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Compile Data Set for Download or QSAR

Found 493 hits with Last Name = 'reese' and Initial = 'mr'   
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))
BDBM50448144
PNG
(CHEMBL3122212)
Show SMILES Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
Show InChI InChI=1S/C18H16N6O/c1-12-6-8-19-9-14(12)16-17-18(24(2)23-16)22-15(10-21-17)25-11-13-5-3-4-7-20-13/h3-10H,11H2,1-2H3
PDB
MMDB

KEGG

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0.900n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240887
PNG
(CHEMBL4066731)
PDB
MMDB

KEGG

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1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448157
PNG
(CHEMBL3122215)
Show SMILES Cc1c(Cl)cncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
Show InChI InChI=1S/C18H15ClN6O/c1-11-13(7-20-8-14(11)19)16-17-18(25(2)24-16)23-15(9-22-17)26-10-12-5-3-4-6-21-12/h3-9H,10H2,1-2H3
PDB
MMDB

KEGG

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1.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240900
PNG
(CHEMBL4091620)
PDB
MMDB

KEGG

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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448161
PNG
(CHEMBL3122210)
Show SMILES Cn1nc(-c2cccnc2)c2ncc(OCc3ccccn3)nc12
Show InChI InChI=1S/C17H14N6O/c1-23-17-16(15(22-23)12-5-4-7-18-9-12)20-10-14(21-17)24-11-13-6-2-3-8-19-13/h2-10H,11H2,1H3
PDB
MMDB

KEGG

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2.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448159
PNG
(CHEMBL3122213)
Show SMILES Cn1nc(-c2cnccc2C(F)(F)F)c2ncc(OCc3ccccn3)nc12
Show InChI InChI=1S/C18H13F3N6O/c1-27-17-16(15(26-27)12-8-22-7-5-13(12)18(19,20)21)24-9-14(25-17)28-10-11-4-2-3-6-23-11/h2-9H,10H2,1H3
PDB
MMDB

KEGG

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2.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240888
PNG
(CHEMBL4094256)
PDB
MMDB

KEGG

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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240881
PNG
(CHEMBL4090712)
PDB
MMDB

KEGG

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3.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240885
PNG
(CHEMBL4064010)
PDB
MMDB

KEGG

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3.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240890
PNG
(CHEMBL4078647)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448149
PNG
(CHEMBL3122224)
Show SMILES CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12
Show InChI InChI=1S/C18H21N5O2/c1-4-23(5-2)18(24)16-14-9-10-15(20-17(14)22(3)21-16)25-12-13-8-6-7-11-19-13/h6-11H,4-5,12H2,1-3H3
PDB
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4.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448163
PNG
(CHEMBL3122208)
Show SMILES Cn1nc(-c2ccccn2)c2ccc(OCc3ccccn3)nc12
Show InChI InChI=1S/C18H15N5O/c1-23-18-14(17(22-23)15-7-3-5-11-20-15)8-9-16(21-18)24-12-13-6-2-4-10-19-13/h2-11H,12H2,1H3
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5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240884
PNG
(CHEMBL4085572)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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5.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240882
PNG
(CHEMBL4063837)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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6.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448162
PNG
(CHEMBL3122209)
Show SMILES Cn1nc(-c2cccnc2)c2ccc(OCc3ccccn3)nc12
Show InChI InChI=1S/C18H15N5O/c1-23-18-15(17(22-23)13-5-4-9-19-11-13)7-8-16(21-18)24-12-14-6-2-3-10-20-14/h2-11H,12H2,1H3
PDB
MMDB

KEGG

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6.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448158
PNG
(CHEMBL3122214)
Show SMILES Cn1nc(-c2ncccc2OC(F)F)c2ncc(OCc3ccccn3)nc12
Show InChI InChI=1S/C18H14F2N6O2/c1-26-17-16(15(25-26)14-12(28-18(19)20)6-4-8-22-14)23-9-13(24-17)27-10-11-5-2-3-7-21-11/h2-9,18H,10H2,1H3
PDB
MMDB

KEGG

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6.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448150
PNG
(CHEMBL3122225)
Show SMILES C[C@@H]1CCCN1C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12 |r|
Show InChI InChI=1S/C19H21N5O2/c1-13-6-5-11-24(13)19(25)17-15-8-9-16(21-18(15)23(2)22-17)26-12-14-7-3-4-10-20-14/h3-4,7-10,13H,5-6,11-12H2,1-2H3/t13-/m1/s1
PDB
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6.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448154
PNG
(CHEMBL3122218)
Show SMILES CCn1nc(-c2cnccc2C)c2ncc(OCc3ccccn3)nc12
Show InChI InChI=1S/C19H18N6O/c1-3-25-19-18(17(24-25)15-10-20-9-7-13(15)2)22-11-16(23-19)26-12-14-6-4-5-8-21-14/h4-11H,3,12H2,1-2H3
PDB
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KEGG

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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240879
PNG
(CHEMBL4089073)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448148
PNG
(CHEMBL3122223)
Show SMILES CCN(CC)C(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
Show InChI InChI=1S/C19H23N5O2/c1-5-24(6-2)19(25)17-15-10-11-16(21-18(15)23(4)22-17)26-12-14-9-7-8-13(3)20-14/h7-11H,5-6,12H2,1-4H3
PDB
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7.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448155
PNG
(CHEMBL3122217)
Show SMILES Cc1c(cnn1C)-c1nn(C)c2nc(OCc3ccccn3)cnc12
Show InChI InChI=1S/C17H17N7O/c1-11-13(8-20-23(11)2)15-16-17(24(3)22-15)21-14(9-19-16)25-10-12-6-4-5-7-18-12/h4-9H,10H2,1-3H3
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8.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240889
PNG
(CHEMBL4086495)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448153
PNG
(CHEMBL3122219)
Show SMILES Cc1ccncc1-c1nn(C2CC2)c2nc(OCc3ccccn3)cnc12
Show InChI InChI=1S/C20H18N6O/c1-13-7-9-21-10-16(13)18-19-20(26(25-18)15-5-6-15)24-17(11-23-19)27-12-14-4-2-3-8-22-14/h2-4,7-11,15H,5-6,12H2,1H3
PDB
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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240894
PNG
(CHEMBL4101988)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448160
PNG
(CHEMBL3122211)
Show SMILES Cc1cccnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
Show InChI InChI=1S/C18H16N6O/c1-12-6-5-9-20-15(12)16-17-18(24(2)23-16)22-14(10-21-17)25-11-13-7-3-4-8-19-13/h3-10H,11H2,1-2H3
PDB
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11n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448164
PNG
(CHEMBL3122207)
Show SMILES Cn1nc(-c2ccccc2)c2ccc(OCc3ccccn3)nc12
Show InChI InChI=1S/C19H16N4O/c1-23-19-16(18(22-23)14-7-3-2-4-8-14)10-11-17(21-19)24-13-15-9-5-6-12-20-15/h2-12H,13H2,1H3
PDB
MMDB

KEGG

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11n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240883
PNG
(CHEMBL4099357)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240886
PNG
(CHEMBL4077717)
PDB
MMDB

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16n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448156
PNG
(CHEMBL3122216)
Show SMILES Cc1ccnnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
Show InChI InChI=1S/C17H15N7O/c1-11-6-8-20-22-14(11)15-16-17(24(2)23-15)21-13(9-19-16)25-10-12-5-3-4-7-18-12/h3-9H,10H2,1-2H3
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26n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240876
PNG
(CHEMBL4104387)
PDB
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27n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240878
PNG
(CHEMBL4096663)
PDB
MMDB

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31n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448152
PNG
(CHEMBL3122221)
Show SMILES CCC(C)NC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
Show InChI InChI=1S/C19H23N5O2/c1-5-12(2)21-19(25)17-15-9-10-16(22-18(15)24(4)23-17)26-11-14-8-6-7-13(3)20-14/h6-10,12H,5,11H2,1-4H3,(H,21,25)
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42n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448147
PNG
(CHEMBL3122222)
Show SMILES CCNC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
Show InChI InChI=1S/C17H19N5O2/c1-4-18-17(23)15-13-8-9-14(20-16(13)22(3)21-15)24-10-12-7-5-6-11(2)19-12/h5-9H,4,10H2,1-3H3,(H,18,23)
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55n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448145
PNG
(CHEMBL3122206)
Show SMILES CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)cnc12
Show InChI InChI=1S/C17H20N6O2/c1-4-23(5-2)17(24)15-14-16(22(3)21-15)20-13(10-19-14)25-11-12-8-6-7-9-18-12/h6-10H,4-5,11H2,1-3H3
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58n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240893
PNG
(CHEMBL4072424)
PDB
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98n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448151
PNG
(CHEMBL3122226)
Show SMILES Cn1nc(C(=O)N2CCOCC2)c2ccc(OCc3ccccn3)nc12
Show InChI InChI=1S/C18H19N5O3/c1-22-17-14(16(21-22)18(24)23-8-10-25-11-9-23)5-6-15(20-17)26-12-13-4-2-3-7-19-13/h2-7H,8-12H2,1H3
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114n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240880
PNG
(CHEMBL4060880)
PDB
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194n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50448146
PNG
(CHEMBL3122205)
Show SMILES Cc1cc(CNC(=O)c2nn(C)c3nc(OCc4ccccn4)ccc23)on1
Show InChI InChI=1S/C19H18N6O3/c1-12-9-14(28-24-12)10-21-19(26)17-15-6-7-16(22-18(15)25(2)23-17)27-11-13-5-3-4-8-20-13/h3-9H,10-11H2,1-2H3,(H,21,26)
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899n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 861-77 (2014)


Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50081070
PNG
(CHEMBL3421892)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(CCC3)c3cc(F)ccc3Cl)C(F)(F)F)cc12
Show InChI InChI=1/C23H19ClF4N2O4/c1-12-16-10-14(4-5-15(16)19(31)34-30-12)29-20(32)22(33,23(26,27)28)11-21(7-2-8-21)17-9-13(25)3-6-18(17)24/h3-6,9-10,33H,2,7-8,11H2,1H3,(H,29,32)
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human PR


J Med Chem 58: 2658-77 (2015)


Article DOI: 10.1021/jm501601b
BindingDB Entry DOI: 10.7270/Q2GM891C
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50148216
PNG
(4-[4-(4-Fluoro-phenoxy)-benzenesulfonylamino]-tetr...)
Show SMILES ONC(=O)C1(CCOCC1)NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C18H19FN2O6S/c19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h1-8,21,23H,9-12H2,(H,20,22)
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n/an/a 0.240n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-12


Bioorg Med Chem Lett 14: 3389-95 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.083
BindingDB Entry DOI: 10.7270/Q25Q4WPN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50148208
PNG
(3-[4-(4-Fluoro-phenoxy)-benzenesulfonylamino]-8-ox...)
Show SMILES ONC(=O)C1(CC2CCC(C1)O2)NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H21FN2O6S/c21-13-1-3-14(4-2-13)28-15-7-9-18(10-8-15)30(26,27)23-20(19(24)22-25)11-16-5-6-17(12-20)29-16/h1-4,7-10,16-17,23,25H,5-6,11-12H2,(H,22,24)
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n/an/a 0.260n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 14: 3389-95 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.083
BindingDB Entry DOI: 10.7270/Q25Q4WPN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50081073
PNG
(CHEMBL3421889)
Show SMILES [H][C@@]12C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]1(CC)c1ccc(O)cc1C=C2 |r,c:28|
Show InChI InChI=1/C23H26O3/c1-3-22-15-21(2,25)23(26,17-7-5-4-6-8-17)14-18(22)10-9-16-13-19(24)11-12-20(16)22/h4-13,18,24-26H,3,14-15H2,1-2H3/t18-,21-,22-,23-/s2
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human GR


J Med Chem 58: 2658-77 (2015)


Article DOI: 10.1021/jm501601b
BindingDB Entry DOI: 10.7270/Q2GM891C
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50451954
PNG
(CHEMBL2111753)
Show SMILES ONC(=O)[C@]1(CCCOC1)NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C18H19ClN2O6S/c19-13-2-4-14(5-3-13)27-15-6-8-16(9-7-15)28(24,25)21-18(17(22)20-23)10-1-11-26-12-18/h2-9,21,23H,1,10-12H2,(H,20,22)/t18-/m1/s1
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n/an/a 0.350n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-13 (MMP-13)


Bioorg Med Chem Lett 14: 3389-95 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.083
BindingDB Entry DOI: 10.7270/Q25Q4WPN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50148214
PNG
((R)-3-[4-(4-Chloro-phenoxy)-benzenesulfonylamino]-...)
Show SMILES ONC(=O)[C@]1(CCOC1)NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C17H17ClN2O6S/c18-12-1-3-13(4-2-12)26-14-5-7-15(8-6-14)27(23,24)20-17(16(21)19-22)9-10-25-11-17/h1-8,20,22H,9-11H2,(H,19,21)/t17-/m1/s1
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n/an/a 0.370n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-13 (MMP-13)


Bioorg Med Chem Lett 14: 3389-95 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.083
BindingDB Entry DOI: 10.7270/Q25Q4WPN
More data for this
Ligand-Target Pair
Microsomal triglyceride transfer protein


(Homo sapiens (Human))
BDBM50391864
PNG
(CHEMBL2147287)
Show SMILES CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(cc3)C(C)(C)C)ccc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C43H39FN4O3/c1-43(2,3)33-20-16-29(17-21-33)35-12-8-9-13-36(35)41(50)46-38-25-19-31-26-32(18-24-37(31)45-38)40(49)47-39(30-10-6-5-7-11-30)42(51)48(4)27-28-14-22-34(44)23-15-28/h5-26,39H,27H2,1-4H3,(H,47,49)(H,45,46,50)/t39-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA


Bioorg Med Chem Lett 21: 4150-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.099
BindingDB Entry DOI: 10.7270/Q2B27WCR
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50081070
PNG
(CHEMBL3421892)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(CCC3)c3cc(F)ccc3Cl)C(F)(F)F)cc12
Show InChI InChI=1/C23H19ClF4N2O4/c1-12-16-10-14(4-5-15(16)19(31)34-30-12)29-20(32)22(33,23(26,27)28)11-21(7-2-8-21)17-9-13(25)3-6-18(17)24/h3-6,9-10,33H,2,7-8,11H2,1H3,(H,29,32)
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human GR


J Med Chem 58: 2658-77 (2015)


Article DOI: 10.1021/jm501601b
BindingDB Entry DOI: 10.7270/Q2GM891C
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50148208
PNG
(3-[4-(4-Fluoro-phenoxy)-benzenesulfonylamino]-8-ox...)
Show SMILES ONC(=O)C1(CC2CCC(C1)O2)NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H21FN2O6S/c21-13-1-3-14(4-2-13)28-15-7-9-18(10-8-15)30(26,27)23-20(19(24)22-25)11-16-5-6-17(12-20)29-16/h1-4,7-10,16-17,23,25H,5-6,11-12H2,(H,22,24)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-8


Bioorg Med Chem Lett 14: 3389-95 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.083
BindingDB Entry DOI: 10.7270/Q25Q4WPN
More data for this
Ligand-Target Pair
Microsomal triglyceride transfer protein


(Homo sapiens (Human))
BDBM50391862
PNG
(CHEMBL2147285)
Show SMILES CCCc1ccc(cc1)-c1ccccc1C(=O)Nc1ccc2cc(ccc2n1)C(=O)N[C@H](C(=O)N(C)Cc1ccc(F)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C42H37FN4O3/c1-3-9-28-14-18-30(19-15-28)35-12-7-8-13-36(35)41(49)45-38-25-21-32-26-33(20-24-37(32)44-38)40(48)46-39(31-10-5-4-6-11-31)42(50)47(2)27-29-16-22-34(43)23-17-29/h4-8,10-26,39H,3,9,27H2,1-2H3,(H,46,48)(H,44,45,49)/t39-/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MTP in human HepG2 cells assessed as inhibition of apoB secretion after 40 hrs by ELISA


Bioorg Med Chem Lett 21: 4150-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.099
BindingDB Entry DOI: 10.7270/Q2B27WCR
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50148208
PNG
(3-[4-(4-Fluoro-phenoxy)-benzenesulfonylamino]-8-ox...)
Show SMILES ONC(=O)C1(CC2CCC(C1)O2)NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H21FN2O6S/c21-13-1-3-14(4-2-13)28-15-7-9-18(10-8-15)30(26,27)23-20(19(24)22-25)11-16-5-6-17(12-20)29-16/h1-4,7-10,16-17,23,25H,5-6,11-12H2,(H,22,24)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-13 (MMP-13)


Bioorg Med Chem Lett 14: 3389-95 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.083
BindingDB Entry DOI: 10.7270/Q25Q4WPN
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50148228
PNG
(1-[4-(4-Fluoro-phenoxy)-benzenesulfonylamino]-cycl...)
Show SMILES ONC(=O)C1(CCC1)NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C17H17FN2O5S/c18-12-2-4-13(5-3-12)25-14-6-8-15(9-7-14)26(23,24)20-17(10-1-11-17)16(21)19-22/h2-9,20,22H,1,10-11H2,(H,19,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 0.530n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-13 (MMP-13)


Bioorg Med Chem Lett 14: 3389-95 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.083
BindingDB Entry DOI: 10.7270/Q25Q4WPN
More data for this
Ligand-Target Pair
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