BDBM319585 US10174007, Example 4::US10787438, Example 4::US10988463, Example 4::US11634410, Example 4

SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1

InChI Key InChIKey=MDUYWDNWFXSMJJ-XWLWVQCSSA-N

Data  1 KI  31 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 319585   

TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataKi:  4.5nMAssay Description:Mixed noncompetitive inhibition of recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  10nMAssay Description:Inhibition of KHK (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  37.3nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  66nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  14nMAssay Description:Inhibition of recombinant His-tagged human KHK expressed in Escherichia coli in presence of NADPHMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  14.2nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  8.40nMAssay 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 ...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  37.3nMAssay Description:Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physiological concentrations of the nat...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetIsoform A of Ketohexokinase (Peripheral)(Homo sapiens (Human))
Pfizer

US Patent
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  66nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  14.2nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  8.40nMAssay 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 ...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  37.3nMAssay Description:Assay C, was performed at high fructose and ATP concentrations, conditions that would be more consistent with physiological concentrations of the nat...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetIsoform A of Ketohexokinase (Peripheral)(Homo sapiens (Human))
Pfizer

US Patent
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  66nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCytochrome P450 2C9(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C8(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of CYP2C8 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2B6(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of CYP2B6 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of CYP1A2 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  10nMAssay Description:Inhibition of 1 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated for...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  28nMAssay Description:Inhibition of recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using 8 mM fructose as substrate preincubated for...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  170nMAssay Description:Inhibition of recombinant human N-terminal His-tagged KHKA expressed in Escherichia coli BL21 (DE3) using 8 mM fructose as substrate preincubated for...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetKetohexokinase(Rattus norvegicus)
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  210nMAssay Description:Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21 (DE3) using 8 mM fructose as substrate preincubated for 30...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  1.10E+4nMAssay Description:Inhibition of PDE10A1 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of human ERGMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2D6(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C19(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50: >1.00E+5nMAssay Description:Inhibition of CYP2C19 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  14.2nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  8.40nMAssay Description: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 prepared ...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  37.3nMAssay Description:Assay C was performed at high fructose and ATP concentrations, conditions that would be more consistent with physiological concentrations of the natu...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  66nMAssay 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 ...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  14.2nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetKetohexokinase(Homo sapiens (Human))
Pfizer

Curated by ChEMBL
LigandPNGBDBM319585(US10174007, Example 4 | US10787438, Example 4 | US...)
Affinity DataIC50:  8.40nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails US Patent