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PubMed code 22148748

Compile data set for download or QSAR
Found 23 hits of Enzyme Inhibition Constant Data   
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))
BDBM50243109
PNG
(5-(2-m-tolylethynyl)pyrimidine | 5-(m-tolylethynyl...)
Show SMILES Cc1cccc(c1)C#Cc1cncnc1
Show InChI InChI=1S/C13H10N2/c1-11-3-2-4-12(7-11)5-6-13-8-14-10-15-9-13/h2-4,7-10H,1H3
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n/an/a 7.5n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu5 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50243108
PNG
(5-(phenylethynyl)pyrimidine | CHEMBL486244)
Show SMILES c1ccc(cc1)C#Cc1cncnc1
Show InChI InChI=1S/C12H8N2/c1-2-4-11(5-3-1)6-7-12-8-13-10-14-9-12/h1-5,8-10H
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n/an/a 486n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu5 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50258439
PNG
(1-(4-bromobenzyl)indoline-2,3-dione | CHEMBL523685...)
Show SMILES Brc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10BrNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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n/an/an/an/a 6.00E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at muscarinic M1 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50305817
PNG
(1-(4-phenoxybenzyl)-5-(trifluoromethoxy)indoline-2...)
Show SMILES FC(F)(F)Oc1ccc2N(Cc3ccc(Oc4ccccc4)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C22H14F3NO4/c23-22(24,25)30-17-10-11-19-18(12-17)20(27)21(28)26(19)13-14-6-8-16(9-7-14)29-15-4-2-1-3-5-15/h1-12H,13H2
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n/an/an/an/a 1.90E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at muscarinic M5 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50388941
PNG
(CHEMBL2063423)
Show SMILES O=NC1[C@@H]2C[C@@]2(Oc2ccccc12)C(=O)Nc1ccccn1 |r|
Show InChI InChI=1S/C16H13N3O3/c20-15(18-13-7-3-4-8-17-13)16-9-11(16)14(19-21)10-5-1-2-6-12(10)22-16/h1-8,11,14H,9H2,(H,17,18,20)/t11-,14?,16-/m0/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu2 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 6


(Homo sapiens (Human))
BDBM50388941
PNG
(CHEMBL2063423)
Show SMILES O=NC1[C@@H]2C[C@@]2(Oc2ccccc12)C(=O)Nc1ccccn1 |r|
Show InChI InChI=1S/C16H13N3O3/c20-15(18-13-7-3-4-8-17-13)16-9-11(16)14(19-21)10-5-1-2-6-12(10)22-16/h1-8,11,14H,9H2,(H,17,18,20)/t11-,14?,16-/m0/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu6 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50388941
PNG
(CHEMBL2063423)
Show SMILES O=NC1[C@@H]2C[C@@]2(Oc2ccccc12)C(=O)Nc1ccccn1 |r|
Show InChI InChI=1S/C16H13N3O3/c20-15(18-13-7-3-4-8-17-13)16-9-11(16)14(19-21)10-5-1-2-6-12(10)22-16/h1-8,11,14H,9H2,(H,17,18,20)/t11-,14?,16-/m0/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu5 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50388941
PNG
(CHEMBL2063423)
Show SMILES O=NC1[C@@H]2C[C@@]2(Oc2ccccc12)C(=O)Nc1ccccn1 |r|
Show InChI InChI=1S/C16H13N3O3/c20-15(18-13-7-3-4-8-17-13)16-9-11(16)14(19-21)10-5-1-2-6-12(10)22-16/h1-8,11,14H,9H2,(H,17,18,20)/t11-,14?,16-/m0/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu1 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50313638
PNG
(1-(4-methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-c...)
Show SMILES COc1ccc(Cn2cc(C(O)=O)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C18H15NO4/c1-23-13-8-6-12(7-9-13)10-19-11-15(18(21)22)17(20)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3,(H,21,22)
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n/an/an/an/a 820n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at muscarinic M1 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50388939
PNG
(CHEMBL596507)
Show SMILES OC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2)c2cccc(F)c2c1=O
Show InChI InChI=1S/C23H16FNO3/c24-19-7-4-8-20-21(19)22(26)18(23(27)28)14-25(20)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14H,13H2,(H,27,28)
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n/an/an/an/a 84n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at muscarinic M1 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50388940
PNG
(CHEMBL2063422)
Show SMILES Cn1cc(cn1)-c1ccc(Cn2cc(C(O)=O)c(=O)c3c(F)cccc23)c(F)c1
Show InChI InChI=1S/C21H15F2N3O3/c1-25-9-14(8-24-25)12-5-6-13(17(23)7-12)10-26-11-15(21(28)29)20(27)19-16(22)3-2-4-18(19)26/h2-9,11H,10H2,1H3,(H,28,29)
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n/an/an/an/a 41n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at muscarinic M1 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50313633
PNG
(1-(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)ind...)
Show SMILES Cn1cc(cn1)-c1ccc(CN2C(=O)C(=O)c3ccccc23)c(F)c1
Show InChI InChI=1S/C19H14FN3O2/c1-22-10-14(9-21-22)12-6-7-13(16(20)8-12)11-23-17-5-3-2-4-15(17)18(24)19(23)25/h2-10H,11H2,1H3
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n/an/an/an/a 830n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at muscarinic M1 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 8


(Homo sapiens (Human))
BDBM50388941
PNG
(CHEMBL2063423)
Show SMILES O=NC1[C@@H]2C[C@@]2(Oc2ccccc12)C(=O)Nc1ccccn1 |r|
Show InChI InChI=1S/C16H13N3O3/c20-15(18-13-7-3-4-8-17-13)16-9-11(16)14(19-21)10-5-1-2-6-12(10)22-16/h1-8,11,14H,9H2,(H,17,18,20)/t11-,14?,16-/m0/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu8 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50258439
PNG
(1-(4-bromobenzyl)indoline-2,3-dione | CHEMBL523685...)
Show SMILES Brc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10BrNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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n/an/an/an/a 4.10E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at muscarinic M5 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50388937
PNG
(CHEMBL596508)
Show SMILES OC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2)c2c(F)ccc(F)c2c1=O
Show InChI InChI=1S/C23H15F2NO3/c24-18-10-11-19(25)21-20(18)22(27)17(23(28)29)13-26(21)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,28,29)
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n/an/an/an/a 270n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at muscarinic M1 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50258439
PNG
(1-(4-bromobenzyl)indoline-2,3-dione | CHEMBL523685...)
Show SMILES Brc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10BrNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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n/an/an/an/a 6.40E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at muscarinic M3 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50388941
PNG
(CHEMBL2063423)
Show SMILES O=NC1[C@@H]2C[C@@]2(Oc2ccccc12)C(=O)Nc1ccccn1 |r|
Show InChI InChI=1S/C16H13N3O3/c20-15(18-13-7-3-4-8-17-13)16-9-11(16)14(19-21)10-5-1-2-6-12(10)22-16/h1-8,11,14H,9H2,(H,17,18,20)/t11-,14?,16-/m0/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu3 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50278924
PNG
(CHEMBL505105 | N-methyl-5-(phenylethynyl)pyrimidin...)
Show SMILES CNc1ncc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C13H11N3/c1-14-13-15-9-12(10-16-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,1H3,(H,14,15,16)
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n/an/an/an/a 14n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu5 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50388938
PNG
(CHEMBL596506)
Show SMILES OC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2)c2c(F)cccc2c1=O
Show InChI InChI=1S/C23H16FNO3/c24-20-8-4-7-18-21(20)25(14-19(22(18)26)23(27)28)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14H,13H2,(H,27,28)
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n/an/an/an/a 380n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at muscarinic M1 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M5


(Homo sapiens (Human))
BDBM50258656
PNG
(1-(4-methoxybenzyl)-5-(trifluoromethoxy)indoline-2...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc23)cc1
Show InChI InChI=1S/C17H12F3NO4/c1-24-11-4-2-10(3-5-11)9-21-14-7-6-12(25-17(18,19)20)8-13(14)15(22)16(21)23/h2-8H,9H2,1H3
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n/an/an/an/a 1.20E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at muscarinic M5 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 7


(Homo sapiens (Human))
BDBM50388941
PNG
(CHEMBL2063423)
Show SMILES O=NC1[C@@H]2C[C@@]2(Oc2ccccc12)C(=O)Nc1ccccn1 |r|
Show InChI InChI=1S/C16H13N3O3/c20-15(18-13-7-3-4-8-17-13)16-9-11(16)14(19-21)10-5-1-2-6-12(10)22-16/h1-8,11,14H,9H2,(H,17,18,20)/t11-,14?,16-/m0/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu7 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 4


(Homo sapiens (Human))
BDBM50388941
PNG
(CHEMBL2063423)
Show SMILES O=NC1[C@@H]2C[C@@]2(Oc2ccccc12)C(=O)Nc1ccccn1 |r|
Show InChI InChI=1S/C16H13N3O3/c20-15(18-13-7-3-4-8-17-13)16-9-11(16)14(19-21)10-5-1-2-6-12(10)22-16/h1-8,11,14H,9H2,(H,17,18,20)/t11-,14?,16-/m0/s1
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PubMed
n/an/an/an/a 380n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu4 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50243165
PNG
(5-(2-p-tolylethynyl)pyrimidine | 5-(p-tolylethynyl...)
Show SMILES Cc1ccc(cc1)C#Cc1cncnc1
Show InChI InChI=1S/C13H10N2/c1-11-2-4-12(5-3-11)6-7-13-8-14-10-15-9-13/h2-5,8-10H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/an/an/a 3.30E+3n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at mGlu5 receptor


J Med Chem 55: 1445-64 (2012)


Article DOI: 10.1021/jm201139r
BindingDB Entry DOI: 10.7270/Q25D8SWH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%