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BDBM50036737 (R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butan-1-ol::CHEMBL129768

SMILES: O[C@H](CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1

InChI Key: InChIKey=ZXUYYZPJUGQHLQ-QGZVFWFLSA-N

Data: 3 KI  7 IC50

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 10 hits for monomerid = 50036737   
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50036737
PNG
((R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2...)
Show SMILES O[C@H](CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1
Show InChI InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2/t17-/m1/s1
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64n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for [3H]-(+)-pentazocine binding to sigma-1 receptor in guinea pig brain membrane


J Med Chem 36: 3929-36 (1994)


BindingDB Entry DOI: 10.7270/Q2C828CS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50036737
PNG
((R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2...)
Show SMILES O[C@H](CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1
Show InChI InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2/t17-/m1/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacemnt of [3H]-spiperone from CHO-K1 cell membranes expressing human dopamine 3 receptors


J Med Chem 36: 3929-36 (1994)


BindingDB Entry DOI: 10.7270/Q2C828CS
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50036737
PNG
((R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2...)
Show SMILES O[C@H](CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1
Show InChI InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2/t17-/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from CHO-K1 cell membranes expressing human dopamine receptor D2


J Med Chem 36: 3929-36 (1994)


BindingDB Entry DOI: 10.7270/Q2C828CS
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50036737
PNG
((R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2...)
Show SMILES O[C@H](CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1
Show InChI InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2/t17-/m1/s1
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n/an/a 437n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
The compound was tested for affinity towards sigma-3 receptor


J Med Chem 37: 4109-17 (1995)


BindingDB Entry DOI: 10.7270/Q2QF8V57
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50036737
PNG
((R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2...)
Show SMILES O[C@H](CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1
Show InChI InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2/t17-/m1/s1
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n/an/a 610n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [3H]3-PPP binding to haloperidol-sensitive sigma binding site in whole guinea pig brain


J Med Chem 35: 4516-25 (1993)


BindingDB Entry DOI: 10.7270/Q2H70GDV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50036737
PNG
((R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2...)
Show SMILES O[C@H](CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1
Show InChI InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2/t17-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL




J Med Chem 35: 4516-25 (1993)


BindingDB Entry DOI: 10.7270/Q2H70GDV
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50036737
PNG
((R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2...)
Show SMILES O[C@H](CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1
Show InChI InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2/t17-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2


J Med Chem 35: 4516-25 (1993)


BindingDB Entry DOI: 10.7270/Q2H70GDV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50036737
PNG
((R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2...)
Show SMILES O[C@H](CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1
Show InChI InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2/t17-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL




J Med Chem 35: 4516-25 (1993)


BindingDB Entry DOI: 10.7270/Q2H70GDV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50036737
PNG
((R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2...)
Show SMILES O[C@H](CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1
Show InChI InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2/t17-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [3H]DTG binding to haloperidol-sensitive sigma binding site in whole guinea pig brain


J Med Chem 35: 4516-25 (1993)


BindingDB Entry DOI: 10.7270/Q2H70GDV
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50036737
PNG
((R)-1-(4-Fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2...)
Show SMILES O[C@H](CCCN1CCN(CC1)c1ncc(F)cn1)c1ccc(F)cc1
Show InChI InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2/t17-/m1/s1
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n/an/a 210n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor


J Med Chem 35: 4516-25 (1993)


BindingDB Entry DOI: 10.7270/Q2H70GDV
More data for this
Ligand-Target Pair