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Patent code US10174007

Compile Data Set for Download or QSAR
Found 40 hits of Enzyme Inhibition Constant Data   
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 6.80n/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)

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
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 58.8n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319587
PNG
(US10174007, Example 6)
Show SMILES OC(=O)C[C@H]1[C@@H]2CN(C[C@H]12)c1cc(nc(n1)C1CCC1)C(F)(F)F
Show InChI InChI=1S/C16H18F3N3O2/c17-16(18,19)12-5-13(21-15(20-12)8-2-1-3-8)22-6-10-9(4-14(23)24)11(10)7-22/h5,8-11H,1-4,6-7H2,(H,23,24)/t9-,10-,11+
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 170n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319588
PNG
(US10174007, Example 7)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C2CC2)c(n1)C(F)(F)F
Show InChI InChI=1S/C19H23F3N4O3/c1-8-13(27)7-26(8)18-23-16(19(20,21)22)15(9-2-3-9)17(24-18)25-5-11-10(4-14(28)29)12(11)6-25/h8-13,27H,2-7H2,1H3,(H,28,29)/t8-,10-,11-,12+,13+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 111n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319590
PNG
(US10174007, Example 9)
Show SMILES C[C@@H]1N(C[C@@]1(C)O)c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CS(C)(=O)=O)[C@H]2C1
Show InChI InChI=1S/C17H23F3N4O3S/c1-9-16(2,25)8-24(9)15-21-13(17(18,19)20)4-14(22-15)23-5-10-11(6-23)12(10)7-28(3,26)27/h4,9-12,25H,5-8H2,1-3H3/t9-,10-,11+,12+,16+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 188n/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)

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
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 5.5n/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)

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
PDB
MMDB

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UniProtKB/SwissProt

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AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
PDB
MMDB

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UniProtKB/SwissProt

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GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 95.5n/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)

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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319591
PNG
(US10174007, Example 10)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(=O)NS(C)(=O)=O)[C@H]2C1
Show InChI InChI=1S/C17H22F3N5O3S/c1-9-3-4-25(9)16-21-13(17(18,19)20)6-14(22-16)24-7-11-10(12(11)8-24)5-15(26)23-29(2,27)28/h6,9-12H,3-5,7-8H2,1-2H3,(H,23,26)/t9-,10-,11-,12+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 682n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319592
PNG
(US10174007, Example 11)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](Cc3nnn[nH]3)[C@H]2C1
Show InChI InChI=1S/C16H19F3N8/c1-8-2-3-27(8)15-20-12(16(17,18)19)5-14(21-15)26-6-10-9(11(10)7-26)4-13-22-24-25-23-13/h5,8-11H,2-4,6-7H2,1H3,(H,22,23,24,25)/t8-,9-,10-,11+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 866n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319593
PNG
(US10174007, Example 12)
Show SMILES C[C@H]1[C@H](O)CN1c1cc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(n1)C(C)(F)F
Show InChI InChI=1S/C18H22ClF2N3O3/c1-8-13(25)7-24(8)14-4-12(16(19)17(22-14)18(2,20)21)23-5-10-9(3-15(26)27)11(10)6-23/h4,8-11,13,25H,3,5-7H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,13+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 289n/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)

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
PDB
MMDB

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UniProtKB/SwissProt

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GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 48.6n/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)

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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
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)

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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n/an/a 3.30n/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)

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 66n/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)

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)

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 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)

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)

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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319589
PNG
(US10174007, Example 8)
Show SMILES CCc1c(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/C18H23F3N4O3/c1-3-9-15(18(19,20)21)22-17(25-7-13(26)8(25)2)23-16(9)24-5-11-10(4-14(27)28)12(11)6-24/h8,10-13,26H,3-7H2,1-2H3,(H,27,28)/t8-,10-,11-,12+,13+/m0/s1
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n/an/a 53.8n/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)

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)

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)

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)

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
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)

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)

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)

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)

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 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)

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)

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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n/an/a 7.30n/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)

More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319584
PNG
(US10174007, Example 3)
Show SMILES COC(=O)C[C@H]1[C@@H]2CN(C[C@H]12)c1cc(nc(n1)N1CC[C@@H]1C)C(F)(F)F
Show InChI InChI=1S/C17H21F3N4O2/c1-9-3-4-24(9)16-21-13(17(18,19)20)6-14(22-16)23-7-11-10(12(11)8-23)5-15(25)26-2/h6,9-12H,3-5,7-8H2,1-2H3/t9-,10-,11-,12+/m0/s1
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n/an/a 256n/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)

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)

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)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%