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PubMed code 22196621

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394689
PNG
(CHEMBL2165625)
Show SMILES OP(O)(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1S/C17H20F3N4O4P/c18-17(19,20)14-9-24(10-22-14)13(7-11-3-1-2-4-11)16(25)23-15-6-5-12(8-21-15)29(26,27)28/h5-6,8-11,13H,1-4,7H2,(H,21,23,25)(H2,26,27,28)/t13-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Rattus norvegicus)
BDBM50394684
PNG
(CHEMBL2165615)
Show SMILES CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc2cnc(C)cn2)cn1
Show InChI InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
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n/an/an/an/a 900n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Induction of glucokinase translocation from nucleus to cytoplasm in cryopreserved rat hepatocytes after 1 hr by Hoechst staining-based fluorescence m...


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394684
PNG
(CHEMBL2165615)
Show SMILES CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc2cnc(C)cn2)cn1
Show InChI InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
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n/an/an/an/a 188n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394690
PNG
(CHEMBL2165624)
Show SMILES OS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1S/C17H19F3N4O4S/c18-17(19,20)14-9-24(10-22-14)13(7-11-3-1-2-4-11)16(25)23-15-6-5-12(8-21-15)29(26,27)28/h5-6,8-11,13H,1-4,7H2,(H,21,23,25)(H,26,27,28)/t13-/m0/s1
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n/an/an/an/a 2.49E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394681
PNG
(CHEMBL2165620)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
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n/an/an/an/a 90n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Rattus norvegicus)
BDBM50394681
PNG
(CHEMBL2165620)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
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n/an/an/an/a 190n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Induction of glucokinase translocation from nucleus to cytoplasm in cryopreserved rat hepatocytes after 1 hr by Hoechst staining-based fluorescence m...


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394693
PNG
(CHEMBL2165621)
Show SMILES OC(=O)c1cccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-22-14)13(8-11-4-1-2-5-11)16(26)24-15-7-3-6-12(23-15)17(27)28/h3,6-7,9-11,13H,1-2,4-5,8H2,(H,27,28)(H,23,24,26)/t13-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394686
PNG
(CHEMBL2165617)
Show SMILES OC(=O)Cn1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C17H20F3N5O3/c18-17(19,20)13-8-24(10-21-13)12(7-11-3-1-2-4-11)16(28)22-14-5-6-25(23-14)9-15(26)27/h5-6,8,10-12H,1-4,7,9H2,(H,26,27)(H,22,23,28)/t12-/m0/s1
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n/an/an/an/a 1.08E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394691
PNG
(CHEMBL2165623)
Show SMILES OC(=O)Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1S/C19H21F3N4O3/c20-19(21,22)15-10-26(11-24-15)14(7-12-3-1-2-4-12)18(29)25-16-6-5-13(9-23-16)8-17(27)28/h5-6,9-12,14H,1-4,7-8H2,(H,27,28)(H,23,25,29)/t14-/m0/s1
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n/an/an/an/a 565n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394683
PNG
(CHEMBL2165616)
Show SMILES CN(C)C(=O)c1cnc(Oc2cc(cc3oc(C)cc23)C(=O)Nc2cnc(C)cn2)cn1
Show InChI InChI=1S/C22H20N6O4/c1-12-8-25-19(10-23-12)27-21(29)14-6-17-15(5-13(2)31-17)18(7-14)32-20-11-24-16(9-26-20)22(30)28(3)4/h5-11H,1-4H3,(H,25,27,29)
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n/an/an/an/a 212n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394685
PNG
(CHEMBL2165618)
Show SMILES OC(=O)c1cnc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)cn1
Show InChI InChI=1S/C17H18F3N5O3/c18-17(19,20)13-8-25(9-23-13)12(5-10-3-1-2-4-10)15(26)24-14-7-21-11(6-22-14)16(27)28/h6-10,12H,1-5H2,(H,27,28)(H,22,24,26)/t12-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394688
PNG
(CHEMBL2165626)
Show SMILES FC(F)(F)c1cn(cn1)[C@@H](CC1CCCC1)C(=O)Nc1ccc(cn1)-c1nnn[nH]1
Show InChI InChI=1S/C18H19F3N8O/c19-18(20,21)14-9-29(10-23-14)13(7-11-3-1-2-4-11)17(30)24-15-6-5-12(8-22-15)16-25-27-28-26-16/h5-6,8-11,13H,1-4,7H2,(H,22,24,30)(H,25,26,27,28)/t13-/m0/s1
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n/an/an/an/a 284n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Rattus norvegicus)
BDBM50394682
PNG
(CHEMBL2165619)
Show SMILES Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1S/C18H21F3N4O/c1-12-6-7-16(22-9-12)24-17(26)14(8-13-4-2-3-5-13)25-10-15(23-11-25)18(19,20)21/h6-7,9-11,13-14H,2-5,8H2,1H3,(H,22,24,26)/t14-/m0/s1
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n/an/an/an/a 153n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of glucokinase in rat INS-1 cells assessed as stimulation of glucose-induced insulin secretion


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394682
PNG
(CHEMBL2165619)
Show SMILES Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1S/C18H21F3N4O/c1-12-6-7-16(22-9-12)24-17(26)14(8-13-4-2-3-5-13)25-10-15(23-11-25)18(19,20)21/h6-7,9-11,13-14H,2-5,8H2,1H3,(H,22,24,26)/t14-/m0/s1
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n/an/an/an/a 114n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Rattus norvegicus)
BDBM50394681
PNG
(CHEMBL2165620)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
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n/an/an/an/a 6.90E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of glucokinase in rat INS-1 cells assessed as stimulation of glucose-induced insulin secretion


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394687
PNG
(CHEMBL2165627)
Show SMILES OC(=O)C(=O)Nc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1S/C19H20F3N5O4/c20-19(21,22)14-9-27(10-24-14)13(7-11-3-1-2-4-11)16(28)26-15-6-5-12(8-23-15)25-17(29)18(30)31/h5-6,8-11,13H,1-4,7H2,(H,25,29)(H,30,31)(H,23,26,28)/t13-/m0/s1
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n/an/an/an/a 456n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50394692
PNG
(CHEMBL2165622)
Show SMILES OC(=O)c1ccnc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-8-12(17(27)28)5-6-22-15/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%