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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50047475   
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))
BDBM50169457
PNG
(CHEMBL3805652)
Show SMILES COc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cccc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1/C24H19NO3/c1-27-21-12-6-11-20(16-21)23-22(25-24(26)28-23)19-10-5-9-18(15-19)14-13-17-7-3-2-4-8-17/h2-12,15-16,22-23H,1H3,(H,25,26)/t22-,23-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>3.00E+4n/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Agonist activity at human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as induction of Ca2+ re...


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169480
PNG
(CHEMBL3805340)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cccc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1/C23H16FNO2/c24-20-11-5-10-19(15-20)22-21(25-23(26)27-22)18-9-4-8-17(14-18)13-12-16-6-2-1-3-7-16/h1-11,14-15,21-22H,(H,25,26)/t21-,22-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>3.00E+4n/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Agonist activity at human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as induction of Ca2+ re...


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169544
PNG
(CHEMBL3805655)
Show SMILES O=C1N[C@@H]([C@H](O1)c1ccccc1)c1cc(ccn1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C26H30N8O3/c1-18-16-31(11-13-36-18)17-24(35)33-9-7-32(8-10-33)20-5-2-4-19(14-20)21-15-23-29-25(22-6-3-12-37-22)30-34(23)26(27)28-21/h2-6,12,14-15,18H,7-11,13,16-17H2,1H3,(H2,27,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>3.00E+3n/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Agonist activity at human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as induction of Ca2+ re...


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169542
PNG
(CHEMBL3804846)
Show SMILES Fc1ccc(F)c(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C24H27N7O2/c25-24-26-20(16-22-27-23(28-31(22)24)21-5-2-12-33-21)17-3-1-4-19(15-17)29-8-6-18(7-9-29)30-10-13-32-14-11-30/h1-5,12,15-16,18H,6-11,13-14H2,(H2,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
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Patents

PubMed
n/an/an/an/a>3.00E+4n/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Agonist activity at human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as induction of Ca2+ re...


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169541
PNG
(CHEMBL3805542)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C24H27N7O3/c1-2-3-13-34-24(32)30-11-9-29(10-12-30)18-7-4-6-17(15-18)19-16-21-27-22(20-8-5-14-33-20)28-31(21)23(25)26-19/h4-8,14-16H,2-3,9-13H2,1H3,(H2,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>3.00E+4n/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Agonist activity at human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as induction of Ca2+ re...


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair