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SMILES: Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1

InChI Key: InChIKey=HQSAJPPYHDESIU-UHFFFAOYSA-N

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 = 107244   
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


(Rattus norvegicus (Rat))
BDBM107244
PNG
(US8598345, 200 | US8598345, Table 1-30/2-4)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
Show InChI InChI=1S/C14H11N5O2S/c1-9-7-22-14(18-9)19-13(20)12-4-10(2-3-17-12)21-11-5-15-8-16-6-11/h2-8H,1H3,(H,18,19,20)
PDB
MMDB

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Similars

US Patent
n/an/a 181n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
mGluR5 activity was determined in a cell-based assay.


US Patent US8598345 (2013)


BindingDB Entry DOI: 10.7270/Q2RR1WX8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM107244
PNG
(US8598345, 200 | US8598345, Table 1-30/2-4)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
Show InChI InChI=1S/C14H11N5O2S/c1-9-7-22-14(18-9)19-13(20)12-4-10(2-3-17-12)21-11-5-15-8-16-6-11/h2-8H,1H3,(H,18,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 65n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
mGluR5 activity was determined in a cell-based assay.


US Patent US8598345 (2013)


BindingDB Entry DOI: 10.7270/Q2RR1WX8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM107244
PNG
(US8598345, 200 | US8598345, Table 1-30/2-4)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
Show InChI InChI=1S/C14H11N5O2S/c1-9-7-22-14(18-9)19-13(20)12-4-10(2-3-17-12)21-11-5-15-8-16-6-11/h2-8H,1H3,(H,18,19,20)
PDB
MMDB

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Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...


J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM107244
PNG
(US8598345, 200 | US8598345, Table 1-30/2-4)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
Show InChI InChI=1S/C14H11N5O2S/c1-9-7-22-14(18-9)19-13(20)12-4-10(2-3-17-12)21-11-5-15-8-16-6-11/h2-8H,1H3,(H,18,19,20)
PDB
MMDB

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Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...


J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM107244
PNG
(US8598345, 200 | US8598345, Table 1-30/2-4)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
Show InChI InChI=1S/C14H11N5O2S/c1-9-7-22-14(18-9)19-13(20)12-4-10(2-3-17-12)21-11-5-15-8-16-6-11/h2-8H,1H3,(H,18,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<100n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...


J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair