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BDBM50443085 AFQ056::MAVOGLURANT::Mavoglurant

SMILES: COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1

InChI Key: InChIKey=ZFPZEYHRWGMJCV-ZHALLVOQSA-N

Data: 2 KI  2 IC50

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 50443085   
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))
BDBM50443085
PNG
(AFQ056 | MAVOGLURANT | Mavoglurant)
Show SMILES COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1 |r|
Show InChI InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
PDB
PubMed
5.60n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from mGluR5 StaR domain (569 to 836 residues) (unknown origin) expressed in HEK293 cell membranes


Bioorg Med Chem Lett 26: 484-94 (2016)


BindingDB Entry DOI: 10.7270/Q21C1ZQ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50443085
PNG
(AFQ056 | MAVOGLURANT | Mavoglurant)
Show SMILES COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1 |r|
Show InChI InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
PDB
PubMed
10n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50443085
PNG
(AFQ056 | MAVOGLURANT | Mavoglurant)
Show SMILES COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1 |r|
Show InChI InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 72n/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium m...


Bioorg Med Chem Lett 23: 6370-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.059
BindingDB Entry DOI: 10.7270/Q2W37XRD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50443085
PNG
(AFQ056 | MAVOGLURANT | Mavoglurant)
Show SMILES COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1 |r|
Show InChI InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 10n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phospha...


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)