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BDBM50172136 4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-carboxylic acid benzyl ester::CHEMBL194197

SMILES: O=C(OCc1ccccc1)N1CCC(=CC1)C#Cc1ccccn1

InChI Key: InChIKey=DMSBEPZHOCQFNA-UHFFFAOYSA-N

Data: 1 KI  2 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 3 hits for monomerid = 50172136   
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


(Rattus norvegicus (Rat))
BDBM50172136
PNG
(4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-ca...)
Show SMILES O=C(OCc1ccccc1)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C20H18N2O2/c23-20(24-16-18-6-2-1-3-7-18)22-14-11-17(12-15-22)9-10-19-8-4-5-13-21-19/h1-8,11,13H,12,14-16H2
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
0.830n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50172136
PNG
(4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-ca...)
Show SMILES O=C(OCc1ccccc1)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C20H18N2O2/c23-20(24-16-18-6-2-1-3-7-18)22-14-11-17(12-15-22)9-10-19-8-4-5-13-21-19/h1-8,11,13H,12,14-16H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172136
PNG
(4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-ca...)
Show SMILES O=C(OCc1ccccc1)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C20H18N2O2/c23-20(24-16-18-6-2-1-3-7-18)22-14-11-17(12-15-22)9-10-19-8-4-5-13-21-19/h1-8,11,13H,12,14-16H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Ca+2 flux mediated by human mGlu5 receptor expressed in Ltk cells using fura-2 dye


Bioorg Med Chem Lett 15: 4589-93 (2005)

More data for this
Ligand-Target Pair