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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50036301   
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 1A


(Rattus norvegicus (rat))
BDBM82517
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
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0.600n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor using [125I](R)-(+)-trans-8-OH-PIPAT as radioligand in rat hippocampal homogenate


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035512
PNG
(CHEMBL140697 | N-{2-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(C)cc2)c2ccccn2)CC1
Show InChI InChI=1S/C26H30N4O2/c1-21-10-12-22(13-11-21)26(31)30(25-9-5-6-14-27-25)20-17-28-15-18-29(19-16-28)23-7-3-4-8-24(23)32-2/h3-14H,15-20H2,1-2H3
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2.20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035515
PNG
(CHEMBL410521 | N-{2-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccccc2)c2ccccn2)CC1
Show InChI InChI=1S/C25H28N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h2-14H,15-20H2,1H3
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2.5n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035508
PNG
(4-Iodo-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1
Show InChI InChI=1S/C25H27IN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3
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2.60n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035513
PNG
(4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1
Show InChI InChI=1S/C25H27FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3
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3.20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035510
PNG
(4-Chloromethyl-N-{2-[4-(2-methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(CCl)cc2)c2ccccn2)CC1
Show InChI InChI=1S/C26H29ClN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-13H,14-20H2,1H3
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3.5n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035518
PNG
(4-Ethyl-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]...)
Show SMILES CCc1ccc(cc1)C(=O)N(CCN1CCN(CC1)c1ccccc1OC)c1ccccn1
Show InChI InChI=1S/C27H32N4O2/c1-3-22-11-13-23(14-12-22)27(32)31(26-10-6-7-15-28-26)21-18-29-16-19-30(20-17-29)24-8-4-5-9-25(24)33-2/h4-15H,3,16-21H2,1-2H3
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9.30n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035514
PNG
(CHEMBL142082 | N-{2-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES CCCc1ccc(cc1)C(=O)N(CCN1CCN(CC1)c1ccccc1OC)c1ccccn1
Show InChI InChI=1S/C28H34N4O2/c1-3-8-23-12-14-24(15-13-23)28(33)32(27-11-6-7-16-29-27)22-19-30-17-20-31(21-18-30)25-9-4-5-10-26(25)34-2/h4-7,9-16H,3,8,17-22H2,1-2H3
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10n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035525
PNG
(4-Amino-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(N)cc2)c2ccccn2)CC1
Show InChI InChI=1S/C25H29N5O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19,26H2,1H3
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10n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035524
PNG
(4-Butyl-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]...)
Show SMILES CCCCc1ccc(cc1)C(=O)N(CCN1CCN(CC1)c1ccccc1OC)c1ccccn1
Show InChI InChI=1S/C29H36N4O2/c1-3-4-9-24-13-15-25(16-14-24)29(34)33(28-12-7-8-17-30-28)23-20-31-18-21-32(22-19-31)26-10-5-6-11-27(26)35-2/h5-8,10-17H,3-4,9,18-23H2,1-2H3
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13n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035511
PNG
(CHEMBL139869 | N-{2-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2cccc(C)c2)c2ccccn2)CC1
Show InChI InChI=1S/C26H30N4O2/c1-21-8-7-9-22(20-21)26(31)30(25-12-5-6-13-27-25)19-16-28-14-17-29(18-15-28)23-10-3-4-11-24(23)32-2/h3-13,20H,14-19H2,1-2H3
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16n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035516
PNG
(4-Amino-3-iodo-N-{2-[4-(2-methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(N)c(I)c2)c2ccccn2)CC1
Show InChI InChI=1S/C25H28IN5O2/c1-33-23-7-3-2-6-22(23)30-15-12-29(13-16-30)14-17-31(24-8-4-5-11-28-24)25(32)19-9-10-21(27)20(26)18-19/h2-11,18H,12-17,27H2,1H3
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18n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035521
PNG
(4-(2-Chloro-acetylamino)-N-{2-[4-(2-methoxy-phenyl...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(NC(=O)CCl)cc2)c2ccccn2)CC1
Show InChI InChI=1S/C27H30ClN5O3/c1-36-24-7-3-2-6-23(24)32-17-14-31(15-18-32)16-19-33(25-8-4-5-13-29-25)27(35)21-9-11-22(12-10-21)30-26(34)20-28/h2-13H,14-20H2,1H3,(H,30,34)
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22n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035517
PNG
(4-Azido-3-iodo-N-{2-[4-(2-methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(N=[N+]=[N-])c(I)c2)c2ccccn2)CC1
Show InChI InChI=1S/C25H26IN7O2/c1-35-23-7-3-2-6-22(23)32-15-12-31(13-16-32)14-17-33(24-8-4-5-11-28-24)25(34)19-9-10-21(29-30-27)20(26)18-19/h2-11,18H,12-17H2,1H3
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25n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035519
PNG
(4-tert-Butyl-N-{2-[4-(2-methoxy-phenyl)-piperazin-...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(cc2)C(C)(C)C)c2ccccn2)CC1
Show InChI InChI=1S/C29H36N4O2/c1-29(2,3)24-14-12-23(13-15-24)28(34)33(27-11-7-8-16-30-27)22-19-31-17-20-32(21-18-31)25-9-5-6-10-26(25)35-4/h5-16H,17-22H2,1-4H3
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27n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035523
PNG
(4-Hexyl-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]...)
Show SMILES CCCCCCc1ccc(cc1)C(=O)N(CCN1CCN(CC1)c1ccccc1OC)c1ccccn1
Show InChI InChI=1S/C31H40N4O2/c1-3-4-5-6-11-26-15-17-27(18-16-26)31(36)35(30-14-9-10-19-32-30)25-22-33-20-23-34(24-21-33)28-12-7-8-13-29(28)37-2/h7-10,12-19H,3-6,11,20-25H2,1-2H3
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58n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035520
PNG
(CHEMBL141071 | N-{2-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES CCCCCc1ccc(cc1)C(=O)N(CCN1CCN(CC1)c1ccccc1OC)c1ccccn1
Show InChI InChI=1S/C30H38N4O2/c1-3-4-5-10-25-14-16-26(17-15-25)30(35)34(29-13-8-9-18-31-29)24-21-32-19-22-33(23-20-32)27-11-6-7-12-28(27)36-2/h6-9,11-18H,3-5,10,19-24H2,1-2H3
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75n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50035509
PNG
(4-Heptyl-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES CCCCCCCc1ccc(cc1)C(=O)N(CCN1CCN(CC1)c1ccccc1OC)c1ccccn1
Show InChI InChI=1S/C32H42N4O2/c1-3-4-5-6-7-12-27-16-18-28(19-17-27)32(37)36(31-15-10-11-20-33-31)26-23-34-21-24-35(25-22-34)29-13-8-9-14-30(29)38-2/h8-11,13-20H,3-7,12,21-26H2,1-2H3
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82n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal homogenate by [125I](R)-(+)-trans-8-OH-PIPAT displacement.


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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n/an/a 2.20n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor using [125I](R)-(+)-trans-8-OH-PIPAT as radioligand in rat hippocampal homogenate


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(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 15n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity to 5-hydroxytryptamine 1A receptor using [125I](R)-(+)-trans-8-OH-PIPAT as radioligand in rat hippocampal homogenate


J Med Chem 37: 4572-5 (1995)


BindingDB Entry DOI: 10.7270/Q24X58F6
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Ligand-Target Pair