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PubMed code 16970404

Compile data set for download or QSAR
Found 22 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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194747
PNG
(((R)-4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)met...)
Show SMILES COc1cc(Br)c(OC)c2C[C@@H](CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50194747
PNG
(((R)-4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)met...)
Show SMILES COc1cc(Br)c(OC)c2C[C@@H](CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50005267
PNG
(2,5-dimethoxy-4-bromophenethylamine | 2-(4-Bromo-2...)
Show SMILES COc1cc(CCN)c(OC)cc1Br
Show InChI InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
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0.660n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50194752
PNG
((+/-)-(4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)m...)
Show SMILES COc1cc(Br)c(OC)c2CC(CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3
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0.730n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194752
PNG
((+/-)-(4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)m...)
Show SMILES COc1cc(Br)c(OC)c2CC(CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3
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0.75n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50005267
PNG
(2,5-dimethoxy-4-bromophenethylamine | 2-(4-Bromo-2...)
Show SMILES COc1cc(CCN)c(OC)cc1Br
Show InChI InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
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0.880n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50194750
PNG
(((S)-4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)met...)
Show SMILES COc1cc(Br)c(OC)c2C[C@H](CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m1/s1
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15n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194750
PNG
(((S)-4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)met...)
Show SMILES COc1cc(Br)c(OC)c2C[C@H](CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m1/s1
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42n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194751
PNG
(C-(5-bromo-4,7-dimethoxyindan-1-yl)methylamine | C...)
Show SMILES COc1cc(Br)c(OC)c2CCC(CN)c12
Show InChI InChI=1S/C12H16BrNO2/c1-15-10-5-9(13)12(16-2)8-4-3-7(6-14)11(8)10/h5,7H,3-4,6,14H2,1-2H3
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47n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50194751
PNG
(C-(5-bromo-4,7-dimethoxyindan-1-yl)methylamine | C...)
Show SMILES COc1cc(Br)c(OC)c2CCC(CN)c12
Show InChI InChI=1S/C12H16BrNO2/c1-15-10-5-9(13)12(16-2)8-4-3-7(6-14)11(8)10/h5,7H,3-4,6,14H2,1-2H3
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53n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194749
PNG
(C-(3-bromo-5-methoxy-1,6,7,8,9,9a-hexahydro-2-oxab...)
Show SMILES COc1cc(Br)c2OC[C@H]3CCC[C@H](CN)c1c23
Show InChI InChI=1S/C14H18BrNO2/c1-17-11-5-10(15)14-13-9(7-18-14)4-2-3-8(6-16)12(11)13/h5,8-9H,2-4,6-7,16H2,1H3/t8-,9-/m1/s1
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74n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50194749
PNG
(C-(3-bromo-5-methoxy-1,6,7,8,9,9a-hexahydro-2-oxab...)
Show SMILES COc1cc(Br)c2OC[C@H]3CCC[C@H](CN)c1c23
Show InChI InChI=1S/C14H18BrNO2/c1-17-11-5-10(15)14-13-9(7-18-14)4-2-3-8(6-16)12(11)13/h5,8-9H,2-4,6-7,16H2,1H3/t8-,9-/m1/s1
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170n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194748
PNG
(C-(3-bromo-5-methoxy-1,6,7,8,9,9a-hexahydro-2-oxab...)
Show SMILES COc1cc(Br)c2OC[C@H]3CCC[C@@H](CN)c1c23
Show InChI InChI=1S/C14H18BrNO2/c1-17-11-5-10(15)14-13-9(7-18-14)4-2-3-8(6-16)12(11)13/h5,8-9H,2-4,6-7,16H2,1H3/t8-,9+/m0/s1
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170n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50194748
PNG
(C-(3-bromo-5-methoxy-1,6,7,8,9,9a-hexahydro-2-oxab...)
Show SMILES COc1cc(Br)c2OC[C@H]3CCC[C@@H](CN)c1c23
Show InChI InChI=1S/C14H18BrNO2/c1-17-11-5-10(15)14-13-9(7-18-14)4-2-3-8(6-16)12(11)13/h5,8-9H,2-4,6-7,16H2,1H3/t8-,9+/m0/s1
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200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194750
PNG
(((S)-4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)met...)
Show SMILES COc1cc(Br)c(OC)c2C[C@H](CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of arachidonic acid release


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194750
PNG
(((S)-4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)met...)
Show SMILES COc1cc(Br)c(OC)c2C[C@H](CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m1/s1
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n/an/an/an/a 460n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of phospholipase C-mediated IP production


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194752
PNG
((+/-)-(4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)m...)
Show SMILES COc1cc(Br)c(OC)c2CC(CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3
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n/an/an/an/a 36n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of phospholipase C-mediated IP production


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194747
PNG
(((R)-4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)met...)
Show SMILES COc1cc(Br)c(OC)c2C[C@@H](CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m0/s1
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n/an/an/an/a 1.18E+3n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of arachidonic acid release


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50005267
PNG
(2,5-dimethoxy-4-bromophenethylamine | 2-(4-Bromo-2...)
Show SMILES COc1cc(CCN)c(OC)cc1Br
Show InChI InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
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n/an/an/an/a 27n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of phospholipase C-mediated IP production


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194750
PNG
(((S)-4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)met...)
Show SMILES COc1cc(Br)c(OC)c2C[C@H](CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of 2-arachidonylglycerol production


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194747
PNG
(((R)-4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)met...)
Show SMILES COc1cc(Br)c(OC)c2C[C@@H](CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m0/s1
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n/an/an/an/a 1.12E+3n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of 2-arachidonylglycerol production


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50194747
PNG
(((R)-4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)met...)
Show SMILES COc1cc(Br)c(OC)c2C[C@@H](CN)c12
Show InChI InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m0/s1
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n/an/an/an/a 18n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of phospholipase C-mediated IP production


J Med Chem 49: 5794-803 (2006)


Article DOI: 10.1021/jm060656o
BindingDB Entry DOI: 10.7270/Q2NS0TH3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%