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BDBM50058225 CHEMBL45244::N-((4-(2-cyanophenyl)piperazin-1-yl)methyl)-3-methylbenzamide::N-[4-(2-Cyano-phenyl)-piperazin-1-ylmethyl]-3-methyl-benzamide::PD-168077

SMILES: Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N

InChI Key: InChIKey=DNULYRGWTFLJQL-UHFFFAOYSA-N

Data: 16 KI  1 IC50  4 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50058225   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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8.70n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]-Spiperone as radioligand


J Med Chem 40: 1771-2 (1997)


Article DOI: 10.1021/jm970021c
BindingDB Entry DOI: 10.7270/Q2DB80XX
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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8.71n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Binding affinity of compound towards human dopamine receptor D4 was determined


Bioorg Med Chem Lett 15: 2149-57 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.012
BindingDB Entry DOI: 10.7270/Q2RR20G2
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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9n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine receptor D4


Bioorg Med Chem Lett 11: 223-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00633-8
BindingDB Entry DOI: 10.7270/Q2Z89CZK
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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17.0n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Binding affinity towards human dopamine receptor D4 expressed in CHO cells was determined by using [3H]thymidine as radioligand


Bioorg Med Chem Lett 15: 2149-57 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.012
BindingDB Entry DOI: 10.7270/Q2RR20G2
More data for this
Ligand-Target Pair
DRD2


(BOVINE)
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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25n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (high-affinity)


J Med Chem 46: 161-8 (2002)


Article DOI: 10.1021/jm021019a
BindingDB Entry DOI: 10.7270/Q2ZC83K0
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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168n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound at alpha-1 adrenergic receptor


J Med Chem 40: 1771-2 (1997)


Article DOI: 10.1021/jm970021c
BindingDB Entry DOI: 10.7270/Q2DB80XX
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Rattus norvegicus)
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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177n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound at Alpha-2 adrenergic receptor


J Med Chem 40: 1771-2 (1997)


Article DOI: 10.1021/jm970021c
BindingDB Entry DOI: 10.7270/Q2DB80XX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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385n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound at 5-hydroxytryptamine 1A receptor


J Med Chem 40: 1771-2 (1997)


Article DOI: 10.1021/jm970021c
BindingDB Entry DOI: 10.7270/Q2DB80XX
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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2.81E+3n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]-Spiperone as radioligand


J Med Chem 40: 1771-2 (1997)


Article DOI: 10.1021/jm970021c
BindingDB Entry DOI: 10.7270/Q2DB80XX
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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2.82E+3n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Binding affinity towards human dopamine receptor D2 was determined by using [3H]spiperone as radioligand


Bioorg Med Chem Lett 15: 2149-57 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.012
BindingDB Entry DOI: 10.7270/Q2RR20G2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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3.74E+3n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected cells using [3H]-Spiperone as radioligand


J Med Chem 40: 1771-2 (1997)


Article DOI: 10.1021/jm970021c
BindingDB Entry DOI: 10.7270/Q2DB80XX
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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3.74E+3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine receptor D2


Bioorg Med Chem Lett 11: 223-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00633-8
BindingDB Entry DOI: 10.7270/Q2Z89CZK
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
MMDB

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4.01E+3n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity of the compound at 5-hydroxytryptamine 2A receptor


J Med Chem 40: 1771-2 (1997)


Article DOI: 10.1021/jm970021c
BindingDB Entry DOI: 10.7270/Q2DB80XX
More data for this
Ligand-Target Pair
DRD2


(BOVINE)
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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6.30E+3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (low-affinity)


J Med Chem 46: 161-8 (2002)


Article DOI: 10.1021/jm021019a
BindingDB Entry DOI: 10.7270/Q2ZC83K0
More data for this
Ligand-Target Pair
DRD1


(BOVINE)
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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>1.00E+4n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Dopamine receptor D1 using [3H]SCH-23390 was carried out on bovine retinal membrane preparations


J Med Chem 46: 161-8 (2002)


Article DOI: 10.1021/jm021019a
BindingDB Entry DOI: 10.7270/Q2ZC83K0
More data for this
Ligand-Target Pair
DRD2


(BOVINE)
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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1.83E+4n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Dopamine receptor D2 using [3H]-YM-09151-2 was carried out on bovine striatal membrane preparations


J Med Chem 46: 161-8 (2002)


Article DOI: 10.1021/jm021019a
BindingDB Entry DOI: 10.7270/Q2ZC83K0
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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n/an/an/an/a 8.30n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay


J Med Chem 49: 5093-109 (2006)


Article DOI: 10.1021/jm060279f
BindingDB Entry DOI: 10.7270/Q2CJ8D4B
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay


J Med Chem 49: 5093-109 (2006)


Article DOI: 10.1021/jm060279f
BindingDB Entry DOI: 10.7270/Q2CJ8D4B
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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n/an/an/an/a 17n/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamine receptor D4-transfected CHO pro-5 cells using [3H]-thymidine as rad...


J Med Chem 40: 1771-2 (1997)


Article DOI: 10.1021/jm970021c
BindingDB Entry DOI: 10.7270/Q2DB80XX
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay


J Med Chem 49: 5093-109 (2006)


Article DOI: 10.1021/jm060279f
BindingDB Entry DOI: 10.7270/Q2CJ8D4B
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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Article
PubMed
n/an/an/an/a 8.30n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human D4.4 receptor in HEK293 cells coexpressing Galphaqo5 by FLIPR


J Med Chem 49: 7450-65 (2006)


Article DOI: 10.1021/jm060662k
BindingDB Entry DOI: 10.7270/Q25X28MM
More data for this
Ligand-Target Pair