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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50015455   
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 2A


(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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0.100n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50064708
PNG
((R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine ...)
Show SMILES COc1cc(C[C@@H](C)N)c(OC)cc1Br |r|
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/t7-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156192
PNG
((1R,2R)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@@H]([C@@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156193
PNG
((1R,2R)-2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-p...)
Show SMILES COc1cc([C@@H](O)[C@@H](C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO3/c1-6(13)11(14)7-4-10(16-3)8(12)5-9(7)15-2/h4-6,11,14H,13H2,1-3H3/t6-,11+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156184
PNG
((1R,2S)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@H]([C@@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156189
PNG
((1R,2S)-2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-p...)
Show SMILES COc1cc([C@@H](O)[C@H](C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO3/c1-6(13)11(14)7-4-10(16-3)8(12)5-9(7)15-2/h4-6,11,14H,13H2,1-3H3/t6-,11-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156188
PNG
(2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy-ethylam...)
Show SMILES COC(CN)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C11H16BrNO3/c1-14-9-5-8(12)10(15-2)4-7(9)11(6-13)16-3/h4-5,11H,6,13H2,1-3H3
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2n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156191
PNG
(2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-ethanol |...)
Show SMILES COc1cc(C(O)CN)c(OC)cc1Br
Show InChI InChI=1S/C10H14BrNO3/c1-14-9-4-7(11)10(15-2)3-6(9)8(13)5-12/h3-4,8,13H,5,12H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156195
PNG
((1S,2S)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@H]([C@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12+/m0/s1
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6n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156186
PNG
(1-(4-Bromo-2,5-dimethoxy-benzyl)-propylamine | CHE...)
Show SMILES CCC(N)Cc1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO2/c1-4-9(14)5-8-6-12(16-3)10(13)7-11(8)15-2/h6-7,9H,4-5,14H2,1-3H3
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7.60n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50098528
PNG
((R)-2-(2,5-Dimethoxy-phenyl)-1-methyl-ethylamine |...)
Show SMILES COc1ccc(OC)c(C[C@@H](C)N)c1
Show InChI InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3/t8-/m1/s1
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9.20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156196
PNG
((1S,2R)-2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-p...)
Show SMILES COc1cc([C@H](O)[C@@H](C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO3/c1-6(13)11(14)7-4-10(16-3)8(12)5-9(7)15-2/h4-6,11,14H,13H2,1-3H3/t6-,11-/m1/s1
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9.20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156187
PNG
((1S,2S)-2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-p...)
Show SMILES COc1cc([C@H](O)[C@H](C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO3/c1-6(13)11(14)7-4-10(16-3)8(12)5-9(7)15-2/h4-6,11,14H,13H2,1-3H3/t6-,11+/m0/s1
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10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156185
PNG
((1S,2R)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@@H]([C@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12-/m0/s1
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17.4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156190
PNG
((1R,2S)-2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-b...)
Show SMILES CC[C@H](N)[C@H](O)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-4-9(14)12(15)7-5-11(17-3)8(13)6-10(7)16-2/h5-6,9,12,15H,4,14H2,1-3H3/t9-,12+/m0/s1
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20.3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156194
PNG
(2-(4-Bromo-2,5-dimethoxy-phenyl)-morpholine | CHEM...)
Show SMILES COc1cc(C2CNCCO2)c(OC)cc1Br
Show InChI InChI=1S/C12H16BrNO3/c1-15-10-6-9(13)11(16-2)5-8(10)12-7-14-3-4-17-12/h5-6,12,14H,3-4,7H2,1-2H3
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20.6n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity for 5-HT2A serotonin receptor


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156185
PNG
((1S,2R)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@@H]([C@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12-/m0/s1
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n/an/an/an/a 5.04E+3n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156192
PNG
((1R,2R)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@@H]([C@@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12+/m1/s1
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n/an/an/an/a 130n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156193
PNG
((1R,2R)-2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-p...)
Show SMILES COc1cc([C@@H](O)[C@@H](C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO3/c1-6(13)11(14)7-4-10(16-3)8(12)5-9(7)15-2/h4-6,11,14H,13H2,1-3H3/t6-,11+/m1/s1
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n/an/an/an/a 100n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156195
PNG
((1S,2S)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@H]([C@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12+/m0/s1
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n/an/an/an/a 1.41E+3n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156184
PNG
((1R,2S)-2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy...)
Show SMILES CO[C@H]([C@@H](C)N)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C12H18BrNO3/c1-7(14)12(17-4)8-5-11(16-3)9(13)6-10(8)15-2/h5-7,12H,14H2,1-4H3/t7-,12-/m1/s1
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n/an/an/an/a 1.33E+3n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50064708
PNG
((R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine ...)
Show SMILES COc1cc(C[C@@H](C)N)c(OC)cc1Br |r|
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/t7-/m1/s1
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n/an/an/an/a 20n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50098528
PNG
((R)-2-(2,5-Dimethoxy-phenyl)-1-methyl-ethylamine |...)
Show SMILES COc1ccc(OC)c(C[C@@H](C)N)c1
Show InChI InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3/t8-/m1/s1
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n/an/an/an/a 740n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156188
PNG
(2-(4-Bromo-2,5-dimethoxy-phenyl)-2-methoxy-ethylam...)
Show SMILES COC(CN)c1cc(OC)c(Br)cc1OC
Show InChI InChI=1S/C11H16BrNO3/c1-14-9-5-8(12)10(15-2)4-7(9)11(6-13)16-3/h4-5,11H,6,13H2,1-3H3
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n/an/an/an/a 120n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50156189
PNG
((1R,2S)-2-Amino-1-(4-bromo-2,5-dimethoxy-phenyl)-p...)
Show SMILES COc1cc([C@@H](O)[C@H](C)N)c(OC)cc1Br
Show InChI InChI=1S/C11H16BrNO3/c1-6(13)11(14)7-4-10(16-3)8(12)5-9(7)15-2/h4-6,11,14H,13H2,1-3H3/t6-,11-/m0/s1
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n/an/an/an/a 840n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(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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n/an/an/an/a 60n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells


J Med Chem 47: 6034-41 (2004)


Article DOI: 10.1021/jm040082s
BindingDB Entry DOI: 10.7270/Q2R78DQ8
More data for this
Ligand-Target Pair