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Compile Data Set for Download or QSAR

Found 5 hits of ic50 data for polymerid = 50007410   
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


(Rattus norvegicus)
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Rattus norvegicus)
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Terns Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat KHK


J Med Chem 63: 5031-5073 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01701
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Rattus norvegicus)
BDBM50241178
PNG
(CHEMBL4070442)
Show SMILES C[C@]1(O)CCN(C1)c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H](O)[C@@H](O)C1
Show InChI InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1
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n/an/a 501n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Rattus norvegicus)
BDBM50241195
PNG
(CHEMBL4063606)
Show SMILES C[C@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1S/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/m0/s1
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n/an/a 640n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
Ketohexokinase


(Rattus norvegicus)
BDBM50241195
PNG
(CHEMBL4063606)
Show SMILES C[C@]1(O)CCN(C1)c1c(C#N)c(nc2cc[nH]c12)C(F)(F)F
Show InChI InChI=1S/C14H13F3N4O/c1-13(22)3-5-21(7-13)11-8(6-18)12(14(15,16)17)20-9-2-4-19-10(9)11/h2,4,19,22H,3,5,7H2,1H3/t13-/m0/s1
PDB

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Article
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n/an/a 646n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins fol...


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair