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Compile Data Set for Download or QSAR

Found 872 hits with Last Name = 'mente' and Initial = 's'   
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
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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0.295n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nicotinic receptor expressed in human HEK293 cells


Bioorg Med Chem Lett 20: 4749-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.142
BindingDB Entry DOI: 10.7270/Q2QC04GV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160878
PNG
(US10093655, Example 48 | US9107923, 48)
Show SMILES Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C |(,3.47,;,1.93,;-1.33,1.15,;-1.33,-.38,;-2.67,-1.15,;-2.67,-2.69,;-1.33,-3.47,;-1.33,-5,;-2.67,-5.78,;-4,-5,;-4,-3.47,;-5.33,-2.69,;,-1.15,;1.33,-.38,;1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,)|
Show InChI InChI=1S/C18H16IN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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US Patent
0.571n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160878
PNG
(US10093655, Example 48 | US9107923, 48)
Show SMILES Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C |(,3.47,;,1.93,;-1.33,1.15,;-1.33,-.38,;-2.67,-1.15,;-2.67,-2.69,;-1.33,-3.47,;-1.33,-5,;-2.67,-5.78,;-4,-5,;-4,-3.47,;-5.33,-2.69,;,-1.15,;1.33,-.38,;1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,)|
Show InChI InChI=1S/C18H16IN3O2/c1-10-9-13(24-18-15(19)5-4-8-20-18)6-7-14(10)16-11(2)17(23)22-21-12(16)3/h4-9H,1-3H3,(H,22,23)
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US Patent
0.571n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(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 receptor (H3)


(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
Histamine receptor (H3)


(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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1.05n/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 receptor (H3)


(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 receptor (H3)


(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 receptor (H3)


(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 receptor (H3)


(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 receptor (H3)


(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 receptor (H3)


(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
Histamine receptor (H3)


(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 receptor (H3)


(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
Histamine receptor (H3)


(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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130462
PNG
(US8822494, 8)
Show SMILES Cc1cc(Oc2nccc3n[nH]cc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(-2.8,-.24,;-1.47,-1.01,;-.14,-.24,;1.2,-1.01,;2.53,-.24,;2.53,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;1.2,-2.55,;-.14,-3.32,;-1.47,-2.55,;-2.8,-3.32,;-2.8,-4.86,;-1.47,-5.63,;-4.14,-5.63,;-4.14,-7.17,;-5.47,-4.86,;-5.47,-3.32,;-6.81,-2.55,;-4.14,-2.55,;-4.14,-1.01,)|
Show InChI InChI=1S/C19H17N5O3/c1-10-8-12(27-18-14-9-21-23-15(14)6-7-20-18)4-5-13(10)16-11(2)17(25)22-19(26)24(16)3/h4-9H,1-3H3,(H,21,23)(H,22,25,26)
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US Patent
1.83n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(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 receptor (H3)


(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 receptor (H3)


(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
Histamine receptor (H3)


(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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160912
PNG
(US10093655, Example 2 | US9107923, 1 | US9107923, ...)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(5.9,5.18,;4.56,5.95,;3.23,5.18,;1.9,5.95,;.56,5.18,;-.77,5.95,;-.77,7.49,;-2.1,8.26,;-3.44,7.49,;-3.44,5.95,;-2.1,5.18,;-2.1,3.64,;-1.33,2.31,;-2.87,2.31,;1.9,7.49,;3.23,8.26,;4.56,7.49,;5.9,8.26,;5.9,9.8,;4.56,10.57,;7.23,10.57,;7.23,12.11,;8.57,9.8,;8.57,8.26,;9.9,7.49,;7.23,7.49,;7.23,5.95,)|
Show InChI InChI=1S/C21H21N3O3/c1-12-11-15(27-20-17(14-6-7-14)5-4-10-22-20)8-9-16(12)18-13(2)19(25)23-21(26)24(18)3/h4-5,8-11,14H,6-7H2,1-3H3,(H,23,25,26)
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US Patent
3.11n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160912
PNG
(US10093655, Example 2 | US9107923, 1 | US9107923, ...)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(5.9,5.18,;4.56,5.95,;3.23,5.18,;1.9,5.95,;.56,5.18,;-.77,5.95,;-.77,7.49,;-2.1,8.26,;-3.44,7.49,;-3.44,5.95,;-2.1,5.18,;-2.1,3.64,;-1.33,2.31,;-2.87,2.31,;1.9,7.49,;3.23,8.26,;4.56,7.49,;5.9,8.26,;5.9,9.8,;4.56,10.57,;7.23,10.57,;7.23,12.11,;8.57,9.8,;8.57,8.26,;9.9,7.49,;7.23,7.49,;7.23,5.95,)|
Show InChI InChI=1S/C21H21N3O3/c1-12-11-15(27-20-17(14-6-7-14)5-4-10-22-20)8-9-16(12)18-13(2)19(25)23-21(26)24(18)3/h4-5,8-11,14H,6-7H2,1-3H3,(H,23,25,26)
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3.11n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(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 receptor (H3)


(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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160861
PNG
(US10093655, Example 31 | US9107923, 31)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)c(=O)[nH]c(=O)n2C)c1Cl |(-6,-5.78,;-4.67,-5,;-3.33,-5.78,;-2,-5,;-2,-3.47,;-3.33,-2.69,;-3.33,-1.15,;-2,-.38,;-.67,-1.15,;.67,-.38,;.67,1.15,;-.67,1.93,;-.67,3.47,;-2,1.15,;2,1.93,;2,3.47,;.67,4.23,;3.33,4.23,;3.33,5.78,;4.67,3.47,;4.67,1.93,;6,1.15,;3.33,1.15,;3.33,-.38,;-4.67,-3.47,;-6,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O3/c1-10-7-8-21-18(15(10)20)26-13-5-6-14(11(2)9-13)16-12(3)17(24)22-19(25)23(16)4/h5-9H,1-4H3,(H,22,24,25)
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3.61n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160861
PNG
(US10093655, Example 31 | US9107923, 31)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)c(=O)[nH]c(=O)n2C)c1Cl |(-6,-5.78,;-4.67,-5,;-3.33,-5.78,;-2,-5,;-2,-3.47,;-3.33,-2.69,;-3.33,-1.15,;-2,-.38,;-.67,-1.15,;.67,-.38,;.67,1.15,;-.67,1.93,;-.67,3.47,;-2,1.15,;2,1.93,;2,3.47,;.67,4.23,;3.33,4.23,;3.33,5.78,;4.67,3.47,;4.67,1.93,;6,1.15,;3.33,1.15,;3.33,-.38,;-4.67,-3.47,;-6,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O3/c1-10-7-8-21-18(15(10)20)26-13-5-6-14(11(2)9-13)16-12(3)17(24)22-19(25)23(16)4/h5-9H,1-4H3,(H,22,24,25)
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3.61n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(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 receptor (H3)


(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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130461
PNG
(US8822494, 7)
Show SMILES Cc1n[nH]c(=O)c(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1
Show InChI InChI=1S/C19H16N4O2/c1-11-17(12(2)22-23-18(11)24)13-3-5-14(6-4-13)25-19-15-7-9-20-16(15)8-10-21-19/h3-10,20H,1-2H3,(H,23,24)
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4.12n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160894
PNG
(US10093655, Example 64 | US9107923, 64)
Show SMILES COc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1C(F)(F)F |(-5.33,-6.54,;-5.33,-5,;-4,-4.24,;-2.67,-5.01,;-1.33,-4.24,;-1.33,-2.7,;-2.67,-1.93,;-2.67,-.39,;-1.33,.38,;,-.39,;1.33,.38,;1.33,1.92,;,2.69,;,4.23,;-1.33,1.92,;2.67,2.69,;4,1.92,;4,.38,;5.33,2.69,;5.33,4.23,;4,5,;4,6.54,;2.67,4.23,;1.33,5,;-4,-2.7,;-5.33,-1.93,;-6.67,-1.16,;-5.33,-.39,;-6.67,-2.7,)|
Show InChI InChI=1S/C20H18F3N3O3/c1-10-9-13(5-6-14(10)16-11(2)18(27)26-25-12(16)3)29-19-17(20(21,22)23)15(28-4)7-8-24-19/h5-9H,1-4H3,(H,26,27)
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4.17n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160894
PNG
(US10093655, Example 64 | US9107923, 64)
Show SMILES COc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1C(F)(F)F |(-5.33,-6.54,;-5.33,-5,;-4,-4.24,;-2.67,-5.01,;-1.33,-4.24,;-1.33,-2.7,;-2.67,-1.93,;-2.67,-.39,;-1.33,.38,;,-.39,;1.33,.38,;1.33,1.92,;,2.69,;,4.23,;-1.33,1.92,;2.67,2.69,;4,1.92,;4,.38,;5.33,2.69,;5.33,4.23,;4,5,;4,6.54,;2.67,4.23,;1.33,5,;-4,-2.7,;-5.33,-1.93,;-6.67,-1.16,;-5.33,-.39,;-6.67,-2.7,)|
Show InChI InChI=1S/C20H18F3N3O3/c1-10-9-13(5-6-14(10)16-11(2)18(27)26-25-12(16)3)29-19-17(20(21,22)23)15(28-4)7-8-24-19/h5-9H,1-4H3,(H,26,27)
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4.17n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Dopamine D1 receptor


(Homo sapiens (Human))
BDBM364218
PNG
(US9856263, 1 | US9856263, 2 | US9856263, 3)
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4.5n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic





Bioorg Med Chem Lett 16: 1335-7 (2006)

More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130480
PNG
(US8822494, 26 | US8822494, 27)
Show SMILES Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)ncc(=O)n1C |(-2.8,-.24,;-1.47,-1.01,;-.14,-.24,;1.2,-1.01,;2.53,-.24,;2.53,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;1.2,-2.55,;-.14,-3.32,;-1.47,-2.55,;-2.8,-3.32,;-2.8,-4.86,;-1.47,-5.63,;-4.14,-5.63,;-5.47,-4.86,;-5.47,-3.32,;-6.81,-2.55,;-4.14,-2.55,;-4.14,-1.01,)|
Show InChI InChI=1S/C20H18N4O2/c1-12-10-14(26-20-16-6-8-21-17(16)7-9-22-20)4-5-15(12)19-13(2)23-11-18(25)24(19)3/h4-11,21H,1-3H3
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4.56n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130451
PNG
(US8822494, 44)
Show SMILES Cc1cc(Oc2nccc3[nH]cc([N+]#[C-])c23)ccc1-c1c(C)ncnc1C |(.84,4.24,;.84,2.7,;-.5,1.93,;-.5,.38,;-1.83,-.38,;-1.83,-1.93,;-.5,-2.69,;-.5,-4.23,;-1.83,-5,;-3.17,-4.23,;-4.63,-4.71,;-5.54,-3.47,;-4.63,-2.22,;-5.11,-.75,;-5.58,.71,;-3.17,-2.69,;.84,-.38,;2.17,.38,;2.17,1.93,;3.5,2.69,;4.84,1.93,;4.84,.38,;6.17,2.69,;6.17,4.23,;4.84,5,;3.5,4.23,;2.17,5,)|
Show InChI InChI=1S/C21H17N5O/c1-12-9-15(5-6-16(12)19-13(2)25-11-26-14(19)3)27-21-20-17(7-8-23-21)24-10-18(20)22-4/h5-11,24H,1-3H3
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4.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130463
PNG
(US8822494, 10 | US8822494, 9)
Show SMILES Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)n[nH]c(=O)c1C |(-2.8,-.24,;-1.47,-1.01,;-.14,-.24,;1.2,-1.01,;2.53,-.24,;2.53,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;1.2,-2.55,;-.14,-3.32,;-1.47,-2.55,;-2.8,-3.32,;-2.8,-4.86,;-1.47,-5.63,;-4.14,-5.63,;-5.47,-4.86,;-5.47,-3.32,;-6.81,-2.55,;-4.14,-2.55,;-4.14,-1.01,)|
Show InChI InChI=1S/C20H18N4O2/c1-11-10-14(26-20-16-6-8-21-17(16)7-9-22-20)4-5-15(11)18-12(2)19(25)24-23-13(18)3/h4-10,21H,1-3H3,(H,24,25)
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4.87n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130463
PNG
(US8822494, 10 | US8822494, 9)
Show SMILES Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)n[nH]c(=O)c1C |(-2.8,-.24,;-1.47,-1.01,;-.14,-.24,;1.2,-1.01,;2.53,-.24,;2.53,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;1.2,-2.55,;-.14,-3.32,;-1.47,-2.55,;-2.8,-3.32,;-2.8,-4.86,;-1.47,-5.63,;-4.14,-5.63,;-5.47,-4.86,;-5.47,-3.32,;-6.81,-2.55,;-4.14,-2.55,;-4.14,-1.01,)|
Show InChI InChI=1S/C20H18N4O2/c1-11-10-14(26-20-16-6-8-21-17(16)7-9-22-20)4-5-15(11)18-12(2)19(25)24-23-13(18)3/h4-10,21H,1-3H3,(H,24,25)
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5.04n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM130479
PNG
(US8822494, 25)
Show SMILES Cc1ncnc(N2CC(F)C2)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F |(-1.47,-5.63,;-2.8,-4.86,;-4.14,-5.63,;-5.47,-4.86,;-5.47,-3.32,;-4.14,-2.55,;-4.14,-1.01,;-3.05,.08,;-4.14,1.17,;-4.14,2.71,;-5.23,.08,;-2.8,-3.32,;-1.47,-2.55,;-1.47,-1.01,;-.14,-.24,;1.2,-1.01,;2.53,-.24,;2.53,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;1.2,2.07,;1.2,-2.55,;-.14,-3.32,;-.14,-4.86,)|
Show InChI InChI=1S/C21H17F2N5O/c1-12-19(20(27-11-26-12)28-9-13(22)10-28)15-3-2-14(8-17(15)23)29-21-16-4-6-24-18(16)5-7-25-21/h2-8,11,13,24H,9-10H2,1H3
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5.09n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US8822494 (2014)


BindingDB Entry DOI: 10.7270/Q27S7MFN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160871
PNG
(US10093655, Example 41 | US9107923, 41)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1Cl |(-5.33,-5.77,;-4,-5,;-2.67,-5.78,;-1.33,-5,;-1.33,-3.47,;-2.67,-2.69,;-2.67,-1.15,;-1.33,-.38,;,-1.15,;1.33,-.38,;1.33,1.15,;,1.93,;,3.47,;-1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,;-4,-3.47,;-5.33,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O2/c1-10-7-8-21-19(17(10)20)25-14-5-6-15(11(2)9-14)16-12(3)18(24)23-22-13(16)4/h5-9H,1-4H3,(H,23,24)
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5.41n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160871
PNG
(US10093655, Example 41 | US9107923, 41)
Show SMILES Cc1ccnc(Oc2ccc(c(C)c2)-c2c(C)n[nH]c(=O)c2C)c1Cl |(-5.33,-5.77,;-4,-5,;-2.67,-5.78,;-1.33,-5,;-1.33,-3.47,;-2.67,-2.69,;-2.67,-1.15,;-1.33,-.38,;,-1.15,;1.33,-.38,;1.33,1.15,;,1.93,;,3.47,;-1.33,1.15,;2.67,1.93,;4,1.15,;4,-.38,;5.33,1.93,;5.33,3.47,;4,4.23,;4,5.78,;2.67,3.47,;1.33,4.23,;-4,-3.47,;-5.33,-2.69,)|
Show InChI InChI=1S/C19H18ClN3O2/c1-10-7-8-21-19(17(10)20)25-14-5-6-15(11(2)9-14)16-12(3)18(24)23-22-13(16)4/h5-9H,1-4H3,(H,23,24)
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5.41n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
Dopamine D1 receptor


(Homo sapiens (Human))
BDBM364218
PNG
(US9856263, 1 | US9856263, 2 | US9856263, 3)
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5.5n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic





Bioorg Med Chem Lett 16: 1335-7 (2006)

More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM289103
PNG
((−)-6-(4-{[3-(Difluoromethoxy)pyridin-2-yl]o...)
Show SMILES Cc1c(-c2ccc(Oc3ncccc3OC(F)F)cc2)n(C)c(=O)nc1=O
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6.91n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160924
PNG
(US9107923, 13)
Show SMILES Cc1cc(Oc2ncccc2OC(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(-5.33,-9.24,;-5.33,-7.7,;-6.67,-6.93,;-6.67,-5.39,;-8,-4.62,;-8,-3.08,;-6.67,-2.31,;-6.67,-.77,;-8,,;-9.34,-.77,;-9.34,-2.31,;-10.67,-3.08,;-12,-2.31,;-13.34,-3.08,;-12,-.77,;-5.33,-4.62,;-4,-5.39,;-4,-6.93,;-2.67,-7.7,;-1.33,-6.93,;-1.33,-5.39,;,-7.7,;1.33,-6.93,;,-9.24,;-1.33,-10.01,;-1.33,-11.55,;-2.67,-9.24,;-4,-10.01,)|
Show InChI InChI=1S/C19H17F2N3O4/c1-10-9-12(27-17-14(28-18(20)21)5-4-8-22-17)6-7-13(10)15-11(2)16(25)23-19(26)24(15)3/h4-9,18H,1-3H3,(H,23,25,26)
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US Patent
6.91n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
Dopamine D1 receptor


(Homo sapiens (Human))
BDBM364363
PNG
(US9856263, 15)
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7.30n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic





Bioorg Med Chem Lett 16: 1335-7 (2006)

More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160876
PNG
(US10093655, Example 46 | US9107923, 46)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)n[nH]c(=O)c1C |(.77,3.47,;.77,1.93,;-.56,1.15,;-.56,-.38,;-1.9,-1.15,;-1.9,-2.69,;-.56,-3.47,;-.56,-5,;-1.9,-5.78,;-3.23,-5,;-3.23,-3.47,;-4.56,-2.69,;-5.33,-1.36,;-6.1,-2.69,;.77,-1.15,;2.1,-.38,;2.1,1.15,;3.44,1.93,;4.77,1.15,;4.77,-.38,;6.1,1.93,;6.1,3.47,;4.77,4.23,;4.77,5.78,;3.44,3.47,;2.1,4.23,)|
Show InChI InChI=1S/C21H21N3O2/c1-12-11-16(26-21-18(15-6-7-15)5-4-10-22-21)8-9-17(12)19-13(2)20(25)24-23-14(19)3/h4-5,8-11,15H,6-7H2,1-3H3,(H,24,25)
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7.66n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Dif...


US Patent US9107923 (2015)


BindingDB Entry DOI: 10.7270/Q2C24V5T
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM160876
PNG
(US10093655, Example 46 | US9107923, 46)
Show SMILES Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)n[nH]c(=O)c1C |(.77,3.47,;.77,1.93,;-.56,1.15,;-.56,-.38,;-1.9,-1.15,;-1.9,-2.69,;-.56,-3.47,;-.56,-5,;-1.9,-5.78,;-3.23,-5,;-3.23,-3.47,;-4.56,-2.69,;-5.33,-1.36,;-6.1,-2.69,;.77,-1.15,;2.1,-.38,;2.1,1.15,;3.44,1.93,;4.77,1.15,;4.77,-.38,;6.1,1.93,;6.1,3.47,;4.77,4.23,;4.77,5.78,;3.44,3.47,;2.1,4.23,)|
Show InChI InChI=1S/C21H21N3O2/c1-12-11-16(26-21-18(15-6-7-15)5-4-10-22-21)8-9-17(12)19-13(2)20(25)24-23-14(19)3/h4-5,8-11,15H,6-7H2,1-3H3,(H,24,25)
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7.66n/an/an/an/an/an/a7.4n/a



Pfizer Inc.

US Patent




US Patent US10093655 (2018)


BindingDB Entry DOI: 10.7270/Q2SQ92F2
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
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
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