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PubMed code 11844685

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
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))
BDBM50109929
PNG
(7-({2-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-eth...)
Show SMILES CCCN(CCN1CCN(CC1)c1cccc(Cl)c1Cl)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C25H33Cl2N3O/c1-2-10-29(21-8-6-19-7-9-22(31)18-20(19)17-21)14-11-28-12-15-30(16-13-28)24-5-3-4-23(26)25(24)27/h3-5,7,9,18,21,31H,2,6,8,10-17H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50109931
PNG
((+)-7-{[4-(4-phenylpiperazin-1-yl)butyl]prop-2-yny...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCCN1CCN(CC1)c1ccccc1)CC#C
Show InChI InChI=1S/C27H35N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h1,3-5,8-9,11,13,22,26,31H,6-7,10,12,14-21H2
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1.40n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50109926
PNG
(7-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)...)
Show SMILES CCCN(CCN1CCN(CC1)c1ccccc1)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C25H35N3O/c1-2-12-27(24-10-8-21-9-11-25(29)20-22(21)19-24)16-13-26-14-17-28(18-15-26)23-6-4-3-5-7-23/h3-7,9,11,20,24,29H,2,8,10,12-19H2,1H3
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1.80n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50109930
PNG
(7-({4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but...)
Show SMILES CCCN(CCCCN1CCN(CC1)c1cccc(Cl)c1Cl)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C27H37Cl2N3O/c1-2-12-31(23-10-8-21-9-11-24(33)20-22(21)19-23)14-4-3-13-30-15-17-32(18-16-30)26-7-5-6-25(28)27(26)29/h5-7,9,11,20,23,33H,2-4,8,10,12-19H2,1H3
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2.30n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50109925
PNG
(7-({4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCCN1CCN(CC1)c1cccc(Cl)c1Cl)CC#C
Show InChI InChI=1S/C27H33Cl2N3O/c1-2-12-31(23-10-8-21-9-11-24(33)20-22(21)19-23)14-4-3-13-30-15-17-32(18-16-30)26-7-5-6-25(28)27(26)29/h1,5-7,9,11,20,23,33H,3-4,8,10,12-19H2
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3.60n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50109927
PNG
((+)-7-[(4-(4-phenylpiperazin-1-yl)butyl)(propyl)am...)
Show SMILES CCCN(CCCCN1CCN(CC1)c1ccccc1)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C27H39N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h3-5,8-9,11,13,22,26,31H,2,6-7,10,12,14-21H2,1H3
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3.80n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50109925
PNG
(7-({4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCCN1CCN(CC1)c1cccc(Cl)c1Cl)CC#C
Show InChI InChI=1S/C27H33Cl2N3O/c1-2-12-31(23-10-8-21-9-11-24(33)20-22(21)19-23)14-4-3-13-30-15-17-32(18-16-30)26-7-5-6-25(28)27(26)29/h1,5-7,9,11,20,23,33H,3-4,8,10,12-19H2
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7.40n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50109930
PNG
(7-({4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but...)
Show SMILES CCCN(CCCCN1CCN(CC1)c1cccc(Cl)c1Cl)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C27H37Cl2N3O/c1-2-12-31(23-10-8-21-9-11-24(33)20-22(21)19-23)14-4-3-13-30-15-17-32(18-16-30)26-7-5-6-25(28)27(26)29/h5-7,9,11,20,23,33H,2-4,8,10,12-19H2,1H3
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8.80n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50109928
PNG
(7-{[2-(4-Phenyl-piperazin-1-yl)-ethyl]-prop-2-ynyl...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCN1CCN(CC1)c1ccccc1)CC#C
Show InChI InChI=1S/C25H31N3O/c1-2-12-27(24-10-8-21-9-11-25(29)20-22(21)19-24)16-13-26-14-17-28(18-15-26)23-6-4-3-5-7-23/h1,3-7,9,11,20,24,29H,8,10,12-19H2
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14n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50109929
PNG
(7-({2-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-eth...)
Show SMILES CCCN(CCN1CCN(CC1)c1cccc(Cl)c1Cl)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C25H33Cl2N3O/c1-2-10-29(21-8-6-19-7-9-22(31)18-20(19)17-21)14-11-28-12-15-30(16-13-28)24-5-3-4-23(26)25(24)27/h3-5,7,9,18,21,31H,2,6,8,10-17H2,1H3
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27n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50109923
PNG
(4-{(7-Hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCC#N)CCCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C27H36N4O/c28-13-4-5-15-30(26-11-9-23-10-12-27(32)22-24(23)21-26)16-6-14-29-17-19-31(20-18-29)25-7-2-1-3-8-25/h1-3,7-8,10,12,22,26,32H,4-6,9,11,14-21H2
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50n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50109922
PNG
(CHEMBL422883 | N-(2-{(7-Hydroxy-1,2,3,4-tetrahydro...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCN1CCN(CC1)c1ccccc1)CCNC(=O)c1ccccc1
Show InChI InChI=1S/C32H40N4O2/c37-31-15-13-26-12-14-30(24-28(26)25-31)35(19-16-33-32(38)27-8-3-1-4-9-27)18-7-17-34-20-22-36(23-21-34)29-10-5-2-6-11-29/h1-6,8-11,13,15,25,30,37H,7,12,14,16-24H2,(H,33,38)
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56n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50109931
PNG
((+)-7-{[4-(4-phenylpiperazin-1-yl)butyl]prop-2-yny...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCCN1CCN(CC1)c1ccccc1)CC#C
Show InChI InChI=1S/C27H35N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h1,3-5,8-9,11,13,22,26,31H,6-7,10,12,14-21H2
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68n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50109927
PNG
((+)-7-[(4-(4-phenylpiperazin-1-yl)butyl)(propyl)am...)
Show SMILES CCCN(CCCCN1CCN(CC1)c1ccccc1)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C27H39N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h3-5,8-9,11,13,22,26,31H,2,6-7,10,12,14-21H2,1H3
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114n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50109926
PNG
(7-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)...)
Show SMILES CCCN(CCN1CCN(CC1)c1ccccc1)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C25H35N3O/c1-2-12-27(24-10-8-21-9-11-25(29)20-22(21)19-24)16-13-26-14-17-28(18-15-26)23-6-4-3-5-7-23/h3-7,9,11,20,24,29H,2,8,10,12-19H2,1H3
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213n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50109928
PNG
(7-{[2-(4-Phenyl-piperazin-1-yl)-ethyl]-prop-2-ynyl...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCN1CCN(CC1)c1ccccc1)CC#C
Show InChI InChI=1S/C25H31N3O/c1-2-12-27(24-10-8-21-9-11-25(29)20-22(21)19-24)16-13-26-14-17-28(18-15-26)23-6-4-3-5-7-23/h1,3-7,9,11,20,24,29H,8,10,12-19H2
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245n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50109922
PNG
(CHEMBL422883 | N-(2-{(7-Hydroxy-1,2,3,4-tetrahydro...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCN1CCN(CC1)c1ccccc1)CCNC(=O)c1ccccc1
Show InChI InChI=1S/C32H40N4O2/c37-31-15-13-26-12-14-30(24-28(26)25-31)35(19-16-33-32(38)27-8-3-1-4-9-27)18-7-17-34-20-22-36(23-21-34)29-10-5-2-6-11-29/h1-6,8-11,13,15,25,30,37H,7,12,14,16-24H2,(H,33,38)
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354n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50109923
PNG
(4-{(7-Hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCC#N)CCCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C27H36N4O/c28-13-4-5-15-30(26-11-9-23-10-12-27(32)22-24(23)21-26)16-6-14-29-17-19-31(20-18-29)25-7-2-1-3-8-25/h1-3,7-8,10,12,22,26,32H,4-6,9,11,14-21H2
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622n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50109924
PNG
(CHEMBL156816 | N-(4-{(7-Hydroxy-1,2,3,4-tetrahydro...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCCNC(=O)c1ccccc1)CCCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C34H44N4O2/c39-33-17-15-28-14-16-32(26-30(28)27-33)37(20-8-7-18-35-34(40)29-10-3-1-4-11-29)21-9-19-36-22-24-38(25-23-36)31-12-5-2-6-13-31/h1-6,10-13,15,17,27,32,39H,7-9,14,16,18-26H2,(H,35,40)
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756n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50109924
PNG
(CHEMBL156816 | N-(4-{(7-Hydroxy-1,2,3,4-tetrahydro...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCCNC(=O)c1ccccc1)CCCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C34H44N4O2/c39-33-17-15-28-14-16-32(26-30(28)27-33)37(20-8-7-18-35-34(40)29-10-3-1-4-11-29)21-9-19-36-22-24-38(25-23-36)31-12-5-2-6-13-31/h1-6,10-13,15,17,27,32,39H,7-9,14,16,18-26H2,(H,35,40)
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782n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]-spiperone


Bioorg Med Chem Lett 12: 619-22 (2002)


BindingDB Entry DOI: 10.7270/Q25X287P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%