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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50007565   
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))
BDBM50064703
PNG
((R)-2-(8-Bromo-2,3,6,7-tetrahydro-benzo[1,2-b;4,5-...)
Show SMILES C[C@@H](N)Cc1c2CCOc2c(Br)c2CCOc12
Show InChI InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3/t7-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor using [125 I]DOI as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50064703
PNG
((R)-2-(8-Bromo-2,3,6,7-tetrahydro-benzo[1,2-b;4,5-...)
Show SMILES C[C@@H](N)Cc1c2CCOc2c(Br)c2CCOc12
Show InChI InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3/t7-/m1/s1
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0.480n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor using [125 I]DOI as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50064703
PNG
((R)-2-(8-Bromo-2,3,6,7-tetrahydro-benzo[1,2-b;4,5-...)
Show SMILES C[C@@H](N)Cc1c2CCOc2c(Br)c2CCOc12
Show InChI InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3/t7-/m1/s1
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1.15n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor using [3H]-rauwolscine as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50064703
PNG
((R)-2-(8-Bromo-2,3,6,7-tetrahydro-benzo[1,2-b;4,5-...)
Show SMILES C[C@@H](N)Cc1c2CCOc2c(Br)c2CCOc12
Show InChI InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3/t7-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor using [3H]-5-HT 2B as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50064703
PNG
((R)-2-(8-Bromo-2,3,6,7-tetrahydro-benzo[1,2-b;4,5-...)
Show SMILES C[C@@H](N)Cc1c2CCOc2c(Br)c2CCOc12
Show InChI InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3/t7-/m1/s1
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2.28n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor using [3H]- mesulergine as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50064706
PNG
((2aS,4R)-8-Bromo-6-methoxy-2a,3,4,5-tetrahydro-2H-...)
Show SMILES COc1cc(Br)c2OC[C@H]3C[C@@H](N)Cc1c23
Show InChI InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7-/m1/s1
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5.96n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor using [125 I]DOI as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50064703
PNG
((R)-2-(8-Bromo-2,3,6,7-tetrahydro-benzo[1,2-b;4,5-...)
Show SMILES C[C@@H](N)Cc1c2CCOc2c(Br)c2CCOc12
Show InChI InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3/t7-/m1/s1
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11n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor using [3H]-ketanserin as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50064706
PNG
((2aS,4R)-8-Bromo-6-methoxy-2a,3,4,5-tetrahydro-2H-...)
Show SMILES COc1cc(Br)c2OC[C@H]3C[C@@H](N)Cc1c23
Show InChI InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7-/m1/s1
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13n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor using [125 I]DOI as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50064703
PNG
((R)-2-(8-Bromo-2,3,6,7-tetrahydro-benzo[1,2-b;4,5-...)
Show SMILES C[C@@H](N)Cc1c2CCOc2c(Br)c2CCOc12
Show InChI InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3/t7-/m1/s1
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18n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Affinity at [3H]-ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
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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22n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Affinity at [3H]-ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50064706
PNG
((2aS,4R)-8-Bromo-6-methoxy-2a,3,4,5-tetrahydro-2H-...)
Show SMILES COc1cc(Br)c2OC[C@H]3C[C@@H](N)Cc1c23
Show InChI InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7-/m1/s1
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90n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor using [3H]- mesulergine as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50064706
PNG
((2aS,4R)-8-Bromo-6-methoxy-2a,3,4,5-tetrahydro-2H-...)
Show SMILES COc1cc(Br)c2OC[C@H]3C[C@@H](N)Cc1c23
Show InChI InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7-/m1/s1
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240n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor using [3H]-ketanserin as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50064706
PNG
((2aS,4R)-8-Bromo-6-methoxy-2a,3,4,5-tetrahydro-2H-...)
Show SMILES COc1cc(Br)c2OC[C@H]3C[C@@H](N)Cc1c23
Show InChI InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7-/m1/s1
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255n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor using [3H]- rauwolscine as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50064706
PNG
((2aS,4R)-8-Bromo-6-methoxy-2a,3,4,5-tetrahydro-2H-...)
Show SMILES COc1cc(Br)c2OC[C@H]3C[C@@H](N)Cc1c23
Show InChI InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7-/m1/s1
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263n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor using [3H]-5-HT 2B as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50064704
PNG
(((2aS,4R)-6-Methoxy-2a,3,4,5-tetrahydro-2H-naphtho...)
Show SMILES CCCN(CCC)[C@@H]1C[C@@H]2COc3ccc(OC)c(C1)c23
Show InChI InChI=1S/C18H27NO2/c1-4-8-19(9-5-2)14-10-13-12-21-17-7-6-16(20-3)15(11-14)18(13)17/h6-7,13-14H,4-5,8-12H2,1-3H3/t13-,14-/m1/s1
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644n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Affinity at [3H]-ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50064707
PNG
(((2aS,4R)-6-Methoxy-2a,3,4,5-tetrahydro-2H-naphtho...)
Show SMILES COc1ccc2OC[C@H]3C[C@H](Cc1c23)N(C)C
Show InChI InChI=1S/C14H19NO2/c1-15(2)10-6-9-8-17-13-5-4-12(16-3)11(7-10)14(9)13/h4-5,9-10H,6-8H2,1-3H3/t9-,10-/m1/s1
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967n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Affinity at [3H]-ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50064706
PNG
((2aS,4R)-8-Bromo-6-methoxy-2a,3,4,5-tetrahydro-2H-...)
Show SMILES COc1cc(Br)c2OC[C@H]3C[C@@H](N)Cc1c23
Show InChI InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7-/m1/s1
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1.05E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Affinity at [3H]-ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50064705
PNG
((2aR,4R)-8-Bromo-6-methoxy-2a,3,4,5-tetrahydro-2H-...)
Show SMILES COc1cc(Br)c2OC[C@@H]3C[C@@H](N)Cc1c23
Show InChI InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7+/m0/s1
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3.88E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Affinity at [3H]-ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50064705
PNG
((2aR,4R)-8-Bromo-6-methoxy-2a,3,4,5-tetrahydro-2H-...)
Show SMILES COc1cc(Br)c2OC[C@@H]3C[C@@H](N)Cc1c23
Show InChI InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7+/m0/s1
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4.19E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor using [125 I]DOI as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50064703
PNG
((R)-2-(8-Bromo-2,3,6,7-tetrahydro-benzo[1,2-b;4,5-...)
Show SMILES C[C@@H](N)Cc1c2CCOc2c(Br)c2CCOc12
Show InChI InChI=1S/C13H16BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h7H,2-6,15H2,1H3/t7-/m1/s1
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4.30E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Affinity at [3H]-8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor in rat brain homogenate was determined


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(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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6.10E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Affinity at [3H]-8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor in rat brain homogenate was determined


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50064705
PNG
((2aR,4R)-8-Bromo-6-methoxy-2a,3,4,5-tetrahydro-2H-...)
Show SMILES COc1cc(Br)c2OC[C@@H]3C[C@@H](N)Cc1c23
Show InChI InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7+/m0/s1
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8.50E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor using [125 I]DOI as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50064705
PNG
((2aR,4R)-8-Bromo-6-methoxy-2a,3,4,5-tetrahydro-2H-...)
Show SMILES COc1cc(Br)c2OC[C@@H]3C[C@@H](N)Cc1c23
Show InChI InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7+/m0/s1
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1.12E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor using [3H]-5-HT 2B as radioligand


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50064707
PNG
(((2aS,4R)-6-Methoxy-2a,3,4,5-tetrahydro-2H-naphtho...)
Show SMILES COc1ccc2OC[C@H]3C[C@H](Cc1c23)N(C)C
Show InChI InChI=1S/C14H19NO2/c1-15(2)10-6-9-8-17-13-5-4-12(16-3)11(7-10)14(9)13/h4-5,9-10H,6-8H2,1-3H3/t9-,10-/m1/s1
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3.80E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Affinity at [3H]-8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor in rat brain homogenate was determined


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50064704
PNG
(((2aS,4R)-6-Methoxy-2a,3,4,5-tetrahydro-2H-naphtho...)
Show SMILES CCCN(CCC)[C@@H]1C[C@@H]2COc3ccc(OC)c(C1)c23
Show InChI InChI=1S/C18H27NO2/c1-4-8-19(9-5-2)14-10-13-12-21-17-7-6-16(20-3)15(11-14)18(13)17/h6-7,13-14H,4-5,8-12H2,1-3H3/t13-,14-/m1/s1
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1.44E+5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Affinity at [3H]-8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor in rat brain homogenate was determined


J Med Chem 41: 2134-45 (1998)


Article DOI: 10.1021/jm980076u
BindingDB Entry DOI: 10.7270/Q2XD10T8
More data for this
Ligand-Target Pair