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BDBM174252 US9688669, Example 83

SMILES: Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCCCC1

InChI Key: InChIKey=ZFIIJQZXMNBUBS-VSVVGSIZNA-N

Data: 1 KI  2 EC50

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 3 hits for monomerid = 174252   
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))
BDBM174252
PNG
(US9688669, Example 83)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCCCC1 |r|
Show InChI InChI=1/C22H21FN2O2/c23-19-8-4-7-17(12-19)21-20(25-22(26)27-21)18-11-16(13-24-14-18)10-9-15-5-2-1-3-6-15/h4,7-8,11-15,20-21H,1-3,5-6H2,(H,25,26)/t20-,21-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
47n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174252
PNG
(US9688669, Example 83)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCCCC1 |r|
Show InChI InChI=1/C22H21FN2O2/c23-19-8-4-7-17(12-19)21-20(25-22(26)27-21)18-11-16(13-24-14-18)10-9-15-5-2-1-3-6-15/h4,7-8,11-15,20-21H,1-3,5-6H2,(H,25,26)/t20-,21-/s2
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 49n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174252
PNG
(US9688669, Example 83)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCCCC1 |r|
Show InChI InChI=1/C22H21FN2O2/c23-19-8-4-7-17(12-19)21-20(25-22(26)27-21)18-11-16(13-24-14-18)10-9-15-5-2-1-3-6-15/h4,7-8,11-15,20-21H,1-3,5-6H2,(H,25,26)/t20-,21-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 49n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at human mGluR5A expressed in HEK293(ZF) cells co-expressing rat glutamate-aspartate transporter assessed as ...


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair