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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50006313   
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))
BDBM50047471
PNG
((S)-N-tert-butyl-3-(4-(2-methoxyphenyl)piperazin-1...)
Show SMILES COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
Show InChI InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)/t20-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the 5-hydroxytryptamine 1A receptor was evaluated


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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n/an/a 24n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the 5-hydroxytryptamine 1A receptor was evaluated


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50047472
PNG
((R)-N-tert-Butyl-3-[4-(2-methoxy-phenyl)-piperazin...)
Show SMILES COc1ccccc1N1CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC1
Show InChI InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)
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n/an/a 34n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the 5-hydroxytryptamine 1A receptor was evaluated


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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n/an/a 265n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the dopamine receptor D2 at 10 e-6 M


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50456023
PNG
(CHEMBL289981)
Show SMILES COc1ccccc1N1CCN(C[C@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
Show InChI InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)/t20-/m0/s1
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n/an/a 437n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the 5-hydroxytryptamine 1A receptor was evaluated


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))
BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the 5-hydroxytryptamine 1C receptor at 10 e-6 M


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
PDB
MMDB

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n/an/a>1.00E+3n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the noradrenergic beta receptor at 10 e-6 M


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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n/an/a>1.00E+3n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the noradrenergic alpha-2 receptor at 10 e-6 M


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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n/an/a>1.00E+3n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the noradrenergic alpha-1 receptor at 10 e-6 M


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50047471
PNG
((S)-N-tert-butyl-3-(4-(2-methoxyphenyl)piperazin-1...)
Show SMILES COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
Show InChI InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)/t20-/m1/s1
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n/an/a 1.39E+3n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the 5-hydroxytryptamine 2 receptor at 10 e-6 M


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50047472
PNG
((R)-N-tert-Butyl-3-[4-(2-methoxy-phenyl)-piperazin...)
Show SMILES COc1ccccc1N1CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC1
Show InChI InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)
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n/an/a 1.49E+3n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the anor-adrenergic alpha-1 receptor at 10 e-6 M


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50047471
PNG
((S)-N-tert-butyl-3-(4-(2-methoxyphenyl)piperazin-1...)
Show SMILES COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
Show InChI InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)/t20-/m1/s1
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n/an/a 1.88E+3n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the alpha-1 receptor at 10 e-6 M


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50001859
PNG
((buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
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n/an/a 2.15E+3n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the 5-hydroxytryptamine 2 receptor at 10 e-6 M


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50456023
PNG
(CHEMBL289981)
Show SMILES COc1ccccc1N1CCN(C[C@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
Show InChI InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)/t20-/m0/s1
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n/an/a 2.78E+3n/an/an/an/an/an/a



Wyeth Research (UK)

Curated by ChEMBL


Assay Description
In vitro binding affinity towards the noradrenergic alpha-1 receptor at 10 e-6 M


J Med Chem 36: 1509-10 (1993)


Article DOI: 10.1021/jm00062a028
BindingDB Entry DOI: 10.7270/Q29W0DJH
More data for this
Ligand-Target Pair