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Compile Data Set for Download or QSAR

Found 1171 hits with Last Name = 'ceccarelli' and Initial = 'sm'   
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
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197090
PNG
(CHEMBL3970105)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=S)o3)c(-c3ccccc3)c2c1
PDB

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7n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197093
PNG
(CHEMBL3959018)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2c1
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11n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197092
PNG
(CHEMBL3947458)
Show SMILES CC(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
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12n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197087
PNG
(CHEMBL3950316)
Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1
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13n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197086
PNG
(CHEMBL3971182)
Show SMILES OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1-c1ccccc1)N1CCCCC1
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16n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197088
PNG
(CHEMBL3979347)
Show SMILES CC(C)c1cccc(c1)-c1c(C(O)=O)c(nc2ccc(Cl)cc12)N(C)C
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16n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197089
PNG
(CHEMBL3889982)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1
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20n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197094
PNG
(CHEMBL3941588)
Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1
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22n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201488
PNG
(CHEMBL239608 | N-(3-bromophenyl)-2-oxo-2,3-dihydro...)
Show SMILES Brc1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)c1
Show InChI InChI=1S/C14H9BrN2O3/c15-8-3-1-4-9(7-8)16-13(18)10-5-2-6-11-12(10)17-14(19)20-11/h1-7H,(H,16,18)(H,17,19)
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56n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201496
PNG
(CHEMBL239592 | N-(3-chlorophenyl)-2-oxo-2,3-dihydr...)
Show SMILES Clc1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)c1
Show InChI InChI=1S/C14H9ClN2O3/c15-8-3-1-4-9(7-8)16-13(18)10-5-2-6-11-12(10)17-14(19)20-11/h1-7H,(H,16,18)(H,17,19)
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68n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197093
PNG
(CHEMBL3959018)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2c1
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86n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50197091
PNG
(CHEMBL1738980)
Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
PDB
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93n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201484
PNG
(CHEMBL396691 | N-(6-methylpyridin-2-yl)-2-oxo-2,3-...)
Show SMILES Cc1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)n1
Show InChI InChI=1S/C14H11N3O3/c1-8-4-2-7-11(15-8)16-13(18)9-5-3-6-10-12(9)17-14(19)20-10/h2-7H,1H3,(H,17,19)(H,15,16,18)
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95n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50197087
PNG
(CHEMBL3950316)
Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1
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100n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197087
PNG
(CHEMBL3950316)
Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1
PDB

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100n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197091
PNG
(CHEMBL1738980)
Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
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105n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201492
PNG
(2-oxo-N-m-tolyl-2,3-dihydrobenzo[d]oxazole-4-carbo...)
Show SMILES Cc1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)c1
Show InChI InChI=1S/C15H12N2O3/c1-9-4-2-5-10(8-9)16-14(18)11-6-3-7-12-13(11)17-15(19)20-12/h2-8H,1H3,(H,16,18)(H,17,19)
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109n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197086
PNG
(CHEMBL3971182)
Show SMILES OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1-c1ccccc1)N1CCCCC1
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120n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197090
PNG
(CHEMBL3970105)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=S)o3)c(-c3ccccc3)c2c1
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133n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Homo sapiens (Human))
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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160n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of CPT2


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
BindingDB Entry DOI: 10.7270/Q29K4CDQ
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197089
PNG
(CHEMBL3889982)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1
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167n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201486
PNG
(CHEMBL391955 | N-(2-methylthiazol-4-yl)-2-oxo-2,3-...)
Show SMILES Cc1nc(NC(=O)c2cccc3oc(=O)[nH]c23)cs1
Show InChI InChI=1S/C12H9N3O3S/c1-6-13-9(5-19-6)14-11(16)7-3-2-4-8-10(7)15-12(17)18-8/h2-5H,1H3,(H,14,16)(H,15,17)
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250n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201480
PNG
(2-oxo-N-(pyridin-2-yl)-2,3-dihydrobenzo[d]oxazole-...)
Show SMILES O=C(Nc1ccccn1)c1cccc2oc(=O)[nH]c12
Show InChI InChI=1S/C13H9N3O3/c17-12(15-10-6-1-2-7-14-10)8-4-3-5-9-11(8)16-13(18)19-9/h1-7H,(H,16,18)(H,14,15,17)
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251n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201490
PNG
(CHEMBL391398 | N-(3-cyanophenyl)-2-oxo-2,3-dihydro...)
Show SMILES O=C(Nc1cccc(c1)C#N)c1cccc2oc(=O)[nH]c12
Show InChI InChI=1S/C15H9N3O3/c16-8-9-3-1-4-10(7-9)17-14(19)11-5-2-6-12-13(11)18-15(20)21-12/h1-7H,(H,17,19)(H,18,20)
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327n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50197092
PNG
(CHEMBL3947458)
Show SMILES CC(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
PDB
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390n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201478
PNG
(CHEMBL239594 | N-(3-chlorophenyl)-2-oxoindoline-7-...)
Show SMILES Clc1cccc(NC(=O)c2cccc3CC(=O)Nc23)c1
Show InChI InChI=1S/C15H11ClN2O2/c16-10-4-2-5-11(8-10)17-15(20)12-6-1-3-9-7-13(19)18-14(9)12/h1-6,8H,7H2,(H,17,20)(H,18,19)
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397n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50197086
PNG
(CHEMBL3971182)
Show SMILES OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1-c1ccccc1)N1CCCCC1
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400n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201494
PNG
(2-oxo-N-(3-(trifluoromethyl)phenyl)-2,3-dihydroben...)
Show SMILES FC(F)(F)c1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)c1
Show InChI InChI=1S/C15H9F3N2O3/c16-15(17,18)8-3-1-4-9(7-8)19-13(21)10-5-2-6-11-12(10)20-14(22)23-11/h1-7H,(H,19,21)(H,20,22)
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485n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197094
PNG
(CHEMBL3941588)
Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1
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500n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197092
PNG
(CHEMBL3947458)
Show SMILES CC(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
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1.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201485
PNG
(CHEMBL245640 | N-(2-methylpyrimidin-4-yl)-2-oxo-2,...)
Show SMILES Cc1nccc(NC(=O)c2cccc3oc(=O)[nH]c23)n1
Show InChI InChI=1S/C13H10N4O3/c1-7-14-6-5-10(15-7)16-12(18)8-3-2-4-9-11(8)17-13(19)20-9/h2-6H,1H3,(H,17,19)(H,14,15,16,18)
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1.97E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201501
PNG
(2-oxo-N-phenyl-2,3-dihydrobenzo[d]oxazole-4-carbox...)
Show SMILES O=C(Nc1ccccc1)c1cccc2oc(=O)[nH]c12
Show InChI InChI=1S/C14H10N2O3/c17-13(15-9-5-2-1-3-6-9)10-7-4-8-11-12(10)16-14(18)19-11/h1-8H,(H,15,17)(H,16,18)
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2.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50197093
PNG
(CHEMBL3959018)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2c1
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2.30E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Homo sapiens (Human))
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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2.80E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of CPT2 in heart mitochondria using carnitine


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
BindingDB Entry DOI: 10.7270/Q29K4CDQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201500
PNG
(CHEMBL239595 | N-(3-chlorophenyl)-3-oxo-3,4-dihydr...)
Show SMILES Clc1cccc(NC(=O)c2cccc3OCC(=O)Nc23)c1
Show InChI InChI=1S/C15H11ClN2O3/c16-9-3-1-4-10(7-9)17-15(20)11-5-2-6-12-14(11)18-13(19)8-21-12/h1-7H,8H2,(H,17,20)(H,18,19)
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2.90E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201479
PNG
(CHEMBL248509 | N-(2-methylpyridin-4-yl)-2-oxo-2,3-...)
Show SMILES Cc1cc(NC(=O)c2cccc3oc(=O)[nH]c23)ccn1
Show InChI InChI=1S/C14H11N3O3/c1-8-7-9(5-6-15-8)16-13(18)10-3-2-4-11-12(10)17-14(19)20-11/h2-7H,1H3,(H,17,19)(H,15,16,18)
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3.10E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201493
PNG
(CHEMBL247890 | N-(4-chlorophenyl)-2-oxo-2,3-dihydr...)
Show SMILES Clc1ccc(NC(=O)c2cccc3oc(=O)[nH]c23)cc1
Show InChI InChI=1S/C14H9ClN2O3/c15-8-4-6-9(7-5-8)16-13(18)10-2-1-3-11-12(10)17-14(19)20-11/h1-7H,(H,16,18)(H,17,19)
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3.80E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201498
PNG
(CHEMBL239602 | N-(3-chlorophenyl)-1H-indole-7-carb...)
Show SMILES Clc1cccc(NC(=O)c2cccc3cc[nH]c23)c1
Show InChI InChI=1S/C15H11ClN2O/c16-11-4-2-5-12(9-11)18-15(19)13-6-1-3-10-7-8-17-14(10)13/h1-9,17H,(H,18,19)
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3.90E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201491
PNG
(CHEMBL239599 | N-(3-chlorophenyl)-2-oxo-2,3-dihydr...)
Show SMILES Clc1cccc(NC(=O)c2cccc3[nH]c(=O)[nH]c23)c1
Show InChI InChI=1S/C14H10ClN3O2/c15-8-3-1-4-9(7-8)16-13(19)10-5-2-6-11-12(10)18-14(20)17-11/h1-7H,(H,16,19)(H2,17,18,20)
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3.90E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201489
PNG
(CHEMBL430387 | N-(3-methoxyphenyl)-2-oxo-2,3-dihyd...)
Show SMILES COc1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)c1
Show InChI InChI=1S/C15H12N2O4/c1-20-10-5-2-4-9(8-10)16-14(18)11-6-3-7-12-13(11)17-15(19)21-12/h2-8H,1H3,(H,16,18)(H,17,19)
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3.90E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50197090
PNG
(CHEMBL3970105)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=S)o3)c(-c3ccccc3)c2c1
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4.10E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Homo sapiens (Human))
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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4.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of CPT2 in liver mitochondria using carnitine


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
BindingDB Entry DOI: 10.7270/Q29K4CDQ
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197088
PNG
(CHEMBL3979347)
Show SMILES CC(C)c1cccc(c1)-c1c(C(O)=O)c(nc2ccc(Cl)cc12)N(C)C
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4.30E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50197089
PNG
(CHEMBL3889982)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1
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9.70E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201495
PNG
(CHEMBL239604 | N-(3-chlorophenyl)-3H-benzo[d][1,2,...)
Show SMILES Clc1cccc(NC(=O)c2cccc3nn[nH]c23)c1
Show InChI InChI=1S/C13H9ClN4O/c14-8-3-1-4-9(7-8)15-13(19)10-5-2-6-11-12(10)17-18-16-11/h1-7H,(H,15,19)(H,16,17,18)
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>1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201483
PNG
(2-acetamido-N-(3-chlorophenyl)benzamide | CHEMBL23...)
Show SMILES CC(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C15H13ClN2O2/c1-10(19)17-14-8-3-2-7-13(14)15(20)18-12-6-4-5-11(16)9-12/h2-9H,1H3,(H,17,19)(H,18,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201487
PNG
(CHEMBL239600 | N-(3-chlorophenyl)-1-methyl-2-oxo-2...)
Show SMILES Cn1c2cccc(C(=O)Nc3cccc(Cl)c3)c2[nH]c1=O
Show InChI InChI=1S/C15H12ClN3O2/c1-19-12-7-3-6-11(13(12)18-15(19)21)14(20)17-10-5-2-4-9(16)8-10/h2-8H,1H3,(H,17,20)(H,18,21)
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>1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201481
PNG
(CHEMBL247080 | N-(3,5-dichlorophenyl)-2-oxo-2,3-di...)
Show SMILES Clc1cc(Cl)cc(NC(=O)c2cccc3oc(=O)[nH]c23)c1
Show InChI InChI=1S/C14H8Cl2N2O3/c15-7-4-8(16)6-9(5-7)17-13(19)10-2-1-3-11-12(10)18-14(20)21-11/h1-6H,(H,17,19)(H,18,20)
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>1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201499
PNG
(CHEMBL393480 | N-(3-chlorophenyl)-3H-benzo[d]imida...)
Show SMILES Clc1cccc(NC(=O)c2cccc3nc[nH]c23)c1
Show InChI InChI=1S/C14H10ClN3O/c15-9-3-1-4-10(7-9)18-14(19)11-5-2-6-12-13(11)17-8-16-12/h1-8H,(H,16,17)(H,18,19)
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>1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50201497
PNG
(CHEMBL247888 | N-(2-chlorophenyl)-2-oxo-2,3-dihydr...)
Show SMILES Clc1ccccc1NC(=O)c1cccc2oc(=O)[nH]c12
Show InChI InChI=1S/C14H9ClN2O3/c15-9-5-1-2-6-10(9)16-13(18)8-4-3-7-11-12(8)17-14(19)20-11/h1-7H,(H,16,18)(H,17,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to mGluR5


Bioorg Med Chem Lett 17: 1302-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.006
BindingDB Entry DOI: 10.7270/Q2H41R3G
More data for this
Ligand-Target Pair
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