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Compile Data Set for Download or QSAR

Found 228 hits with Last Name = 'magee' and Initial = 'tv'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1 | US10787438, 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

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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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2 | US10787438, 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

GoogleScholar
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1 | US10787438, 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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay B, using 10-fold less enzyme and measuring absorbance for 3 hours to obtain IC50 values below the 10 nM lower limit of Assay A. Compounds were ...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM464138
PNG
(US10787438, 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(C(F)F)c1C#N
Show InChI InChI=1S/C18H19F3N4O3/c1-7-12(26)6-25(7)17-9(3-22)14(16(20)21)15(19)18(23-17)24-4-10-8(2-13(27)28)11(10)5-24/h7-8,10-12,16,26H,2,4-6H2,1H3,(H,27,28)/t7-,8-,10-,11+,12+/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay B, using 10-fold less enzyme and measuring absorbance for 3 hours to obtain IC50 values below the 10 nM lower limit of Assay A. Compounds were ...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2 | US10787438, 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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay B, using 10-fold less enzyme and measuring absorbance for 3 hours to obtain IC50 values below the 10 nM lower limit of Assay A. Compounds were ...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(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

GoogleScholar
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | US10787438, Example 42 | ...)
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

GoogleScholar
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | US10787438, Example 42 | ...)
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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.40n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay B, using 10-fold less enzyme and measuring absorbance for 3 hours to obtain IC50 values below the 10 nM lower limit of Assay A. Compounds were ...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM464138
PNG
(US10787438, 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(C(F)F)c1C#N
Show InChI InChI=1S/C18H19F3N4O3/c1-7-12(26)6-25(7)17-9(3-22)14(16(20)21)15(19)18(23-17)24-4-10-8(2-13(27)28)11(10)5-24/h7-8,10-12,16,26H,2,4-6H2,1H3,(H,27,28)/t7-,8-,10-,11+,12+/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.60n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physiological concentrations of the nat...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1 | US10787438, 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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1 | US10787438, 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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physiological concentrations of the nat...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | US10787438, Example 24 | ...)
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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | US10787438, Example 24 | ...)
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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay B, using 10-fold less enzyme and measuring absorbance for 3 hours to obtain IC50 values below the 10 nM lower limit of Assay A. Compounds were ...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2 | US10787438, 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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.60n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physiological concentrations of the nat...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2 | US10787438, 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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319601
PNG
(US10174007, Example 40 | US10787438, Example 40 | ...)
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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.70n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay B, using 10-fold less enzyme and measuring absorbance for 3 hours to obtain IC50 values below the 10 nM lower limit of Assay A. Compounds were ...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319601
PNG
(US10174007, Example 40 | US10787438, Example 40 | ...)
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

GoogleScholar
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 4.40n/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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM464138
PNG
(US10787438, 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(C(F)F)c1C#N
Show InChI InChI=1S/C18H19F3N4O3/c1-7-12(26)6-25(7)17-9(3-22)14(16(20)21)15(19)18(23-17)24-4-10-8(2-13(27)28)11(10)5-24/h7-8,10-12,16,26H,2,4-6H2,1H3,(H,27,28)/t7-,8-,10-,11+,12+/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 4.40n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay A, 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 prepa...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195571
PNG
((R)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m1/s1
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Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195572
PNG
((R)-N,N-dimethyl-4'-(2-(2-phenylpiperidine-1-c...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-29-33(30-26)28(34)32-19-7-6-10-27(32)24-8-4-3-5-9-24/h3-5,8-9,11-18,20,27H,6-7,10,19H2,1-2H3/t27-/m1/s1
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Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195581
PNG
((2R,3R)-2-(3-ethynylphenyl)-1-(3-(4-(2-morpholinop...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1cccc(c1)C#C)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C31H29N7O4/c1-2-21-5-3-6-24(17-21)27-26(29(39)40)7-4-12-37(27)31(41)38-20-34-28(35-38)23-10-8-22(9-11-23)25-18-32-30(33-19-25)36-13-15-42-16-14-36/h1,3,5-6,8-11,17-20,26-27H,4,7,12-16H2,(H,39,40)/t26-,27+/m1/s1
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Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195574
PNG
((R)-(2-phenylpiperidin-1-yl)(3-(4-(pyridin-3-yl)ph...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H23N5O/c31-25(29-16-5-4-10-23(29)20-7-2-1-3-8-20)30-18-27-24(28-30)21-13-11-19(12-14-21)22-9-6-15-26-17-22/h1-3,6-9,11-15,17-18,23H,4-5,10,16H2/t23-/m1/s1
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Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195575
PNG
((R)-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H-1...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
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Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195570
PNG
((S)-4'-(2-(2-phenylpiperidine-1-carbonyl)-2H-1...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cnn(n1)C(=O)N1CCCC[C@H]1c1ccccc1
Show InChI InChI=1S/C27H24N4O3/c32-26(33)23-15-11-20(12-16-23)19-9-13-21(14-10-19)24-18-28-31(29-24)27(34)30-17-5-4-8-25(30)22-6-2-1-3-7-22/h1-3,6-7,9-16,18,25H,4-5,8,17H2,(H,32,33)/t25-/m0/s1
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Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1 | US10787438, 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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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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1 | US10787438, 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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US Patent


Assay Description
Assay A, 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 prepa...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117662
PNG
(CHEMBL3613706)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)-c2ccccc2)c1
Show InChI InChI=1S/C25H23N5O4S/c1-34-22-9-5-6-18(12-22)13-25(31)29-16-19-10-11-23(14-20(19)17-29)35(32,33)28-24-15-26-30(27-24)21-7-3-2-4-8-21/h2-12,14-15H,13,16-17H2,1H3,(H,27,28)
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Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01008
BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117663
PNG
(CHEMBL3613707)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)-c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H22FN5O4S/c1-35-22-4-2-3-17(11-22)12-25(32)30-15-18-5-10-23(13-19(18)16-30)36(33,34)29-24-14-27-31(28-24)21-8-6-20(26)7-9-21/h2-11,13-14H,12,15-16H2,1H3,(H,28,29)
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Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01008
BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195580
PNG
((2R,3R)-1-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl...)
Show SMILES OC(=O)[C@@H]1CCCN([C@H]1c1ccccc1)C(=O)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C29H29N7O4/c37-27(38)24-7-4-12-35(25(24)21-5-2-1-3-6-21)29(39)36-19-32-26(33-36)22-10-8-20(9-11-22)23-17-30-28(31-18-23)34-13-15-40-16-14-34/h1-3,5-6,8-11,17-19,24-25H,4,7,12-16H2,(H,37,38)/t24-,25+/m1/s1
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Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117663
PNG
(CHEMBL3613707)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)-c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H22FN5O4S/c1-35-22-4-2-3-17(11-22)12-25(32)30-15-18-5-10-23(13-19(18)16-30)36(33,34)29-24-14-27-31(28-24)21-8-6-20(26)7-9-21/h2-11,13-14H,12,15-16H2,1H3,(H,28,29)
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Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01008
BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50117662
PNG
(CHEMBL3613706)
Show SMILES COc1cccc(CC(=O)N2Cc3ccc(cc3C2)S(=O)(=O)Nc2cnn(n2)-c2ccccc2)c1
Show InChI InChI=1S/C25H23N5O4S/c1-34-22-9-5-6-18(12-22)13-25(31)29-16-19-10-11-23(14-20(19)17-29)35(32,33)28-24-15-26-30(27-24)21-7-3-2-4-8-21/h2-12,14-15H,13,16-17H2,1H3,(H,27,28)
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Curated by ChEMBL


Assay Description
Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,...


J Med Chem 58: 7164-72 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01008
BindingDB Entry DOI: 10.7270/Q2F191HJ
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2 | US10787438, 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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US Patent


Assay Description
Assay A, 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 prepa...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2 | US10787438, 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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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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Lysophospholipase-like 1 (LYPLAL1)


(Homo sapiens (Human))
BDBM195575
PNG
((R)-(3-(4-(2-morpholinopyrimidin-5-yl)phenyl)-1H-1...)
Show SMILES O=C(N1CCCC[C@@H]1c1ccccc1)n1cnc(n1)-c1ccc(cc1)-c1cnc(nc1)N1CCOCC1
Show InChI InChI=1S/C28H29N7O2/c36-28(34-13-5-4-8-25(34)22-6-2-1-3-7-22)35-20-31-26(32-35)23-11-9-21(10-12-23)24-18-29-27(30-19-24)33-14-16-37-17-15-33/h1-3,6-7,9-12,18-20,25H,4-5,8,13-17H2/t25-/m1/s1
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Assay Description
For determination of IC50 values for LYPLAL1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM195573
PNG
((R)-4'-(1-(2-phenylpiperidine-1-carbonyl)-1H-1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)-c1ncn(n1)C(=O)N1CCCC[C@@H]1c1ccccc1
Show InChI InChI=1S/C26H25N5O3S/c27-35(33,34)23-15-13-20(14-16-23)19-9-11-22(12-10-19)25-28-18-31(29-25)26(32)30-17-5-4-8-24(30)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,24H,4-5,8,17H2,(H2,27,33,34)/t24-/m1/s1
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Assay Description
For determination of IC50 values for CES1 inhibitors, the reactions were carried out in 1.5 mL microcentrifuge tubes in a total reaction volume of 25...


ACS Chem Biol 11: 2529-40 (2016)


Article DOI: 10.1021/acschembio.6b00266
BindingDB Entry DOI: 10.7270/Q24X56K5
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1 | US10787438, 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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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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform A


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1 | US10787438, 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

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 7.30n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay D, was performed using human KHK-A to assess the potency of compounds in inhibiting activity of this enzyme. Compounds were prepared in DMSO as...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319603
PNG
(US10174007, Example 43 | US10787438, Example 43 | ...)
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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319603
PNG
(US10174007, Example 43 | US10787438, Example 43 | ...)
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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay B, using 10-fold less enzyme and measuring absorbance for 3 hours to obtain IC50 values below the 10 nM lower limit of Assay A. Compounds were ...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319585
PNG
(US10174007, Example 4 | US10787438, 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

GoogleScholar
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319585
PNG
(US10174007, Example 4 | US10787438, 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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 8.40n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay B, using 10-fold less enzyme and measuring absorbance for 3 hours to obtain IC50 values below the 10 nM lower limit of Assay A. Compounds were ...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | US10787438, Example 42 | ...)
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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | US10787438, Example 42 | ...)
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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 8.80n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay A, 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 prepa...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | US10787438, Example 24 | ...)
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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | US10787438, Example 24 | ...)
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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 9.70n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay A, 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 prepa...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | US10787438, Example 42 | ...)
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

GoogleScholar
PC cid
PC sid
UniChem
US Patent
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform A


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | US10787438, Example 42 | ...)
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

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 10.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Assay D, was performed using human KHK-A to assess the potency of compounds in inhibiting activity of this enzyme. Compounds were prepared in DMSO as...


US Patent US10787438 (2020)

More data for this
Ligand-Target Pair
Ketohexokinase (KHK) Isoform C


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | US10787438, Example 24 | ...)
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

GoogleScholar
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)


BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
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