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Compile Data Set for Download or QSAR

Found 163 hits with Last Name = 'cianfrogna' and Initial = 'j'   
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
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401001
PNG
(CHEMBL2206288)
Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)|
Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+
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0.890n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401001
PNG
(CHEMBL2206288)
Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)|
Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+
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0.891n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
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
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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)
Show SMILES Clc1cccc(COc2cc(=O)n3[C@H](Cc4ccccc4)COCc3n2)c1 |r|
Show InChI InChI=1S/C21H19ClN2O3/c22-17-8-4-7-16(9-17)12-27-20-11-21(25)24-18(13-26-14-19(24)23-20)10-15-5-2-1-3-6-15/h1-9,11,18H,10,12-14H2/t18-/m1/s1
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1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting


J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401002
PNG
(CHEMBL2206292)
Show SMILES CC(C)CNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:7.6,wD:9.9,(6.68,-19.62,;6.28,-18.13,;4.79,-17.73,;7.37,-17.04,;8.85,-17.44,;9.94,-16.35,;9.54,-14.87,;11.43,-16.75,;12.76,-15.98,;13.53,-17.32,;14.3,-18.65,;12.2,-18.09,;14.87,-16.55,;14.87,-15.01,;16.2,-14.24,;17.54,-15.01,;18.87,-14.24,;20.2,-15.01,;20.36,-16.54,;21.87,-16.86,;22.64,-15.52,;21.61,-14.38,;17.54,-16.55,;18.87,-17.32,;16.2,-17.32,)|
Show InChI InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-
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1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401002
PNG
(CHEMBL2206292)
Show SMILES CC(C)CNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:7.6,wD:9.9,(6.68,-19.62,;6.28,-18.13,;4.79,-17.73,;7.37,-17.04,;8.85,-17.44,;9.94,-16.35,;9.54,-14.87,;11.43,-16.75,;12.76,-15.98,;13.53,-17.32,;14.3,-18.65,;12.2,-18.09,;14.87,-16.55,;14.87,-15.01,;16.2,-14.24,;17.54,-15.01,;18.87,-14.24,;20.2,-15.01,;20.36,-16.54,;21.87,-16.86,;22.64,-15.52,;21.61,-14.38,;17.54,-16.55,;18.87,-17.32,;16.2,-17.32,)|
Show InChI InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-
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1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
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
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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
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401007
PNG
(CHEMBL209478)
Show SMILES CN(C)Cc1ccc(cc1)-c1ccc(CN(C)C)cc1
Show InChI InChI=1S/C18H24N2/c1-19(2)13-15-5-9-17(10-6-15)18-11-7-16(8-12-18)14-20(3)4/h5-12H,13-14H2,1-4H3
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1.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401007
PNG
(CHEMBL209478)
Show SMILES CN(C)Cc1ccc(cc1)-c1ccc(CN(C)C)cc1
Show InChI InChI=1S/C18H24N2/c1-19(2)13-15-5-9-17(10-6-15)18-11-7-16(8-12-18)14-20(3)4/h5-12H,13-14H2,1-4H3
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1.32n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401002
PNG
(CHEMBL2206292)
Show SMILES CC(C)CNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:7.6,wD:9.9,(6.68,-19.62,;6.28,-18.13,;4.79,-17.73,;7.37,-17.04,;8.85,-17.44,;9.94,-16.35,;9.54,-14.87,;11.43,-16.75,;12.76,-15.98,;13.53,-17.32,;14.3,-18.65,;12.2,-18.09,;14.87,-16.55,;14.87,-15.01,;16.2,-14.24,;17.54,-15.01,;18.87,-14.24,;20.2,-15.01,;20.36,-16.54,;21.87,-16.86,;22.64,-15.52,;21.61,-14.38,;17.54,-16.55,;18.87,-17.32,;16.2,-17.32,)|
Show InChI InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401002
PNG
(CHEMBL2206292)
Show SMILES CC(C)CNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:7.6,wD:9.9,(6.68,-19.62,;6.28,-18.13,;4.79,-17.73,;7.37,-17.04,;8.85,-17.44,;9.94,-16.35,;9.54,-14.87,;11.43,-16.75,;12.76,-15.98,;13.53,-17.32,;14.3,-18.65,;12.2,-18.09,;14.87,-16.55,;14.87,-15.01,;16.2,-14.24,;17.54,-15.01,;18.87,-14.24,;20.2,-15.01,;20.36,-16.54,;21.87,-16.86,;22.64,-15.52,;21.61,-14.38,;17.54,-16.55,;18.87,-17.32,;16.2,-17.32,)|
Show InChI InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-
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1.45n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401004
PNG
(CHEMBL2206291)
Show SMILES CCN(C)C(=O)[C@H]1C[C@H](C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:6.5,8.10,(5.81,-12.97,;6.58,-14.3,;8.12,-14.3,;8.89,-12.97,;8.89,-15.64,;8.12,-16.97,;10.43,-15.64,;11.51,-14.55,;12.6,-15.64,;11.51,-16.72,;14.14,-15.64,;14.91,-14.3,;16.45,-14.3,;17.22,-15.64,;18.76,-15.64,;19.53,-14.3,;21.06,-14.14,;21.39,-12.63,;20.05,-11.86,;18.91,-12.89,;16.45,-16.97,;17.22,-18.3,;14.91,-16.97,)|
Show InChI InChI=1S/C19H27FN2O/c1-3-21(2)19(23)17-10-16(11-17)14-6-7-15(18(20)12-14)13-22-8-4-5-9-22/h6-7,12,16-17H,3-5,8-11,13H2,1-2H3/t16-,17+
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1.48n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240900
PNG
(CHEMBL4091620)
Show SMILES CC(C)C[C@@H]1COCc2nc(OCc3cccc(c3)C#N)cc(=O)n12 |r|
Show InChI InChI=1S/C19H21N3O3/c1-13(2)6-16-11-24-12-17-21-18(8-19(23)22(16)17)25-10-15-5-3-4-14(7-15)9-20/h3-5,7-8,13,16H,6,10-12H2,1-2H3/t16-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting


J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401004
PNG
(CHEMBL2206291)
Show SMILES CCN(C)C(=O)[C@H]1C[C@H](C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:6.5,8.10,(5.81,-12.97,;6.58,-14.3,;8.12,-14.3,;8.89,-12.97,;8.89,-15.64,;8.12,-16.97,;10.43,-15.64,;11.51,-14.55,;12.6,-15.64,;11.51,-16.72,;14.14,-15.64,;14.91,-14.3,;16.45,-14.3,;17.22,-15.64,;18.76,-15.64,;19.53,-14.3,;21.06,-14.14,;21.39,-12.63,;20.05,-11.86,;18.91,-12.89,;16.45,-16.97,;17.22,-18.3,;14.91,-16.97,)|
Show InChI InChI=1S/C19H27FN2O/c1-3-21(2)19(23)17-10-16(11-17)14-6-7-15(18(20)12-14)13-22-8-4-5-9-22/h6-7,12,16-17H,3-5,8-11,13H2,1-2H3/t16-,17+
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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401003
PNG
(CHEMBL2151197)
Show SMILES CCNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:5.4,wD:7.7,(15.4,-34.66,;16.73,-35.43,;18.07,-34.66,;19.4,-35.43,;19.4,-36.97,;20.73,-34.66,;21.13,-33.17,;22.62,-33.57,;23.84,-34.51,;22.22,-35.06,;23.95,-32.81,;25.29,-33.58,;26.62,-32.81,;26.62,-31.26,;27.95,-30.48,;29.28,-31.25,;29.46,-32.78,;30.97,-33.09,;31.73,-31.76,;30.7,-30.62,;25.28,-30.5,;25.28,-28.96,;23.95,-31.27,)|
Show InChI InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
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1.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401003
PNG
(CHEMBL2151197)
Show SMILES CCNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:5.4,wD:7.7,(15.4,-34.66,;16.73,-35.43,;18.07,-34.66,;19.4,-35.43,;19.4,-36.97,;20.73,-34.66,;21.13,-33.17,;22.62,-33.57,;23.84,-34.51,;22.22,-35.06,;23.95,-32.81,;25.29,-33.58,;26.62,-32.81,;26.62,-31.26,;27.95,-30.48,;29.28,-31.25,;29.46,-32.78,;30.97,-33.09,;31.73,-31.76,;30.7,-30.62,;25.28,-30.5,;25.28,-28.96,;23.95,-31.27,)|
Show InChI InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
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1.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401001
PNG
(CHEMBL2206288)
Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)|
Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+
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2.19n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401001
PNG
(CHEMBL2206288)
Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)|
Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+
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2.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401003
PNG
(CHEMBL2151197)
Show SMILES CCNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:5.4,wD:7.7,(15.4,-34.66,;16.73,-35.43,;18.07,-34.66,;19.4,-35.43,;19.4,-36.97,;20.73,-34.66,;21.13,-33.17,;22.62,-33.57,;23.84,-34.51,;22.22,-35.06,;23.95,-32.81,;25.29,-33.58,;26.62,-32.81,;26.62,-31.26,;27.95,-30.48,;29.28,-31.25,;29.46,-32.78,;30.97,-33.09,;31.73,-31.76,;30.7,-30.62,;25.28,-30.5,;25.28,-28.96,;23.95,-31.27,)|
Show InChI InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
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2.29n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401003
PNG
(CHEMBL2151197)
Show SMILES CCNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:5.4,wD:7.7,(15.4,-34.66,;16.73,-35.43,;18.07,-34.66,;19.4,-35.43,;19.4,-36.97,;20.73,-34.66,;21.13,-33.17,;22.62,-33.57,;23.84,-34.51,;22.22,-35.06,;23.95,-32.81,;25.29,-33.58,;26.62,-32.81,;26.62,-31.26,;27.95,-30.48,;29.28,-31.25,;29.46,-32.78,;30.97,-33.09,;31.73,-31.76,;30.7,-30.62,;25.28,-30.5,;25.28,-28.96,;23.95,-31.27,)|
Show InChI InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
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2.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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)
Show SMILES Clc1cccc(COc2cc(=O)n3[C@@H](Cc4ccccc4)COCc3n2)c1 |r|
Show InChI InChI=1S/C21H19ClN2O3/c22-17-8-4-7-16(9-17)12-27-20-11-21(25)24-18(13-26-14-19(24)23-20)10-15-5-2-1-3-6-15/h1-9,11,18H,10,12-14H2/t18-/m0/s1
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting


J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240881
PNG
(CHEMBL4090712)
Show SMILES CC(C)(C)C[C@@H]1COCc2nc(OCc3cccc(c3)C#N)cc(=O)n12 |r|
Show InChI InChI=1S/C20H23N3O3/c1-20(2,3)9-16-12-25-13-17-22-18(8-19(24)23(16)17)26-11-15-6-4-5-14(7-15)10-21/h4-8,16H,9,11-13H2,1-3H3/t16-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting


J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401005
PNG
(CHEMBL2206290)
Show SMILES CN(C[C@H]1C[C@@H](C1)c1ccc(CN2CCCC2)c(Cl)c1)C(C)=O |r,wU:5.7,wD:3.2,(8.86,-17.88,;8.17,-16.51,;9.01,-15.22,;10.55,-15.3,;11.58,-16.45,;12.72,-15.42,;11.7,-14.28,;14.26,-15.51,;14.96,-16.88,;16.49,-16.97,;17.34,-15.68,;18.87,-15.77,;19.57,-17.14,;21.09,-17.39,;21.33,-18.91,;19.95,-19.6,;18.87,-18.51,;16.64,-14.31,;17.49,-13.02,;15.1,-14.22,;6.63,-16.42,;5.94,-15.05,;5.79,-17.71,)|
Show InChI InChI=1S/C19H27ClN2O/c1-14(23)21(2)12-15-9-18(10-15)16-5-6-17(19(20)11-16)13-22-7-3-4-8-22/h5-6,11,15,18H,3-4,7-10,12-13H2,1-2H3/t15-,18-
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3.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401005
PNG
(CHEMBL2206290)
Show SMILES CN(C[C@H]1C[C@@H](C1)c1ccc(CN2CCCC2)c(Cl)c1)C(C)=O |r,wU:5.7,wD:3.2,(8.86,-17.88,;8.17,-16.51,;9.01,-15.22,;10.55,-15.3,;11.58,-16.45,;12.72,-15.42,;11.7,-14.28,;14.26,-15.51,;14.96,-16.88,;16.49,-16.97,;17.34,-15.68,;18.87,-15.77,;19.57,-17.14,;21.09,-17.39,;21.33,-18.91,;19.95,-19.6,;18.87,-18.51,;16.64,-14.31,;17.49,-13.02,;15.1,-14.22,;6.63,-16.42,;5.94,-15.05,;5.79,-17.71,)|
Show InChI InChI=1S/C19H27ClN2O/c1-14(23)21(2)12-15-9-18(10-15)16-5-6-17(19(20)11-16)13-22-7-3-4-8-22/h5-6,11,15,18H,3-4,7-10,12-13H2,1-2H3/t15-,18-
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3.31n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50401001
PNG
(CHEMBL2206288)
Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)|
Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+
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3.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50401001
PNG
(CHEMBL2206288)
Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)|
Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+
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3.55n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240885
PNG
(CHEMBL4064010)
Show SMILES O=c1cc(OCc2cccc(c2)C#N)nc2COC[C@@H](Cc3ccccc3)n12 |r|
Show InChI InChI=1S/C22H19N3O3/c23-12-17-7-4-8-18(9-17)13-28-21-11-22(26)25-19(14-27-15-20(25)24-21)10-16-5-2-1-3-6-16/h1-9,11,19H,10,13-15H2/t19-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting


J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401004
PNG
(CHEMBL2206291)
Show SMILES CCN(C)C(=O)[C@H]1C[C@H](C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:6.5,8.10,(5.81,-12.97,;6.58,-14.3,;8.12,-14.3,;8.89,-12.97,;8.89,-15.64,;8.12,-16.97,;10.43,-15.64,;11.51,-14.55,;12.6,-15.64,;11.51,-16.72,;14.14,-15.64,;14.91,-14.3,;16.45,-14.3,;17.22,-15.64,;18.76,-15.64,;19.53,-14.3,;21.06,-14.14,;21.39,-12.63,;20.05,-11.86,;18.91,-12.89,;16.45,-16.97,;17.22,-18.3,;14.91,-16.97,)|
Show InChI InChI=1S/C19H27FN2O/c1-3-21(2)19(23)17-10-16(11-17)14-6-7-15(18(20)12-14)13-22-8-4-5-9-22/h6-7,12,16-17H,3-5,8-11,13H2,1-2H3/t16-,17+
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3.98n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401004
PNG
(CHEMBL2206291)
Show SMILES CCN(C)C(=O)[C@H]1C[C@H](C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:6.5,8.10,(5.81,-12.97,;6.58,-14.3,;8.12,-14.3,;8.89,-12.97,;8.89,-15.64,;8.12,-16.97,;10.43,-15.64,;11.51,-14.55,;12.6,-15.64,;11.51,-16.72,;14.14,-15.64,;14.91,-14.3,;16.45,-14.3,;17.22,-15.64,;18.76,-15.64,;19.53,-14.3,;21.06,-14.14,;21.39,-12.63,;20.05,-11.86,;18.91,-12.89,;16.45,-16.97,;17.22,-18.3,;14.91,-16.97,)|
Show InChI InChI=1S/C19H27FN2O/c1-3-21(2)19(23)17-10-16(11-17)14-6-7-15(18(20)12-14)13-22-8-4-5-9-22/h6-7,12,16-17H,3-5,8-11,13H2,1-2H3/t16-,17+
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4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240890
PNG
(CHEMBL4078647)
Show SMILES Clc1cccc(COc2cc(=O)n3cc(Oc4cccnc4)ccc3n2)c1
Show InChI InChI=1S/C20H14ClN3O3/c21-15-4-1-3-14(9-15)13-26-19-10-20(25)24-12-17(6-7-18(24)23-19)27-16-5-2-8-22-11-16/h1-12H,13H2
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4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting


J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
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
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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)
Show SMILES Cc1csc(COc2cc(=O)n3[C@H](Cc4ccccc4)COCc3n2)n1 |r|
Show InChI InChI=1S/C19H19N3O3S/c1-13-12-26-18(20-13)11-25-17-8-19(23)22-15(9-24-10-16(22)21-17)7-14-5-3-2-4-6-14/h2-6,8,12,15H,7,9-11H2,1H3/t15-/m1/s1
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5.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting


J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240882
PNG
(CHEMBL4063837)
Show SMILES CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n12 |r|
Show InChI InChI=1S/C18H23N3O3/c1-18(2,3)9-14-11-23-12-15-20-16(8-17(22)21(14)15)24-10-13-6-4-5-7-19-13/h4-8,14H,9-12H2,1-3H3/t14-/m1/s1
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6.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting


J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
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
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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
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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
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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
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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)
Show SMILES Clc1cccc(COc2cc(=O)n3ccccc3n2)c1
Show InChI InChI=1S/C15H11ClN2O2/c16-12-5-3-4-11(8-12)10-20-14-9-15(19)18-7-2-1-6-13(18)17-14/h1-9H,10H2
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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 mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting


J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50401001
PNG
(CHEMBL2206288)
Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)|
Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+
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7.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from rat histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50401001
PNG
(CHEMBL2206288)
Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)|
Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+
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7.76n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from rat histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
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
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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
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50401002
PNG
(CHEMBL2206292)
Show SMILES CC(C)CNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:7.6,wD:9.9,(6.68,-19.62,;6.28,-18.13,;4.79,-17.73,;7.37,-17.04,;8.85,-17.44,;9.94,-16.35,;9.54,-14.87,;11.43,-16.75,;12.76,-15.98,;13.53,-17.32,;14.3,-18.65,;12.2,-18.09,;14.87,-16.55,;14.87,-15.01,;16.2,-14.24,;17.54,-15.01,;18.87,-14.24,;20.2,-15.01,;20.36,-16.54,;21.87,-16.86,;22.64,-15.52,;21.61,-14.38,;17.54,-16.55,;18.87,-17.32,;16.2,-17.32,)|
Show InChI InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-
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7.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50401002
PNG
(CHEMBL2206292)
Show SMILES CC(C)CNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:7.6,wD:9.9,(6.68,-19.62,;6.28,-18.13,;4.79,-17.73,;7.37,-17.04,;8.85,-17.44,;9.94,-16.35,;9.54,-14.87,;11.43,-16.75,;12.76,-15.98,;13.53,-17.32,;14.3,-18.65,;12.2,-18.09,;14.87,-16.55,;14.87,-15.01,;16.2,-14.24,;17.54,-15.01,;18.87,-14.24,;20.2,-15.01,;20.36,-16.54,;21.87,-16.86,;22.64,-15.52,;21.61,-14.38,;17.54,-16.55,;18.87,-17.32,;16.2,-17.32,)|
Show InChI InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-
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7.94n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
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
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401006
PNG
(CHEMBL2206289)
Show SMILES C(Oc1ncccn1)[C@H]1C[C@@H](C1)c1ccc(CN2CCCC2)cc1 |r,wU:10.13,wD:8.8,(11.52,-15.55,;10.75,-14.22,;9.21,-14.22,;8.44,-15.55,;6.9,-15.55,;6.13,-14.22,;6.9,-12.88,;8.44,-12.88,;13.06,-15.55,;14.15,-16.64,;15.24,-15.55,;14.15,-14.46,;16.78,-15.55,;17.55,-14.22,;19.09,-14.22,;19.86,-15.55,;21.4,-15.55,;22.17,-16.88,;23.7,-17.04,;24.02,-18.55,;22.68,-19.32,;21.54,-18.29,;19.09,-16.88,;17.55,-16.88,)|
Show InChI InChI=1S/C20H25N3O/c1-2-11-23(10-1)14-16-4-6-18(7-5-16)19-12-17(13-19)15-24-20-21-8-3-9-22-20/h3-9,17,19H,1-2,10-15H2/t17-,19-
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8.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50401006
PNG
(CHEMBL2206289)
Show SMILES C(Oc1ncccn1)[C@H]1C[C@@H](C1)c1ccc(CN2CCCC2)cc1 |r,wU:10.13,wD:8.8,(11.52,-15.55,;10.75,-14.22,;9.21,-14.22,;8.44,-15.55,;6.9,-15.55,;6.13,-14.22,;6.9,-12.88,;8.44,-12.88,;13.06,-15.55,;14.15,-16.64,;15.24,-15.55,;14.15,-14.46,;16.78,-15.55,;17.55,-14.22,;19.09,-14.22,;19.86,-15.55,;21.4,-15.55,;22.17,-16.88,;23.7,-17.04,;24.02,-18.55,;22.68,-19.32,;21.54,-18.29,;19.09,-16.88,;17.55,-16.88,)|
Show InChI InChI=1S/C20H25N3O/c1-2-11-23(10-1)14-16-4-6-18(7-5-16)19-12-17(13-19)15-24-20-21-8-3-9-22-20/h3-9,17,19H,1-2,10-15H2/t17-,19-
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8.71n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50401003
PNG
(CHEMBL2151197)
Show SMILES CCNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:5.4,wD:7.7,(15.4,-34.66,;16.73,-35.43,;18.07,-34.66,;19.4,-35.43,;19.4,-36.97,;20.73,-34.66,;21.13,-33.17,;22.62,-33.57,;23.84,-34.51,;22.22,-35.06,;23.95,-32.81,;25.29,-33.58,;26.62,-32.81,;26.62,-31.26,;27.95,-30.48,;29.28,-31.25,;29.46,-32.78,;30.97,-33.09,;31.73,-31.76,;30.7,-30.62,;25.28,-30.5,;25.28,-28.96,;23.95,-31.27,)|
Show InChI InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
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Article
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8.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10...


J Med Chem 54: 7602-20 (2011)


Article DOI: 10.1021/jm200939b
BindingDB Entry DOI: 10.7270/Q27D2W9G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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