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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 401.4
BDBM136037

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 5


(Homo sapiens (Human))
BDBM136037
PNG
(US8853203, 88d | US9650377, Example 88d)
Show SMILES O=C1CN=C(C=C2N1CCc1c(cccc21)-c1cncs1)n1cnc(c1)C1CC1 |c:3,5|
Show InChI InChI=1S/C22H19N5OS/c28-22-10-24-21(26-11-18(25-12-26)14-4-5-14)8-19-16-2-1-3-17(20-9-23-13-29-20)15(16)6-7-27(19)22/h1-3,8-9,11-14H,4-7,10H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

US Patent
n/an/a 31n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Activity of compounds of the present invention with respect to mGluR1 antagonism was examined by an assay based on measurements of L-glutamate induce...


US Patent US9650377 (2017)


BindingDB Entry DOI: 10.7270/Q2G73GT2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM136037
PNG
(US8853203, 88d | US9650377, Example 88d)
Show SMILES O=C1CN=C(C=C2N1CCc1c(cccc21)-c1cncs1)n1cnc(c1)C1CC1 |c:3,5|
Show InChI InChI=1S/C22H19N5OS/c28-22-10-24-21(26-11-18(25-12-26)14-4-5-14)8-19-16-2-1-3-17(20-9-23-13-29-20)15(16)6-7-27(19)22/h1-3,8-9,11-14H,4-7,10H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

US Patent
n/an/a 31n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calc...


US Patent US8853203 (2014)


BindingDB Entry DOI: 10.7270/Q2MP520T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM136037
PNG
(US8853203, 88d | US9650377, Example 88d)
Show SMILES O=C1CN=C(C=C2N1CCc1c(cccc21)-c1cncs1)n1cnc(c1)C1CC1 |c:3,5|
Show InChI InChI=1S/C22H19N5OS/c28-22-10-24-21(26-11-18(25-12-26)14-4-5-14)8-19-16-2-1-3-17(20-9-23-13-29-20)15(16)6-7-27(19)22/h1-3,8-9,11-14H,4-7,10H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a>2.00E+3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calc...


US Patent US9650377 (2017)


BindingDB Entry DOI: 10.7270/Q2G73GT2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM136037
PNG
(US8853203, 88d | US9650377, Example 88d)
Show SMILES O=C1CN=C(C=C2N1CCc1c(cccc21)-c1cncs1)n1cnc(c1)C1CC1 |c:3,5|
Show InChI InChI=1S/C22H19N5OS/c28-22-10-24-21(26-11-18(25-12-26)14-4-5-14)8-19-16-2-1-3-17(20-9-23-13-29-20)15(16)6-7-27(19)22/h1-3,8-9,11-14H,4-7,10H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a>2.00E+3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Activity of compounds of the present invention was examined by determination to what extent the glutamate-induced elevation of the intracellular calc...


US Patent US8853203 (2014)


BindingDB Entry DOI: 10.7270/Q2MP520T
More data for this
Ligand-Target Pair