay, referred to as Assay D, was performed using human KHK-A to assess the potency of compounds in inhibiting activity of this enzyme. Com...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380257
PNG
(CHEMBL2017253)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC2(CNC2)C1
Show InChI InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM319603
PNG
(US10174007, Example 43 | [(1R,5S,6R)-3-{6-(difluor...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(C)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C17H22F2N4O2/c1-8-3-4-23(8)17-20-14(15(18)19)9(2)16(21-17)22-6-11-10(5-13(24)25)12(11)7-22/h8,10-12,15H,3-7H2,1-2H3,(H,24,25)/t8-,10-,11-,12+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Compounds having an IC50 value less than 20 nM were examined in a second KHK assay, referred to as Assay B, using 10-fold less enzyme and measuring a...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380257
PNG
(CHEMBL2017253)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC2(CNC2)C1
Show InChI InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM319585
PNG
(US10174007, Example 4)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Compounds having an IC50 value less than 20 nM were examined in a second KHK assay, referred to as Assay B, using 10-fold less enzyme and measuring a...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | [(1R,5S,6R)-3-{5-methyl-2...)
Show SMILES C[C@H]1CCN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H21F3N4O2/c1-8-3-4-24(8)16-21-14(17(18,19)20)9(2)15(22-16)23-6-11-10(5-13(25)26)12(11)7-23/h8,10-12H,3-7H2,1-2H3,(H,25,26)/t8-,10-,11-,12+/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1
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n/an/a 9.70n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380279
PNG
(CHEMBL2017247)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3ccccn3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C23H25N9S/c1-33-18-8-3-2-7-17(18)29-22-19-20(30-23(31-22)32-12-10-24-11-13-32)21(28-15-27-19)26-14-16-6-4-5-9-25-16/h2-9,15,24H,10-14H2,1H3,(H,26,27,28)(H,29,30,31)
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n/an/a 9.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380283
PNG
(CHEMBL2017251)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CN)CC1
Show InChI InChI=1S/C23H30N8S/c1-32-18-5-3-2-4-17(18)28-22-19-20(21(27-14-26-19)25-13-16-6-7-16)29-23(30-22)31-10-8-15(12-24)9-11-31/h2-5,14-16H,6-13,24H2,1H3,(H,25,26,27)(H,28,29,30)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | [(1R,5S,6R)-3-{5-methyl-2...)
Show SMILES C[C@H]1CCN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H21F3N4O2/c1-8-3-4-24(8)16-21-14(17(18,19)20)9(2)15(22-16)23-6-11-10(5-13(25)26)12(11)7-23/h8,10-12H,3-7H2,1-2H3,(H,25,26)/t8-,10-,11-,12+/m0/s1
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n/an/a 10.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A fourth assay, referred to as Assay D, was performed using human KHK-A to assess the potency of compounds in inhibiting activity of this enzyme. Com...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A third KHK assay, referred to as Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physi...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319601
PNG
(US10174007, Example 40 | [(1R,5S,6R)-3-{5-chloro-6...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(Cl)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C16H19ClF2N4O2/c1-7-2-3-23(7)16-20-13(14(18)19)12(17)15(21-16)22-5-9-8(4-11(24)25)10(9)6-22/h7-10,14H,2-6H2,1H3,(H,24,25)/t7-,8-,9-,10+/m0/s1
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n/an/a 11.1n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



Medicine Design, Pfizer Inc. , 1 Portland Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Inhibition of KHK (unknown origin) using D-fructose as substrate after 60 mins in presence of ATP by LC-MS analysis


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H21F3N4O3/c1-7-14(17(18,19)20)21-16(24-6-12(25)8(24)2)22-15(7)23-4-10-9(3-13(26)27)11(10)5-23/h8-12,25H,3-6H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+/m0/s1
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n/an/a 12.1n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A fourth assay, referred to as Assay D, was performed using human KHK-A to assess the potency of compounds in inhibiting activity of this enzyme. Com...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319586
PNG
(US10174007, Example 5)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C16H19F3N4O3/c1-7-11(24)6-23(7)15-20-12(16(17,18)19)3-13(21-15)22-4-9-8(2-14(25)26)10(9)5-22/h3,7-11,24H,2,4-6H2,1H3,(H,25,26)/t7-,8-,9-,10+,11+/m0/s1
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n/an/a 13.7n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Compounds having an IC50 value less than 20 nM were examined in a second KHK assay, referred to as Assay B, using 10-fold less enzyme and measuring a...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319585
PNG
(US10174007, Example 4)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1
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n/an/a 14.2n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389323
PNG
(CHEMBL2063925)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CCNCC2)CC1
Show InChI InChI=1S/C26H34N8S/c1-35-20-5-3-2-4-19(20)31-24-21-22(23(30-17-29-21)28-16-18-6-7-18)32-25(33-24)34-14-10-26(11-15-34)8-12-27-13-9-26/h2-5,17-18,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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n/an/a 15n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380278
PNG
(CHEMBL2017246)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3nccs3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H23N9S2/c1-31-15-5-3-2-4-14(15)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-32-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 16n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319603
PNG
(US10174007, Example 43 | [(1R,5S,6R)-3-{6-(difluor...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(C)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C17H22F2N4O2/c1-8-3-4-23(8)17-20-14(15(18)19)9(2)16(21-17)22-6-11-10(5-13(24)25)12(11)7-22/h8,10-12,15H,3-7H2,1-2H3,(H,24,25)/t8-,10-,11-,12+/m0/s1
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n/an/a 17.8n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380275
PNG
(CHEMBL2017242)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CCC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H28N8S/c1-31-17-8-3-2-7-16(17)27-21-18-19(28-22(29-21)30-11-9-23-10-12-30)20(26-14-25-18)24-13-15-5-4-6-15/h2-3,7-8,14-15,23H,4-6,9-13H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380281
PNG
(CHEMBL2017249)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C22H28N8S/c1-31-17-7-3-2-6-16(17)27-21-18-19(20(26-13-25-18)24-11-14-8-9-14)28-22(29-21)30-10-4-5-15(23)12-30/h2-3,6-7,13-15H,4-5,8-12,23H2,1H3,(H,24,25,26)(H,27,28,29)/t15-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380282
PNG
(CHEMBL2017250)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@H](N)C1
Show InChI InChI=1S/C22H28N8S/c1-31-17-7-3-2-6-16(17)27-21-18-19(20(26-13-25-18)24-11-14-8-9-14)28-22(29-21)30-10-4-5-15(23)12-30/h2-3,6-7,13-15H,4-5,8-12,23H2,1H3,(H,24,25,26)(H,27,28,29)/t15-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
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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n/an/a 23n/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))
BDBM319586
PNG
(US10174007, Example 5)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C16H19F3N4O3/c1-7-11(24)6-23(7)15-20-12(16(17,18)19)3-13(21-15)22-4-9-8(2-14(25)26)10(9)5-22/h3,7-11,24H,2,4-6H2,1H3,(H,25,26)/t7-,8-,9-,10+,11+/m0/s1
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n/an/a 24.7n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389321
PNG
(CHEMBL2063927)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCNCC1
Show InChI InChI=1S/C26H35N9S/c1-36-21-5-3-2-4-20(21)31-25-22-23(24(30-17-29-22)28-16-18-6-7-18)32-26(33-25)35-12-8-19(9-13-35)34-14-10-27-11-15-34/h2-5,17-19,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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n/an/a 28n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380256
PNG
(CHEMBL2017245)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3cccs3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H24N8S2/c1-31-17-7-3-2-6-16(17)27-21-18-19(28-22(29-21)30-10-8-23-9-11-30)20(26-14-25-18)24-13-15-5-4-12-32-15/h2-7,12,14,23H,8-11,13H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389322
PNG
(CHEMBL2063929)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C27H37N9S/c1-34-13-15-35(16-14-34)20-9-11-36(12-10-20)27-32-24-23(29-18-30-25(24)28-17-19-7-8-19)26(33-27)31-21-5-3-4-6-22(21)37-2/h3-6,18-20H,7-17H2,1-2H3,(H,28,29,30)(H,31,32,33)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380284
PNG
(CHEMBL2017252)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC(CN)C1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-12-24-17)23-9-13-6-7-13)27-21(28-20)29-10-14(8-22)11-29/h2-5,12-14H,6-11,22H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
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))
BDBM319598
PNG
(US10174007, Example 13)
Show SMILES COc1c(nc(nc1C(F)(F)F)N1C[C@@H](O)[C@@H]1C)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C17H21F3N4O4/c1-7-11(25)6-24(7)16-21-14(17(18,19)20)13(28-2)15(22-16)23-4-9-8(3-12(26)27)10(9)5-23/h7-11,25H,3-6H2,1-2H3,(H,26,27)/t7-,8-,9-,10+,11+/m0/s1
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n/an/a 33.9n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A 384-well format on a Corning 3653 assay plate is used, and monitored by UV-vis spectroscopy in continuous mode at rt. Compounds were prepared in DM...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
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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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))
BDBM319585
PNG
(US10174007, Example 4)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1
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n/an/a 37.3n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A third KHK assay, referred to as Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physi...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319601
PNG
(US10174007, Example 40 | [(1R,5S,6R)-3-{5-chloro-6...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(Cl)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
Show InChI InChI=1S/C16H19ClF2N4O2/c1-7-2-3-23(7)16-20-13(14(18)19)12(17)15(21-16)22-5-9-8(4-11(24)25)10(9)6-22/h7-10,14H,2-6H2,1H3,(H,24,25)/t7-,8-,9-,10+/m0/s1
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n/an/a 37.9n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A fourth assay, referred to as Assay D, was performed using human KHK-A to assess the potency of compounds in inhibiting activity of this enzyme. Com...


US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
More data for this
Ligand-Target Pair
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