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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 398.8
BDBM50122253

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
Metabotropic glutamate receptor 3


(Rattus norvegicus (Rat))
BDBM50122253
PNG
(CHEMBL3617639)
Show SMILES COc1cccc(c1)N1C[C@@H](C)n2nc(COc3ccc(Cl)cn3)cc2C1=O |r|
Show InChI InChI=1S/C20H19ClN4O3/c1-13-11-24(16-4-3-5-17(9-16)27-2)20(26)18-8-15(23-25(13)18)12-28-19-7-6-14(21)10-22-19/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 313n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Rattus norvegicus (Rat))
BDBM50122253
PNG
(CHEMBL3617639)
Show SMILES COc1cccc(c1)N1C[C@@H](C)n2nc(COc3ccc(Cl)cn3)cc2C1=O |r|
Show InChI InChI=1S/C20H19ClN4O3/c1-13-11-24(16-4-3-5-17(9-16)27-2)20(26)18-8-15(23-25(13)18)12-28-19-7-6-14(21)10-22-19/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 316n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50122253
PNG
(CHEMBL3617639)
Show SMILES COc1cccc(c1)N1C[C@@H](C)n2nc(COc3ccc(Cl)cn3)cc2C1=O |r|
Show InChI InChI=1S/C20H19ClN4O3/c1-13-11-24(16-4-3-5-17(9-16)27-2)20(26)18-8-15(23-25(13)18)12-28-19-7-6-14(21)10-22-19/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 5.13E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50122253
PNG
(CHEMBL3617639)
Show SMILES COc1cccc(c1)N1C[C@@H](C)n2nc(COc3ccc(Cl)cn3)cc2C1=O |r|
Show InChI InChI=1S/C20H19ClN4O3/c1-13-11-24(16-4-3-5-17(9-16)27-2)20(26)18-8-15(23-25(13)18)12-28-19-7-6-14(21)10-22-19/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 5.07E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay


J Med Chem 58: 7485-500 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01005
BindingDB Entry DOI: 10.7270/Q2H9970P
More data for this
Ligand-Target Pair