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PubMed code 18468904

Compile data set for download or QSAR
Found 48 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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2n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2C receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21342
PNG
((4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[...)
Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34 |c:12|
Show InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
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2.60n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in human A549 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21342
PNG
((4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[...)
Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34 |c:12|
Show InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in human HEK293 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21342
PNG
((4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[...)
Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34 |c:12|
Show InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor expressed in human A549 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21342
PNG
((4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[...)
Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34 |c:12|
Show InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
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4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]INBMeO from human 5HT2A receptor expressed in human A549 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50016900
PNG
((E)-N-[2-(3-Dimethylamino-propylsulfanyl)-phenyl]-...)
Show SMILES CN(C)CCCSc1ccccc1NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+
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13n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in human HEK293 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/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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13n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in human HEK293 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/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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14n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]INBMeO from human 5HT2A receptor expressed in human HEK293 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50016900
PNG
((E)-N-[2-(3-Dimethylamino-propylsulfanyl)-phenyl]-...)
Show SMILES CN(C)CCCSc1ccccc1NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+
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17n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in human A549 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50016900
PNG
((E)-N-[2-(3-Dimethylamino-propylsulfanyl)-phenyl]-...)
Show SMILES CN(C)CCCSc1ccccc1NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+
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22n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]INBMeO from human 5HT2A receptor expressed in human HEK293 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50016900
PNG
((E)-N-[2-(3-Dimethylamino-propylsulfanyl)-phenyl]-...)
Show SMILES CN(C)CCCSc1ccccc1NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+
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24n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]INBMeO from human 5HT2A receptor expressed in human A549 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/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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28n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]INBMeO from human 5HT2A receptor expressed in human A549 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/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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29n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in human A549 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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73n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT6 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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82n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in human A549 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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130n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in human HEK293 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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150n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]INBMeO from human 5HT2A receptor expressed in human HEK293 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]INBMeO from human 5HT2A receptor expressed in human A549 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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189n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to histamine H1 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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231n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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288n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to alpha 1A adrenergic receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D1 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to dopamine uptake transporter


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M5 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT5A receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to histamine H3 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT7 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to histamine H2 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M4 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1D receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D5 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to serotonin uptake transporter


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1E receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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>500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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n/an/an/a 0.0970n/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor expressed in human A549 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50271706
PNG
(CHEMBL482496 | N-(2-[3H-OCH3]benzyl)-2-(2-[3H-OCH3...)
Show SMILES COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
Show InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
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PC sid
UniChem
Article
PubMed
n/an/an/a 0.150n/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor expressed in human HEK293 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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n/an/an/a 2.20n/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor expressed in human A549 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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n/an/an/a 2.70n/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor expressed in human HEK293 cells


Bioorg Med Chem 16: 6116-23 (2008)


Article DOI: 10.1016/j.bmc.2008.04.050
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%