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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'gorgoglione' and Initial = 'm'   
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
Ketohexokinase


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149291
PNG
(CHEMBL3770609)
Show SMILES CCOc1ncccc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-2-20-11-9(4-3-7-14-11)5-6-13(19,12(17)18)8-10(15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)/t13-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149290
PNG
(CHEMBL3771175)
Show SMILES CCOc1ncccc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C13H17NO6/c1-2-20-11-9(4-3-7-14-11)5-6-13(19,12(17)18)8-10(15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)
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n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Rattus norvegicus)
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in rat hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149291
PNG
(CHEMBL3770609)
Show SMILES CCOc1ncccc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-2-20-11-9(4-3-7-14-11)5-6-13(19,12(17)18)8-10(15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)/t13-/s2
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n/an/a 126n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Rattus norvegicus)
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in rat hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149290
PNG
(CHEMBL3771175)
Show SMILES CCOc1ncccc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C13H17NO6/c1-2-20-11-9(4-3-7-14-11)5-6-13(19,12(17)18)8-10(15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149289
PNG
(CHEMBL3770497)
Show SMILES CCOc1ncc(C)cc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C14H19NO6/c1-3-21-12-10(6-9(2)8-15-12)4-5-14(20,13(18)19)7-11(16)17/h6,8,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,19)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149289
PNG
(CHEMBL3770497)
Show SMILES CCOc1ncc(C)cc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C14H19NO6/c1-3-21-12-10(6-9(2)8-15-12)4-5-14(20,13(18)19)7-11(16)17/h6,8,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,19)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Mus musculus)
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in mouse hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Mus musculus)
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in mouse hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149236
PNG
(CHEMBL3770370)
Show SMILES COc1ncc(C)cc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)
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n/an/a 316n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149291
PNG
(CHEMBL3770609)
Show SMILES CCOc1ncccc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-2-20-11-9(4-3-7-14-11)5-6-13(19,12(17)18)8-10(15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)/t13-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
PDB
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n/an/a 316n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149293
PNG
(CHEMBL3770675)
Show SMILES CC(C)Oc1ncccc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C14H19NO6/c1-9(2)21-12-10(4-3-7-15-12)5-6-14(20,13(18)19)8-11(16)17/h3-4,7,9,20H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149293
PNG
(CHEMBL3770675)
Show SMILES CC(C)Oc1ncccc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C14H19NO6/c1-9(2)21-12-10(4-3-7-15-12)5-6-14(20,13(18)19)8-11(16)17/h3-4,7,9,20H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)
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n/an/a 330n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149291
PNG
(CHEMBL3770609)
Show SMILES CCOc1ncccc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-2-20-11-9(4-3-7-14-11)5-6-13(19,12(17)18)8-10(15)16/h3-4,7,19H,2,5-6,8H2,1H3,(H,15,16)(H,17,18)/t13-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Ketohexokinase


(Rattus norvegicus)
BDBM50241178
PNG
(CHEMBL4070442)
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Pfizer Inc.

Curated by ChEMBL




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


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
PDB
MMDB

KEGG

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Pfizer Inc.

Curated by ChEMBL




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


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
PDB
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Pfizer Inc.

Curated by ChEMBL




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)
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149294
PNG
(CHEMBL3769578)
Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1 |r|
Show InChI InChI=1/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/s2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241178
PNG
(CHEMBL4070442)
PDB
MMDB

KEGG

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n/an/a 450n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149294
PNG
(CHEMBL3769578)
Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1 |r|
Show InChI InChI=1/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/s2
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n/an/a 501n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Ketohexokinase


(Rattus norvegicus)
BDBM50241178
PNG
(CHEMBL4070442)
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n/an/a 501n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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n/an/a 501n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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n/an/a 510n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349755
PNG
(CHEMBL1809182 | US8822447, 50 | US9771375, Example...)
Show SMILES CCc1nn(-c2ccccc2)c2cc(ccc12)N1CC2CNCC2C1
Show InChI InChI=1S/C21H24N4/c1-2-20-19-9-8-18(24-13-15-11-22-12-16(15)14-24)10-21(19)25(23-20)17-6-4-3-5-7-17/h3-10,15-16,22H,2,11-14H2,1H3
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n/an/a 590n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
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n/an/a 640n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
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n/an/a 646n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149236
PNG
(CHEMBL3770370)
Show SMILES COc1ncc(C)cc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)
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n/an/a 650n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241195
PNG
(CHEMBL4063606)
PDB
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KEGG

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n/an/a 670n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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


(Homo sapiens (Human))
BDBM50241195
PNG
(CHEMBL4063606)
PDB
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KEGG

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n/an/a 676n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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n/an/a 740n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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n/an/a 794n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149215
PNG
(CHEMBL3769514)
Show SMILES CC(C)(C)c1ccc(CCC(O)(CC(O)=O)C(O)=O)cc1
Show InChI InChI=1/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)
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n/an/a 794n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149215
PNG
(CHEMBL3769514)
Show SMILES CC(C)(C)c1ccc(CCC(O)(CC(O)=O)C(O)=O)cc1
Show InChI InChI=1/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)
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n/an/a 800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241197
PNG
(CHEMBL4072209)
PDB
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KEGG

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n/an/a 1.03E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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


(Homo sapiens (Human))
BDBM50241209
PNG
(CHEMBL4101660)
PDB
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KEGG

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n/an/a 1.48E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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


(Homo sapiens (Human))
BDBM50241209
PNG
(CHEMBL4101660)
PDB
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KEGG

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n/an/a 1.59E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149233
PNG
(CHEMBL3769911)
Show SMILES COc1ccc(C)cc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C14H18O6/c1-9-3-4-11(20-2)10(7-9)5-6-14(19,13(17)18)8-12(15)16/h3-4,7,19H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
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n/an/a 1.59E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149233
PNG
(CHEMBL3769911)
Show SMILES COc1ccc(C)cc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C14H18O6/c1-9-3-4-11(20-2)10(7-9)5-6-14(19,13(17)18)8-12(15)16/h3-4,7,19H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
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n/an/a 1.65E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149247
PNG
(CHEMBL3769766)
Show SMILES COc1ncccc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C12H15NO6/c1-19-10-8(3-2-6-13-10)4-5-12(18,11(16)17)7-9(14)15/h2-3,6,18H,4-5,7H2,1H3,(H,14,15)(H,16,17)
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n/an/a 3.16E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149247
PNG
(CHEMBL3769766)
Show SMILES COc1ncccc1CCC(O)(CC(O)=O)C(O)=O
Show InChI InChI=1/C12H15NO6/c1-19-10-8(3-2-6-13-10)4-5-12(18,11(16)17)7-9(14)15/h2-3,6,18H,4-5,7H2,1H3,(H,14,15)(H,16,17)
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n/an/a 3.37E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 3


(Homo sapiens (Human))
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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n/an/a 1.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaDC3 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 2


(Homo sapiens (Human))
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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n/an/a 1.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaDC1 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 2


(Homo sapiens (Human))
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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n/an/a 1.32E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaDC1 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 3


(Homo sapiens (Human))
BDBM50149244
PNG
(CHEMBL3771118)
Show SMILES COc1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O |r|
Show InChI InChI=1/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/s2
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n/an/a 1.41E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaDC3 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149294
PNG
(CHEMBL3769578)
Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1 |r|
Show InChI InChI=1/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/s2
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n/an/a 1.58E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Solute carrier family 13 member 5


(Homo sapiens (Human))
BDBM50149294
PNG
(CHEMBL3769578)
Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1 |r|
Show InChI InChI=1/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/s2
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n/an/a 1.62E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method


J Med Chem 59: 1165-75 (2016)


BindingDB Entry DOI: 10.7270/Q2ZW1NRC
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50241200
PNG
(CHEMBL4085228)
PDB
MMDB

KEGG

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n/an/a 1.68E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




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)
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