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BDBM50076429 4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-N-pyridin-2-yl-benzamide::CHEMBL1910243::CHEMBL43297

SMILES: COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1

InChI Key: InChIKey=MWCWNEWLVWIYOH-UHFFFAOYSA-N

Data: 6 KI

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 6 hits for monomerid = 50076429   
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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50076429
PNG
(4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
Show InChI InChI=1S/C26H29FN4O2/c1-20-19-21(10-11-22(20)27)26(32)31(25-9-5-6-12-28-25)18-15-29-13-16-30(17-14-29)23-7-3-4-8-24(23)33-2/h3-12,19H,13-18H2,1-2H3
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0.791n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing human 5-hydroxytryptamine 1A receptor (Experiment 2)


J Med Chem 42: 1576-86 (1999)


Article DOI: 10.1021/jm980456f
BindingDB Entry DOI: 10.7270/Q23R0S2J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50076429
PNG
(4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
Show InChI InChI=1S/C26H29FN4O2/c1-20-19-21(10-11-22(20)27)26(32)31(25-9-5-6-12-28-25)18-15-29-13-16-30(17-14-29)23-7-3-4-8-24(23)33-2/h3-12,19H,13-18H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing human 5-hydroxytryptamine 1A receptor (Expe...


J Med Chem 42: 1576-86 (1999)


Article DOI: 10.1021/jm980456f
BindingDB Entry DOI: 10.7270/Q23R0S2J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D (5HT1D)


(Mus musculus (Mouse))
BDBM50076429
PNG
(4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
Show InChI InChI=1S/C26H29FN4O2/c1-20-19-21(10-11-22(20)27)26(32)31(25-9-5-6-12-28-25)18-15-29-13-16-30(17-14-29)23-7-3-4-8-24(23)33-2/h3-12,19H,13-18H2,1-2H3
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2.90n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Receptor-linked G protein activation at 5-hydroxytryptamine receptor was determined by measuring the stimulation of [35S]-GTP-gammaS, binding (Experi...


J Med Chem 42: 1576-86 (1999)


Article DOI: 10.1021/jm980456f
BindingDB Entry DOI: 10.7270/Q23R0S2J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D (5HT1D)


(Mus musculus (Mouse))
BDBM50076429
PNG
(4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
Show InChI InChI=1S/C26H29FN4O2/c1-20-19-21(10-11-22(20)27)26(32)31(25-9-5-6-12-28-25)18-15-29-13-16-30(17-14-29)23-7-3-4-8-24(23)33-2/h3-12,19H,13-18H2,1-2H3
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4n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Receptor-linked G protein activation at 5-hydroxytryptamine receptor was determined by measuring the stimulation of [35S]GTP-gamma-S, binding


J Med Chem 42: 1576-86 (1999)


Article DOI: 10.1021/jm980456f
BindingDB Entry DOI: 10.7270/Q23R0S2J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50076429
PNG
(4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
Show InChI InChI=1S/C26H29FN4O2/c1-20-19-21(10-11-22(20)27)26(32)31(25-9-5-6-12-28-25)18-15-29-13-16-30(17-14-29)23-7-3-4-8-24(23)33-2/h3-12,19H,13-18H2,1-2H3
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4n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing human 5-hydroxytryptamine 1A receptor (Expe...


J Med Chem 42: 1576-86 (1999)


Article DOI: 10.1021/jm980456f
BindingDB Entry DOI: 10.7270/Q23R0S2J
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50076429
PNG
(4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
Show InChI InChI=1S/C26H29FN4O2/c1-20-19-21(10-11-22(20)27)26(32)31(25-9-5-6-12-28-25)18-15-29-13-16-30(17-14-29)23-7-3-4-8-24(23)33-2/h3-12,19H,13-18H2,1-2H3
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KEGG

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13.2n/an/an/an/an/an/an/an/a



VU University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to alpha1A receptor


Eur J Med Chem 46: 5728-35 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.023
BindingDB Entry DOI: 10.7270/Q2542P0K
More data for this
Ligand-Target Pair