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BDBM50442525 CHEMBL2440659::US8796295, Table 2: Compound: 1

SMILES: Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1

InChI Key: InChIKey=AXVLPJHYYFHCHK-UHFFFAOYSA-N

Data: 1 KI  4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50442525   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50442525
PNG
(CHEMBL2440659 | US8796295, Table 2: Compound: 1)
Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)
PDB
MMDB

KEGG

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
6.80n/an/an/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor allosteric binding site (unknown origin)


Bioorg Med Chem Lett 23: 5779-85 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.001
BindingDB Entry DOI: 10.7270/Q2X92CSQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50442525
PNG
(CHEMBL2440659 | US8796295, Table 2: Compound: 1)
Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 23n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, ...


US Patent US8796295 (2014)


BindingDB Entry DOI: 10.7270/Q2542M8B
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50442525
PNG
(CHEMBL2440659 | US8796295, Table 2: Compound: 1)
Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 49n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Allosteric modulation of human mGlu5 receptor expressed in HEK cells assessed as effect on glutamate-induced calcium mobilization


Bioorg Med Chem Lett 23: 5779-85 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.001
BindingDB Entry DOI: 10.7270/Q2X92CSQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50442525
PNG
(CHEMBL2440659 | US8796295, Table 2: Compound: 1)
Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 25n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, ...


US Patent US8796295 (2014)


BindingDB Entry DOI: 10.7270/Q2542M8B
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50442525
PNG
(CHEMBL2440659 | US8796295, Table 2: Compound: 1)
Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 26n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of mGluR5 (unknown origin)


Drug Metab Dispos 40: 1834-45 (2012)


Article DOI: 10.1124/dmd.112.046136
BindingDB Entry DOI: 10.7270/Q26H4K3J
More data for this
Ligand-Target Pair