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Compile Data Set for Download or QSAR

Found 128 hits with Last Name = 'raymer' and Initial = 'b'   
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
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507312
PNG
(CHEMBL4525277)
Show SMILES Cc1ccc2c(noc2c1)N1CCN(CC1)C(=O)N([C@@H]1CCCNC1)c1nccc2ccccc12
Show InChI InChI=1S/C27H30N6O2/c1-19-8-9-23-24(17-19)35-30-26(23)31-13-15-32(16-14-31)27(34)33(21-6-4-11-28-18-21)25-22-7-3-2-5-20(22)10-12-29-25/h2-3,5,7-10,12,17,21,28H,4,6,11,13-16,18H2,1H3/t21-/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275437
PNG
(CHEMBL4129620)
Show SMILES O=C(N([C@@H]1CCCNC1)c1nccc2ccccc12)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H25N3O/c31-27(23-14-12-21(13-15-23)20-7-2-1-3-8-20)30(24-10-6-17-28-19-24)26-25-11-5-4-9-22(25)16-18-29-26/h1-5,7-9,11-16,18,24,28H,6,10,17,19H2/t24-/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507304
PNG
(CHEMBL4534859)
Show SMILES O=C(N([C@@H]1CCCNC1)c1nccc2ccccc12)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C26H30N4O/c31-26(29-17-13-21(14-18-29)20-7-2-1-3-8-20)30(23-10-6-15-27-19-23)25-24-11-5-4-9-22(24)12-16-28-25/h1-5,7-9,11-12,16,21,23,27H,6,10,13-15,17-19H2/t23-/m1/s1
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4.10E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507305
PNG
(CHEMBL4560206)
Show SMILES Cn1ccc2ccnc(N([C@@H]3CCCNC3)C(=O)N3CCC(CC3)c3ccccc3)c12
Show InChI InChI=1S/C25H31N5O/c1-28-15-10-21-9-14-27-24(23(21)28)30(22-8-5-13-26-18-22)25(31)29-16-11-20(12-17-29)19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,20,22,26H,5,8,11-13,16-18H2,1H3/t22-/m1/s1
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5.70E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507313
PNG
(CHEMBL4533299)
Show SMILES Cc1cnc2n(nnc2c1)-c1ccc(CCC(=O)N([C@@H]2CCCNC2)c2ncccc2Cl)nc1
Show InChI InChI=1S/C24H25ClN8O/c1-16-12-21-24(29-13-16)33(31-30-21)19-8-6-17(28-15-19)7-9-22(34)32(18-4-2-10-26-14-18)23-20(25)5-3-11-27-23/h3,5-6,8,11-13,15,18,26H,2,4,7,9-10,14H2,1H3/t18-/m1/s1
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5.90E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507307
PNG
(CHEMBL4456204)
Show SMILES O=C(N([C@@H]1CCCNC1)c1nccc2ccccc12)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C25H29N5O/c31-25(29-17-15-28(16-18-29)21-8-2-1-3-9-21)30(22-10-6-13-26-19-22)24-23-11-5-4-7-20(23)12-14-27-24/h1-5,7-9,11-12,14,22,26H,6,10,13,15-19H2/t22-/m1/s1
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9.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507306
PNG
(CHEMBL4527910)
Show SMILES Cc1cccnc1N([C@@H]1CCCNC1)C(=O)N1CCC(CC1)c1ccccc1F
Show InChI InChI=1S/C23H29FN4O/c1-17-6-4-13-26-22(17)28(19-7-5-12-25-16-19)23(29)27-14-10-18(11-15-27)20-8-2-3-9-21(20)24/h2-4,6,8-9,13,18-19,25H,5,7,10-12,14-16H2,1H3/t19-/m1/s1
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9.80E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275436
PNG
(CHEMBL4128250)
Show SMILES COc1ccc(CCC(=O)N([C@@H]2CCCNC2)c2nccc3ccccc23)cc1
Show InChI InChI=1S/C24H27N3O2/c1-29-21-11-8-18(9-12-21)10-13-23(28)27(20-6-4-15-25-17-20)24-22-7-3-2-5-19(22)14-16-26-24/h2-3,5,7-9,11-12,14,16,20,25H,4,6,10,13,15,17H2,1H3/t20-/m1/s1
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1.30E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507311
PNG
(CHEMBL4446635)
Show SMILES Clc1cccnc1N([C@@H]1CCCNC1)C(=O)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C22H27ClN4O/c23-20-9-5-13-25-21(20)27(19-8-4-12-24-16-19)22(28)26-14-10-18(11-15-26)17-6-2-1-3-7-17/h1-3,5-7,9,13,18-19,24H,4,8,10-12,14-16H2/t19-/m1/s1
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1.43E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507310
PNG
(CHEMBL4574496)
Show SMILES Clc1cccnc1N([C@@H]1CCCNC1)C(=O)CCc1ccc(cc1)-n1nnc2cccnc12
Show InChI InChI=1S/C24H24ClN7O/c25-20-5-2-14-27-23(20)31(19-4-1-13-26-16-19)22(33)12-9-17-7-10-18(11-8-17)32-24-21(29-30-32)6-3-15-28-24/h2-3,5-8,10-11,14-15,19,26H,1,4,9,12-13,16H2/t19-/m1/s1
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1.81E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507303
PNG
(CHEMBL4469712)
Show SMILES Cc1nccnc1N([C@@H]1CCCNC1)C(=O)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C22H29N5O/c1-17-21(25-13-12-24-17)27(20-8-5-11-23-16-20)22(28)26-14-9-19(10-15-26)18-6-3-2-4-7-18/h2-4,6-7,12-13,19-20,23H,5,8-11,14-16H2,1H3/t20-/m1/s1
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2.48E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507309
PNG
(CHEMBL4566239)
Show SMILES Cc1cccnc1N([C@@H]1CCCNC1)C(=O)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C23H30N4O/c1-18-7-5-14-25-22(18)27(21-10-6-13-24-17-21)23(28)26-15-11-20(12-16-26)19-8-3-2-4-9-19/h2-5,7-9,14,20-21,24H,6,10-13,15-17H2,1H3/t21-/m1/s1
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>2.50E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507308
PNG
(CHEMBL4554909)
Show SMILES Cc1cccnc1N([C@@H]1CCCNC1)C(=O)N1CCC(CC1)c1cnn2cccnc12
Show InChI InChI=1S/C23H29N7O/c1-17-5-2-10-25-21(17)30(19-6-3-9-24-15-19)23(31)28-13-7-18(8-14-28)20-16-27-29-12-4-11-26-22(20)29/h2,4-5,10-12,16,18-19,24H,3,6-9,13-15H2,1H3/t19-/m1/s1
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>4.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
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

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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

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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

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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))
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

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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

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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))
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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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))
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

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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
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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

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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

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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))
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

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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))
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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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))
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

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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))
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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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))
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

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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))
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

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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))
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

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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

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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Inc

US Patent


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


US Patent US10174007 (2019)


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

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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

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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
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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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)


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

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n/an/a 5.5n/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))
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

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n/an/a 6.80n/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))
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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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)


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

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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)

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

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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)


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

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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)


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

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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
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))
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
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))
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
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
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