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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50029568   
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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50285667
PNG
(2-(4-{3-[4-(2-Propylsulfanyl-phenyl)-piperazin-1-y...)
Show SMILES CCCSc1ccccc1N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C29H34N4OS/c1-2-22-35-28-11-6-5-10-27(28)33-19-17-32(18-20-33)16-7-21-34-24-14-12-23(13-15-24)29-30-25-8-3-4-9-26(25)31-29/h3-6,8-15H,2,7,16-22H2,1H3,(H,30,31)
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50285661
PNG
(2-{4-[3-(4-Phenyl-piperazin-1-yl)-propoxy]-phenyl}...)
Show SMILES C(COc1ccc(cc1)-c1nc2ccccc2[nH]1)CN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C26H28N4O/c1-2-7-22(8-3-1)30-18-16-29(17-19-30)15-6-20-31-23-13-11-21(12-14-23)26-27-24-9-4-5-10-25(24)28-26/h1-5,7-14H,6,15-20H2,(H,27,28)
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Article
1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50285668
PNG
(2-(4-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-prop...)
Show SMILES COc1ccccc1N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C27H30N4O2/c1-32-26-10-5-4-9-25(26)31-18-16-30(17-19-31)15-6-20-33-22-13-11-21(12-14-22)27-28-23-7-2-3-8-24(23)29-27/h2-5,7-14H,6,15-20H2,1H3,(H,28,29)
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Article
1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50285667
PNG
(2-(4-{3-[4-(2-Propylsulfanyl-phenyl)-piperazin-1-y...)
Show SMILES CCCSc1ccccc1N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C29H34N4OS/c1-2-22-35-28-11-6-5-10-27(28)33-19-17-32(18-20-33)16-7-21-34-24-14-12-23(13-15-24)29-30-25-8-3-4-9-26(25)31-29/h3-6,8-15H,2,7,16-22H2,1H3,(H,30,31)
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50285665
PNG
(2-{4-[3-(4-Pyridin-2-yl-piperazin-1-yl)-propoxy]-p...)
Show SMILES C(COc1ccc(cc1)-c1nc2ccccc2[nH]1)CN1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C25H27N5O/c1-2-7-23-22(6-1)27-25(28-23)20-9-11-21(12-10-20)31-19-5-14-29-15-17-30(18-16-29)24-8-3-4-13-26-24/h1-4,6-13H,5,14-19H2,(H,27,28)
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50285668
PNG
(2-(4-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-prop...)
Show SMILES COc1ccccc1N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C27H30N4O2/c1-32-26-10-5-4-9-25(26)31-18-16-30(17-19-31)15-6-20-33-22-13-11-21(12-14-22)27-28-23-7-2-3-8-24(23)29-27/h2-5,7-14H,6,15-20H2,1H3,(H,28,29)
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Article
8.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50285659
PNG
(2-{4-[3-(4-Pyrimidin-2-yl-piperazin-1-yl)-propoxy]...)
Show SMILES C(COc1ccc(cc1)-c1nc2ccccc2[nH]1)CN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C24H26N6O/c1-2-6-22-21(5-1)27-23(28-22)19-7-9-20(10-8-19)31-18-4-13-29-14-16-30(17-15-29)24-25-11-3-12-26-24/h1-3,5-12H,4,13-18H2,(H,27,28)
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50285660
PNG
(2-(4-{3-[4-(2-Chloro-phenyl)-piperazin-1-yl]-propo...)
Show SMILES Clc1ccccc1N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C26H27ClN4O/c27-22-6-1-4-9-25(22)31-17-15-30(16-18-31)14-5-19-32-21-12-10-20(11-13-21)26-28-23-7-2-3-8-24(23)29-26/h1-4,6-13H,5,14-19H2,(H,28,29)
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Article
18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50285666
PNG
(2-(4-{3-[4-(4-Chloro-phenyl)-piperazin-1-yl]-propo...)
Show SMILES Clc1ccc(cc1)N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C26H27ClN4O/c27-21-8-10-22(11-9-21)31-17-15-30(16-18-31)14-3-19-32-23-12-6-20(7-13-23)26-28-24-4-1-2-5-25(24)29-26/h1-2,4-13H,3,14-19H2,(H,28,29)
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50285665
PNG
(2-{4-[3-(4-Pyridin-2-yl-piperazin-1-yl)-propoxy]-p...)
Show SMILES C(COc1ccc(cc1)-c1nc2ccccc2[nH]1)CN1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C25H27N5O/c1-2-7-23-22(6-1)27-25(28-23)20-9-11-21(12-10-20)31-19-5-14-29-15-17-30(18-16-29)24-8-3-4-13-26-24/h1-4,6-13H,5,14-19H2,(H,27,28)
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Article
70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50285660
PNG
(2-(4-{3-[4-(2-Chloro-phenyl)-piperazin-1-yl]-propo...)
Show SMILES Clc1ccccc1N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C26H27ClN4O/c27-22-6-1-4-9-25(22)31-17-15-30(16-18-31)14-5-19-32-21-12-10-20(11-13-21)26-28-23-7-2-3-8-24(23)29-26/h1-4,6-13H,5,14-19H2,(H,28,29)
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126n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50285664
PNG
(2-(4-{3-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-prop...)
Show SMILES COc1ccc(cc1)N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C27H30N4O2/c1-32-23-13-9-22(10-14-23)31-18-16-30(17-19-31)15-4-20-33-24-11-7-21(8-12-24)27-28-25-5-2-3-6-26(25)29-27/h2-3,5-14H,4,15-20H2,1H3,(H,28,29)
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130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50285663
PNG
(2-(4-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propo...)
Show SMILES Clc1cccc(c1)N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C26H27ClN4O/c27-21-5-3-6-22(19-21)31-16-14-30(15-17-31)13-4-18-32-23-11-9-20(10-12-23)26-28-24-7-1-2-8-25(24)29-26/h1-3,5-12,19H,4,13-18H2,(H,28,29)
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155n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50285659
PNG
(2-{4-[3-(4-Pyrimidin-2-yl-piperazin-1-yl)-propoxy]...)
Show SMILES C(COc1ccc(cc1)-c1nc2ccccc2[nH]1)CN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C24H26N6O/c1-2-6-22-21(5-1)27-23(28-22)19-7-9-20(10-8-19)31-18-4-13-29-14-16-30(17-15-29)24-25-11-3-12-26-24/h1-3,5-12H,4,13-18H2,(H,27,28)
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269n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50285664
PNG
(2-(4-{3-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-prop...)
Show SMILES COc1ccc(cc1)N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C27H30N4O2/c1-32-23-13-9-22(10-14-23)31-18-16-30(17-19-31)15-4-20-33-24-11-7-21(8-12-24)27-28-25-5-2-3-6-26(25)29-27/h2-3,5-14H,4,15-20H2,1H3,(H,28,29)
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Article
293n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50285661
PNG
(2-{4-[3-(4-Phenyl-piperazin-1-yl)-propoxy]-phenyl}...)
Show SMILES C(COc1ccc(cc1)-c1nc2ccccc2[nH]1)CN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C26H28N4O/c1-2-7-22(8-3-1)30-18-16-29(17-19-30)15-6-20-31-23-13-11-21(12-14-23)26-27-24-9-4-5-10-25(24)28-26/h1-5,7-14H,6,15-20H2,(H,27,28)
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Article
406n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50285666
PNG
(2-(4-{3-[4-(4-Chloro-phenyl)-piperazin-1-yl]-propo...)
Show SMILES Clc1ccc(cc1)N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C26H27ClN4O/c27-21-8-10-22(11-9-21)31-17-15-30(16-18-31)14-3-19-32-23-12-6-20(7-13-23)26-28-24-4-1-2-5-25(24)29-26/h1-2,4-13H,3,14-19H2,(H,28,29)
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Article
865n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50285663
PNG
(2-(4-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propo...)
Show SMILES Clc1cccc(c1)N1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C26H27ClN4O/c27-21-5-3-6-22(19-21)31-16-14-30(15-17-31)13-4-18-32-23-11-9-20(10-12-23)26-28-24-7-1-2-8-25(24)29-26/h1-3,5-12,19H,4,13-18H2,(H,28,29)
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Article
1.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50285662
PNG
(2-{4-[3-(4-Methyl-piperazin-1-yl)-propoxy]-phenyl}...)
Show SMILES CN1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C21H26N4O/c1-24-12-14-25(15-13-24)11-4-16-26-18-9-7-17(8-10-18)21-22-19-5-2-3-6-20(19)23-21/h2-3,5-10H,4,11-16H2,1H3,(H,22,23)
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Article
2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50285662
PNG
(2-{4-[3-(4-Methyl-piperazin-1-yl)-propoxy]-phenyl}...)
Show SMILES CN1CCN(CCCOc2ccc(cc2)-c2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C21H26N4O/c1-24-12-14-25(15-13-24)11-4-16-26-18-9-7-17(8-10-18)21-22-19-5-2-3-6-20(19)23-21/h2-3,5-10H,4,11-16H2,1H3,(H,22,23)
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Similars

Article
>3.33E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 5: 2547-2550 (1995)


Article DOI: 10.1016/0960-894X(95)00447-2
BindingDB Entry DOI: 10.7270/Q20R9PCT
More data for this
Ligand-Target Pair