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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = '5-hydroxytryptamine receptor 1D' and Ligand = 'BDBM50060437'   
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 1D


(Homo sapiens (Human))
BDBM50060437
PNG
(3-(3-{4-[2-(3-Fluoro-phenyl)-ethyl]-piperazin-1-yl...)
Show SMILES Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
Show InChI InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
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n/an/a 0.5n/an/an/an/an/an/a



Merck, Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells


J Med Chem 42: 691-705 (1999)


Article DOI: 10.1021/jm980569z
BindingDB Entry DOI: 10.7270/Q2ZG6RDW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50060437
PNG
(3-(3-{4-[2-(3-Fluoro-phenyl)-ethyl]-piperazin-1-yl...)
Show SMILES Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
Show InChI InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
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n/an/a 0.5n/an/an/an/an/an/a



Merck, Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of specific [3H]-5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells


J Med Chem 42: 2087-104 (1999)


Article DOI: 10.1021/jm981133m
BindingDB Entry DOI: 10.7270/Q2765DHF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50060437
PNG
(3-(3-{4-[2-(3-Fluoro-phenyl)-ethyl]-piperazin-1-yl...)
Show SMILES Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
Show InChI InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
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n/an/a 0.600n/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting


J Med Chem 51: 3609-16 (2008)


Article DOI: 10.1021/jm7011722
BindingDB Entry DOI: 10.7270/Q26T0MDK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50060437
PNG
(3-(3-{4-[2-(3-Fluoro-phenyl)-ethyl]-piperazin-1-yl...)
Show SMILES Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
Show InChI InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
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n/an/a 0.600n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells


J Med Chem 41: 2667-70 (1998)


Article DOI: 10.1021/jm980204e
BindingDB Entry DOI: 10.7270/Q22Z14PW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50060437
PNG
(3-(3-{4-[2-(3-Fluoro-phenyl)-ethyl]-piperazin-1-yl...)
Show SMILES Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
Show InChI InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
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n/an/a 0.600n/an/an/an/an/an/a



Merck, Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the affinity at 5-hydroxytryptamine 1D receptor


J Med Chem 40: 3501-3 (1997)


Article DOI: 10.1021/jm9704560
BindingDB Entry DOI: 10.7270/Q2DZ07D8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50060437
PNG
(3-(3-{4-[2-(3-Fluoro-phenyl)-ethyl]-piperazin-1-yl...)
Show SMILES Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
Show InChI InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
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n/an/a 0.600n/an/an/an/an/an/a



Merck, Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells


J Med Chem 40: 3501-3 (1997)


Article DOI: 10.1021/jm9704560
BindingDB Entry DOI: 10.7270/Q2DZ07D8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50060437
PNG
(3-(3-{4-[2-(3-Fluoro-phenyl)-ethyl]-piperazin-1-yl...)
Show SMILES Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
Show InChI InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
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n/an/an/an/a 1n/an/an/an/a



Merck, Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Stimulation of [35S]-GTP-gammaS, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.


J Med Chem 42: 691-705 (1999)


Article DOI: 10.1021/jm980569z
BindingDB Entry DOI: 10.7270/Q2ZG6RDW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50060437
PNG
(3-(3-{4-[2-(3-Fluoro-phenyl)-ethyl]-piperazin-1-yl...)
Show SMILES Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
Show InChI InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
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n/an/an/an/a 1.20n/an/an/an/a



Merck, Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the stimulation of [35S]-GTP-gammaS, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor.


J Med Chem 40: 3501-3 (1997)


Article DOI: 10.1021/jm9704560
BindingDB Entry DOI: 10.7270/Q2DZ07D8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50060437
PNG
(3-(3-{4-[2-(3-Fluoro-phenyl)-ethyl]-piperazin-1-yl...)
Show SMILES Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
Show InChI InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
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n/an/an/an/a 1n/an/an/an/a



Merck, Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Agonist-induced [35S]-GTP-gammaS, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1D receptor


J Med Chem 42: 2087-104 (1999)


Article DOI: 10.1021/jm981133m
BindingDB Entry DOI: 10.7270/Q2765DHF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50060437
PNG
(3-(3-{4-[2-(3-Fluoro-phenyl)-ethyl]-piperazin-1-yl...)
Show SMILES Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
Show InChI InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
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n/an/an/an/a 1.20n/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Agonist induced [35S]-GTP-gammaS, binding in CHO cells expressing 5-HT 1d receptor


J Med Chem 41: 2667-70 (1998)


Article DOI: 10.1021/jm980204e
BindingDB Entry DOI: 10.7270/Q22Z14PW
More data for this
Ligand-Target Pair