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BDBM50172118 2-[1-(Toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyridin-4-ylethynyl]-pyridine::CHEMBL194538

SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC(=CC1)C#Cc1ccccn1

InChI Key: InChIKey=GJRYMBBDUMASOC-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 = 50172118   
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))
BDBM50172118
PNG
(2-[1-(Toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyrid...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC(=CC1)C#Cc1ccccn1 |c:14|
Show InChI InChI=1S/C19H18N2O2S/c1-16-5-9-19(10-6-16)24(22,23)21-14-11-17(12-15-21)7-8-18-4-2-3-13-20-18/h2-6,9-11,13H,12,14-15H2,1H3
PDB
MMDB

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B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
12n/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)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50172118
PNG
(2-[1-(Toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyrid...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC(=CC1)C#Cc1ccccn1 |c:14|
Show InChI InChI=1S/C19H18N2O2S/c1-16-5-9-19(10-6-16)24(22,23)21-14-11-17(12-15-21)7-8-18-4-2-3-13-20-18/h2-6,9-11,13H,12,14-15H2,1H3
PDB
MMDB

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PC cid
PC sid
UniChem
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)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50172118
PNG
(2-[1-(Toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyrid...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC(=CC1)C#Cc1ccccn1 |c:14|
Show InChI InChI=1S/C19H18N2O2S/c1-16-5-9-19(10-6-16)24(22,23)21-14-11-17(12-15-21)7-8-18-4-2-3-13-20-18/h2-6,9-11,13H,12,14-15H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.90n/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)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair