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Compile Data Set for Download or QSAR

Found 456 hits with Last Name = 'kelley' and Initial = 'c'   
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
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202396
PNG
((RR/SS)-2-[1-(3,4-dichlorophenyl)butyl]piperidine ...)
Show SMILES CCCC(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H21Cl2N/c1-2-5-12(15-6-3-4-9-18-15)11-7-8-13(16)14(17)10-11/h7-8,10,12,15,18H,2-6,9H2,1H3
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0.970n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202400
PNG
((RR/SS)-2-[1-(3,4-dichlorophenyl)-3-methylbutyl]-p...)
Show SMILES CC(C)CC(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H23Cl2N/c1-11(2)9-13(16-5-3-4-8-19-16)12-6-7-14(17)15(18)10-12/h6-7,10-11,13,16,19H,3-5,8-9H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202391
PNG
((RS/SR)-methyl 2-(3,4-dichlorophenyl)-2-(piperidin...)
Show SMILES COC(=O)C(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202404
PNG
((RR/SS)-2-[1-(3,4-dichlorophenyl)pentyl]piperidine...)
Show SMILES CCCCC(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H23Cl2N/c1-2-3-6-13(16-7-4-5-10-19-16)12-8-9-14(17)15(18)11-12/h8-9,11,13,16,19H,2-7,10H2,1H3
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2.30n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309834
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((7-chloro-1H-indol-...)
Show SMILES Clc1cccc2ccn(Cc3ccc(cc3)C(=O)N3CC[C@@H](C3)N3CCCC3)c12 |r|
Show InChI InChI=1S/C24H26ClN3O/c25-22-5-3-4-19-10-14-27(23(19)22)16-18-6-8-20(9-7-18)24(29)28-15-11-21(17-28)26-12-1-2-13-26/h3-10,14,21H,1-2,11-13,15-17H2/t21-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309848
PNG
((R)-1,3'-bipyrrolidin-1'-yl(4-((2-methyl-1H-benzo[...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(cc1)C(=O)N1CC[C@H](C1)N1CCCC1 |r|
Show InChI InChI=1S/C24H28N4O/c1-18-25-22-6-2-3-7-23(22)28(18)16-19-8-10-20(11-9-19)24(29)27-15-12-21(17-27)26-13-4-5-14-26/h2-3,6-11,21H,4-5,12-17H2,1H3/t21-/m1/s1
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3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202384
PNG
((RR/SS)-2-[1-(4-chlorophenyl)-4-methylpentyl]piper...)
Show SMILES CC(C)CCC(C1CCCCN1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H26ClN/c1-13(2)6-11-16(17-5-3-4-12-19-17)14-7-9-15(18)10-8-14/h7-10,13,16-17,19H,3-6,11-12H2,1-2H3
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3.60n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202402
PNG
((RR/SS)-2-[1-(3-chlorophenyl)-3-methylbutyl]piperi...)
Show SMILES CC(C)CC(C1CCCCN1)c1cccc(Cl)c1
Show InChI InChI=1S/C16H24ClN/c1-12(2)10-15(16-8-3-4-9-18-16)13-6-5-7-14(17)11-13/h5-7,11-12,15-16,18H,3-4,8-10H2,1-2H3
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3.70n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50202396
PNG
((RR/SS)-2-[1-(3,4-dichlorophenyl)butyl]piperidine ...)
Show SMILES CCCC(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H21Cl2N/c1-2-5-12(15-6-3-4-9-18-15)11-7-8-13(16)14(17)10-11/h7-8,10,12,15,18H,2-6,9H2,1H3
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3.90n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309847
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((2-methyl-1H-benzo[...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(cc1)C(=O)N1CC[C@@H](C1)N1CCCC1 |r|
Show InChI InChI=1S/C24H28N4O/c1-18-25-22-6-2-3-7-23(22)28(18)16-19-8-10-20(11-9-19)24(29)27-15-12-21(17-27)26-13-4-5-14-26/h2-3,6-11,21H,4-5,12-17H2,1H3/t21-/m0/s1
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5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202405
PNG
((RR/SS)-2-[1-(3,4-dichlorophenyl)-3-methylbutyl]-1...)
Show SMILES CC(C)CC(C1CCCCN1C)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H25Cl2N/c1-12(2)10-14(17-6-4-5-9-20(17)3)13-7-8-15(18)16(19)11-13/h7-8,11-12,14,17H,4-6,9-10H2,1-3H3
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6.60n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202388
PNG
((RR/SS)-2-[1-(4-chlorophenyl)pentyl]piperidine | (...)
Show SMILES CCCCC(C1CCCCN1)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H24ClN/c1-2-3-6-15(16-7-4-5-12-18-16)13-8-10-14(17)11-9-13/h8-11,15-16,18H,2-7,12H2,1H3
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7.80n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50091067
PNG
(2-[2-Methoxy-4-(3-phenyl-propyl)-phenyl]-1-methyl-...)
Show SMILES COc1cc(CCCc2ccccc2)ccc1CC(C)N
Show InChI InChI=1S/C19H25NO/c1-15(20)13-18-12-11-17(14-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3
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8n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-Ketanserin as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202389
PNG
((RR/SS)-2-[1-(4-chlorophenyl)-2-cyclopentylethyl]-...)
Show SMILES Clc1ccc(cc1)C(CC1CCCC1)C1CCCCN1
Show InChI InChI=1S/C18H26ClN/c19-16-10-8-15(9-11-16)17(13-14-5-1-2-6-14)18-7-3-4-12-20-18/h8-11,14,17-18,20H,1-7,12-13H2
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9.40n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309837
PNG
(1,3'-bipyrrolidin-1'-yl(4-((2-phenyl-1H-benzo[d]im...)
Show SMILES O=C(N1CCC(C1)N1CCCC1)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C29H30N4O/c34-29(32-19-16-25(21-32)31-17-6-7-18-31)24-14-12-22(13-15-24)20-33-27-11-5-4-10-26(27)30-28(33)23-8-2-1-3-9-23/h1-5,8-15,25H,6-7,16-21H2
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10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309845
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((1H-benzo[d]imidazo...)
Show SMILES O=C(N1CC[C@@H](C1)N1CCCC1)c1ccc(Cn2cnc3ccccc23)cc1 |r|
Show InChI InChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2/t20-/m0/s1
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10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202395
PNG
((RS/SR)-2-[1-(4-chlorophenyl)butyl]piperidine | CH...)
Show SMILES CCCC(C1CCCCN1)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H22ClN/c1-2-5-14(15-6-3-4-11-17-15)12-7-9-13(16)10-8-12/h7-10,14-15,17H,2-6,11H2,1H3
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11n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50202404
PNG
((RR/SS)-2-[1-(3,4-dichlorophenyl)pentyl]piperidine...)
Show SMILES CCCCC(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H23Cl2N/c1-2-3-6-13(16-7-4-5-10-19-16)12-8-9-14(17)15(18)11-12/h8-9,11,13,16,19H,2-7,10H2,1H3
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12n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50104820
PNG
(2-[2-Methoxy-4-(3-phenyl-propyl)-phenyl]-ethylamin...)
Show SMILES COc1cc(CCCc2ccccc2)ccc1CCN
Show InChI InChI=1S/C18H23NO/c1-20-18-14-16(10-11-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,14H,5,8-9,12-13,19H2,1H3
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12n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-DOB as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50104815
PNG
(2-[2-Methoxy-5-(3-phenyl-propyl)-phenyl]-1-methyl-...)
Show SMILES COc1ccc(CCCc2ccccc2)cc1CC(C)N
Show InChI InChI=1S/C19H25NO/c1-15(20)13-18-14-17(11-12-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-Ketanserin as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50202391
PNG
((RS/SR)-methyl 2-(3,4-dichlorophenyl)-2-(piperidin...)
Show SMILES COC(=O)C(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3
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14n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309851
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((1H-indol-1-yl)meth...)
Show SMILES O=C(N1CC[C@@H](C1)N1CCCC1)c1ccc(Cn2ccc3ccccc23)cc1 |r|
Show InChI InChI=1S/C24H27N3O/c28-24(27-16-12-22(18-27)25-13-3-4-14-25)21-9-7-19(8-10-21)17-26-15-11-20-5-1-2-6-23(20)26/h1-2,5-11,15,22H,3-4,12-14,16-18H2/t22-/m0/s1
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15n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202381
PNG
((RR/SS)-2-[1-(4-chlorophenyl)-3-methylbutyl]pipero...)
Show SMILES CC(C)CC(C1CCCCN1)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H24ClN/c1-12(2)11-15(16-5-3-4-10-18-16)13-6-8-14(17)9-7-13/h6-9,12,15-16,18H,3-5,10-11H2,1-2H3
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16n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309843
PNG
((3-(dimethylamino)pyrrolidin-1-yl)(4-((2-methyl-1H...)
Show SMILES CN(C)C1CCN(C1)C(=O)c1ccc(Cn2c(C)nc3ccccc23)cc1
Show InChI InChI=1S/C22H26N4O/c1-16-23-20-6-4-5-7-21(20)26(16)14-17-8-10-18(11-9-17)22(27)25-13-12-19(15-25)24(2)3/h4-11,19H,12-15H2,1-3H3
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17n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50104820
PNG
(2-[2-Methoxy-4-(3-phenyl-propyl)-phenyl]-ethylamin...)
Show SMILES COc1cc(CCCc2ccccc2)ccc1CCN
Show InChI InChI=1S/C18H23NO/c1-20-18-14-16(10-11-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,14H,5,8-9,12-13,19H2,1H3
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18n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-Ketanserin as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50104828
PNG
(2-[2-Methoxy-4-(5-phenyl-pentyl)-phenyl]-ethylamin...)
Show SMILES COc1cc(CCCCCc2ccccc2)ccc1CCN
Show InChI InChI=1S/C20H27NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15,21H2,1H3
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18n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-DOB as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50104828
PNG
(2-[2-Methoxy-4-(5-phenyl-pentyl)-phenyl]-ethylamin...)
Show SMILES COc1cc(CCCCCc2ccccc2)ccc1CCN
Show InChI InChI=1S/C20H27NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15,21H2,1H3
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19n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]-mesulergine as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50104815
PNG
(2-[2-Methoxy-5-(3-phenyl-propyl)-phenyl]-1-methyl-...)
Show SMILES COc1ccc(CCCc2ccccc2)cc1CC(C)N
Show InChI InChI=1S/C19H25NO/c1-15(20)13-18-14-17(11-12-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3
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19n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-DOB as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50104818
PNG
(2-[2-Methoxy-5-(3-phenyl-propyl)-phenyl]-ethylamin...)
Show SMILES COc1ccc(CCCc2ccccc2)cc1CCN
Show InChI InChI=1S/C18H23NO/c1-20-18-11-10-16(14-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,14H,5,8-9,12-13,19H2,1H3
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20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-Ketanserin as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50309834
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((7-chloro-1H-indol-...)
Show SMILES Clc1cccc2ccn(Cc3ccc(cc3)C(=O)N3CC[C@@H](C3)N3CCCC3)c12 |r|
Show InChI InChI=1S/C24H26ClN3O/c25-22-5-3-4-19-10-14-27(23(19)22)16-18-6-8-20(9-7-18)24(29)28-15-11-21(17-28)26-12-1-2-13-26/h3-10,14,21H,1-2,11-13,15-17H2/t21-/m0/s1
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21.7n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to rat histamine H3 receptor


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202387
PNG
((RR/SS)-2-[1-(3-methoxyphenyl)-3-methylbutyl]piper...)
Show SMILES COc1cccc(c1)C(CC(C)C)C1CCCCN1
Show InChI InChI=1S/C17H27NO/c1-13(2)11-16(17-9-4-5-10-18-17)14-7-6-8-15(12-14)19-3/h6-8,12-13,16-18H,4-5,9-11H2,1-3H3
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22n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50104814
PNG
(2-(4-Benzyl-2-methoxy-phenyl)-ethylamine | CHEMBL1...)
Show SMILES COc1cc(Cc2ccccc2)ccc1CCN
Show InChI InChI=1S/C16H19NO/c1-18-16-12-14(7-8-15(16)9-10-17)11-13-5-3-2-4-6-13/h2-8,12H,9-11,17H2,1H3
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23n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-Ketanserin as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309844
PNG
(1,3'-bipyrrolidin-1'-yl(4-((1H-benzo[d]imidazol-1-...)
Show SMILES O=C(N1CCC(C1)N1CCCC1)c1ccc(Cn2cnc3ccccc23)cc1
Show InChI InChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2
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23n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50202402
PNG
((RR/SS)-2-[1-(3-chlorophenyl)-3-methylbutyl]piperi...)
Show SMILES CC(C)CC(C1CCCCN1)c1cccc(Cl)c1
Show InChI InChI=1S/C16H24ClN/c1-12(2)10-15(16-8-3-4-9-18-16)13-6-5-7-14(17)11-13/h5-7,11-12,15-16,18H,3-4,8-10H2,1-2H3
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23n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202394
PNG
((RR/SS)-2-[1-(4-chlorophenyl)hexyl]piperidine | (R...)
Show SMILES CCCCCC(C1CCCCN1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H26ClN/c1-2-3-4-7-16(17-8-5-6-13-19-17)14-9-11-15(18)12-10-14/h9-12,16-17,19H,2-8,13H2,1H3
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23n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202398
PNG
((RR/SS)-2-[1-(4-chlorophenyl)-3-phenylpropyl]piper...)
Show SMILES Clc1ccc(cc1)C(CCc1ccccc1)C1CCCCN1
Show InChI InChI=1S/C20H24ClN/c21-18-12-10-17(11-13-18)19(20-8-4-5-15-22-20)14-9-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20,22H,4-5,8-9,14-15H2
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24n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50202400
PNG
((RR/SS)-2-[1-(3,4-dichlorophenyl)-3-methylbutyl]-p...)
Show SMILES CC(C)CC(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H23Cl2N/c1-11(2)9-13(16-5-3-4-8-19-16)12-6-7-14(17)15(18)10-12/h6-7,10-11,13,16,19H,3-5,8-9H2,1-2H3
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25n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202383
PNG
((RR/SS)-methyl 2-(4-chlorophenyl)-2-(piperidin-2-y...)
Show SMILES COC(=O)C(C1CCCCN1)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3
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25n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309846
PNG
((R)-1,3'-bipyrrolidin-1'-yl(4-((1H-benzo[d]imidazo...)
Show SMILES O=C(N1CC[C@H](C1)N1CCCC1)c1ccc(Cn2cnc3ccccc23)cc1 |r|
Show InChI InChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2/t20-/m1/s1
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27n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202404
PNG
((RR/SS)-2-[1-(3,4-dichlorophenyl)pentyl]piperidine...)
Show SMILES CCCCC(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H23Cl2N/c1-2-3-6-13(16-7-4-5-10-19-16)12-8-9-14(17)15(18)11-12/h8-9,11,13,16,19H,2-7,10H2,1H3
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29n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50202396
PNG
((RR/SS)-2-[1-(3,4-dichlorophenyl)butyl]piperidine ...)
Show SMILES CCCC(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H21Cl2N/c1-2-5-12(15-6-3-4-9-18-15)11-7-8-13(16)14(17)10-11/h7-8,10,12,15,18H,2-6,9H2,1H3
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30n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50104818
PNG
(2-[2-Methoxy-5-(3-phenyl-propyl)-phenyl]-ethylamin...)
Show SMILES COc1ccc(CCCc2ccccc2)cc1CCN
Show InChI InChI=1S/C18H23NO/c1-20-18-11-10-16(14-17(18)12-13-19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-11,14H,5,8-9,12-13,19H2,1H3
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30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-DOB as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50014990
PNG
(1-(2,5-dimethoxy-4-(3-phenylpropyl)phenyl)propan-2...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1CCCc1ccccc1
Show InChI InChI=1S/C20H27NO2/c1-15(21)12-18-14-19(22-2)17(13-20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-15H,7,10-12,21H2,1-3H3
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30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-Ketanserin as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202400
PNG
((RR/SS)-2-[1-(3,4-dichlorophenyl)-3-methylbutyl]-p...)
Show SMILES CC(C)CC(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H23Cl2N/c1-11(2)9-13(16-5-3-4-8-19-16)12-6-7-14(17)15(18)10-12/h6-7,10-11,13,16,19H,3-5,8-9H2,1-2H3
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31n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50202404
PNG
((RR/SS)-2-[1-(3,4-dichlorophenyl)pentyl]piperidine...)
Show SMILES CCCCC(C1CCCCN1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H23Cl2N/c1-2-3-6-13(16-7-4-5-10-19-16)12-8-9-14(17)15(18)11-12/h8-9,11,13,16,19H,2-7,10H2,1H3
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31n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human NET expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50005257
PNG
((+)-2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethy...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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32n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-Ketanserin as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50104812
PNG
(2-{5-[2-(4-Bromo-phenyl)-ethoxy]-2-methoxy-phenyl}...)
Show SMILES COc1ccc(OCCc2ccc(Br)cc2)cc1CCN
Show InChI InChI=1S/C17H20BrNO2/c1-20-17-7-6-16(12-14(17)8-10-19)21-11-9-13-2-4-15(18)5-3-13/h2-7,12H,8-11,19H2,1H3
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35n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-DOB as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202393
PNG
((RR/SS)-2-[(4-chlorophenyl)cyclopentylmethyl]-pipe...)
Show SMILES Clc1ccc(cc1)C(C1CCCC1)C1CCCCN1
Show InChI InChI=1S/C17H24ClN/c18-15-10-8-14(9-11-15)17(13-5-1-2-6-13)16-7-3-4-12-19-16/h8-11,13,16-17,19H,1-7,12H2
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36n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50202382
PNG
((RR/SS)-2-[1-(4-chlorophenyl)propyl]piperidine | (...)
Show SMILES CCC(C1CCCCN1)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H20ClN/c1-2-13(14-5-3-4-10-16-14)11-6-8-12(15)9-7-11/h6-9,13-14,16H,2-5,10H2,1H3
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37n/an/an/an/an/an/an/an/a



Massachusetts College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells


J Med Chem 50: 219-32 (2007)


Article DOI: 10.1021/jm0608614
BindingDB Entry DOI: 10.7270/Q2PN96F3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50104829
PNG
(2-[2-Methoxy-4-(4-phenyl-butyl)-phenyl]-ethylamine...)
Show SMILES COc1cc(CCCCc2ccccc2)ccc1CCN
Show InChI InChI=1S/C19H25NO/c1-21-19-15-17(11-12-18(19)13-14-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12,15H,5-6,9-10,13-14,20H2,1H3
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42n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]-DOB as radioligand


J Med Chem 44: 3283-91 (2001)


BindingDB Entry DOI: 10.7270/Q2MW2GFJ
More data for this
Ligand-Target Pair
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