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Compile Data Set for Download or QSAR

Found 51 hits of ic50 for UniProtKB: P50053   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518444
PNG
((2S,3R)-2-Methyl-1-[4-[1-(1-methylazetidin-3-yl)py...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(n1)C(F)(F)F)-c1cnn(c1)C1CN(C)C1 |r|
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n/an/a 1.59n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518415
PNG
(6-[1-[1-(2-Hydroxyethyl)-4-piperidyl]pyrazol-4-yl]...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(c1)C1CCN(CCO)CC1 |r|
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n/an/a 3.58n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518442
PNG
(4-[1-(Azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methyl...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(c1)C1CNC1 |r|
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UniProtKB/SwissProt

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n/an/a 3.63n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518418
PNG
(2-[(2S)-2-Methylazetidin-1-yl]-6-[1-(4-piperidyl)p...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(c1)C1CCNCC1 |r|
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n/an/a 3.65n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518445
PNG
(US11124500, Example 36 | [(2R)-1-[4-[1-(1-Methylaz...)
Show SMILES CN1CC(C1)n1cc(cn1)-c1cc(nc(n1)N1CC[C@@H]1CO)C(F)(F)F |r|
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n/an/a 3.98n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518435
PNG
(6-[1-(3-Hydroxy-4-piperidyl)pyrazol-4-yl]-2-[(2S)-...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(c1)C1CCNCC1O |r|
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n/an/a 4.63n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518417
PNG
(6-[1-(2-Hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methy...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(CCO)c1 |r|
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n/an/a 5.23n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518443
PNG
(2-[(2S)-2-Methylazetidin-1-yl]-4-[1-(1-methylazeti...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(c1)C1CN(C)C1 |r|
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n/an/a 5.41n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518413
PNG
(2-[(2S,3R)-3-Hydroxy-2-methyl-azetidin-1-yl]-6-[1-...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(c1)C1CCNCC1 |r|
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n/an/a 6.02n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518432
PNG
(US11124500, Example 24b)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(C[C@H](O)CO)c1 |r|
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n/an/a 6.75n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518430
PNG
(6-[1-(2,3-Dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(CC(O)CO)c1 |r|
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n/an/a 7.29n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


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


BindingDB Entry DOI: 10.7270/Q2VQ35RP
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM319582
PNG
(US10174007, Example 1 | US10787438, Example 1 | US...)
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 |r|
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
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 US10988463 (2021)


BindingDB Entry DOI: 10.7270/Q2SJ1PRS
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518419
PNG
(2-[(2S)-2-Methylazetidin-1-yl]-4-[1-(4-piperidyl)p...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(c1)C1CCNCC1 |r|
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n/an/a 7.69n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518431
PNG
(US11124500, Example 24a)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(C[C@@H](O)CO)c1 |r|
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n/an/a 9.99n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(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
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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)


BindingDB Entry DOI: 10.7270/Q2VQ35RP
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518410
PNG
((2S,3R)-1-[4-[1-(Azetidin-3-yl)pyrazol-4-yl]-6-(tr...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(n1)C(F)(F)F)-c1cnn(c1)C1CNC1 |r|
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n/an/a 11.4n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(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
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n/an/a 12.1n/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)


BindingDB Entry DOI: 10.7270/Q2VQ35RP
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM494880
PNG
(US10988463, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(c(C)c(n1)C12CNCC1C2CC(O)=O)C(F)(F)F
Show InChI InChI=1S/C17H21F3N4O3/c1-7-13(16-6-21-4-10(16)9(16)3-12(26)27)22-15(23-14(7)17(18,19)20)24-5-11(25)8(24)2/h8-11,21,25H,3-6H2,1-2H3,(H,26,27)/t8-,9?,10?,11+,16?/m0/s1
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n/an/a 12.1n/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 US10988463 (2021)


BindingDB Entry DOI: 10.7270/Q2SJ1PRS
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518423
PNG
(6-[1-(Azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methyl...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(c1)C1CNC1 |r|
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n/an/a 13.2n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518412
PNG
(2-[(2R)-2-(Hydroxymethyl)azetidin-1-yl]-6-[1-(4-pi...)
Show SMILES OC[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(c1)C1CCNCC1 |r|
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n/an/a 15.4n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518433
PNG
(2-[(2S)-2-Methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cn[nH]c1 |r|
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n/an/a 16.9n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM463759
PNG
(2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)N1CC[C@H](CC(O)=O)C1
Show InChI InChI=1S/C17H19F3N4O2/c1-10-2-5-24(10)16-12(8-21)13(17(18,19)20)7-14(22-16)23-4-3-11(9-23)6-15(25)26/h7,10-11H,2-6,9H2,1H3,(H,25,26)/t10-,11+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
The intrinsic potency of the compounds may be measured using an enzymatic assay which measures the production of F P. Compounds are prepared in DMSO ...

US Patent US10781212 (2020)


BindingDB Entry DOI: 10.7270/Q2N87DTN
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518420
PNG
((2S,3R)-2-Methyl-1-[4-[1-[(3R)- pyrrolidin-3-yl]py...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(n1)C(F)(F)F)-c1cnn(c1)[C@@H]1CCNC1 |r|
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n/an/a 19.1n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518434
PNG
(2-[(2S)-2-Methylazetidin-1-yl]-6-(1-tetrahydropyra...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(c1)C1CCOCC1 |r|
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n/an/a 22.2n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518406
PNG
(2-[4-[2-[(2S)-2-Methylazetidin-1-yl]-6-(trifluorom...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(CC(=O)N2CCNCC2)c1 |r|
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US Patent
n/an/a 24.2n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518429
PNG
(6-[1-[2-[(3S,4S)-3,4- Dihydroxypyrrolidin-1-yl]-2-...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(CC(=O)N2C[C@H](O)[C@@H](O)C2)c1 |r|
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n/an/a 24.9n/an/an/an/an/an/a


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Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518414
PNG
(2-[(2S)-2-Methylazetidin-1-yl]-6-[1-(1-methyl-4-pi...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(c1)C1CCN(C)CC1 |r|
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TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518421
PNG
((2S,3R)-2-Methyl-1-[4-[1-[(3S)- pyrrolidin-3-yl]py...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(n1)C(F)(F)F)-c1cnn(c1)[C@H]1CCNC1 |r|
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n/an/a 26.7n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518425
PNG
(6-[1-(1-Acetyl-4-piperidyl)pyrazol-4-yl]-2-[(2S)-2...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(c1)C1CCN(CC1)C(C)=O |r|
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n/an/a 29.2n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518422
PNG
(US11124500, Example 16 | [(2R)-1-[4-[1-[(3R)-Pyrro...)
Show SMILES OC[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(c1)[C@@H]1CCNC1 |r|
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TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518428
PNG
(6-[1-[2-[(3R,4R)-3,4- Dihydroxypyrrolidin-1-yl]-2-...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(CC(=O)N2C[C@@H](O)[C@H](O)C2)c1 |r|
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TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518424
PNG
(6-[1-[1-(2-Aminoacetyl)-4-piperidyl]pyrazol-4-yl]-...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(c1)C1CCN(CC1)C(=O)CN |r|
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TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM463760
PNG
(2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(tr...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)N1CC(CC(O)=O)C1
Show InChI InChI=1S/C16H17F3N4O2/c1-9-2-3-23(9)15-11(6-20)12(16(17,18)19)5-13(21-15)22-7-10(8-22)4-14(24)25/h5,9-10H,2-4,7-8H2,1H3,(H,24,25)/t9-/m0/s1
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Eli Lilly and Company

US Patent


Assay Description
The intrinsic potency of the compounds may be measured using an enzymatic assay which measures the production of F P. Compounds are prepared in DMSO ...

US Patent US10781212 (2020)


BindingDB Entry DOI: 10.7270/Q2N87DTN
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518411
PNG
(2-[4-[5-Cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(tr...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(CC(=O)NCCO)c1 |r|
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Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(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
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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)


BindingDB Entry DOI: 10.7270/Q2VQ35RP
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518427
PNG
(2-[4-[5-Cyano-6-[(2S)-2- methylazetidin-1-yl]-4- (...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(CC(=O)N(CCO)CCO)c1 |r|
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n/an/a 39.2n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518441
PNG
(1-[(2S,5R)-2,5-Dimethylpiperazin-1-yl]- 2-[4-[2-[(...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(CC(=O)N2C[C@@H](C)NC[C@@H]2C)c1 |r|
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n/an/a 41.5n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518409
PNG
(US11124500, Example 3 | [(2R)-1-[4-[1-(Azetidin-3-...)
Show SMILES OC[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(c1)C1CNC1 |r|
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n/an/a 45.4n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(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
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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)


BindingDB Entry DOI: 10.7270/Q2VQ35RP
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518436
PNG
(N-(2-Aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(CC(=O)NCCN)c1 |r|
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TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518438
PNG
(2-[4-[2-[(2S)-2-Methylazetidin-1-yl]-6- (trifluoro...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(CC(=O)N2CCNC[C@@H]2C)c1 |r|
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n/an/a 57.8n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM319585
PNG
(US10174007, Example 4 | US10787438, Example 4 | US...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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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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 US10988463 (2021)


BindingDB Entry DOI: 10.7270/Q2SJ1PRS
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM319585
PNG
(US10174007, Example 4 | US10787438, Example 4 | US...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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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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)


BindingDB Entry DOI: 10.7270/Q2VQ35RP
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518439
PNG
(1-(3,3-Dimethylpiperazin-1-yl)-2-[4-[2- [(2S)-2-me...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(CC(=O)N2CCNC(C)(C)C2)c1 |r|
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n/an/a 70.5n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518426
PNG
(2-[(2S)-2-Methylazetidin-1-yl]-6-[1- [2-(4-methylp...)
Show SMILES C[C@H]1CCN1c1nc(cc(c1C#N)C(F)(F)F)-c1cnn(CC(=O)N2CCN(C)CC2)c1 |r|
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n/an/a 81.8n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM319586
PNG
(US10174007, Example 5 | US10787438, Example 5 | US...)
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 |r|
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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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)


BindingDB Entry DOI: 10.7270/Q2VQ35RP
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM319586
PNG
(US10174007, Example 5 | US10787438, Example 5 | US...)
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 |r|
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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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 US10988463 (2021)


BindingDB Entry DOI: 10.7270/Q2SJ1PRS
More data for this
Ligand-Target Pair
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518408
PNG
(US11124500, Example 2 | [(2R)-1-[4-[1-(4-Piperidyl...)
Show SMILES OC[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(c1)C1CCNCC1 |r|
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n/an/a 98.2n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isoform A of Ketohexokinase (Peripheral)


(Homo sapiens (Human))		BDBM518437
PNG
(2-[4-[2-[(2S)-2-Methylazetidin-1-yl]-6- (trifluoro...)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)-c1cnn(CC(=O)N2CCN[C@@H](C)C2)c1 |r|
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n/an/a 103n/an/an/an/an/an/a


TBA

Assay Description
The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2CR5XGZ
More data for this
Ligand-Target Pair
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