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BDBM50054721 (2S,5R)-1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-2,5-dimethyl-piperazine::CHEMBL142518

SMILES: C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1

InChI Key: InChIKey=ANYGZQHMXQTJQV-CVEARBPZSA-N

Data: 5 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 5 hits for monomerid = 50054721   
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
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50054721
PNG
((2S,5R)-1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl...)
Show SMILES C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1
Show InChI InChI=1S/C21H26F2N2O/c1-15-14-25(16(2)13-24-15)11-12-26-21(17-3-7-19(22)8-4-17)18-5-9-20(23)10-6-18/h3-10,15-16,21,24H,11-14H2,1-2H3/t15-,16+/m1/s1
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Article
PubMed
n/an/a 106n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity against dopamine transporter using radioligand as [3H]GBR 12935


J Med Chem 39: 4704-16 (1997)


Article DOI: 10.1021/jm960305h
BindingDB Entry DOI: 10.7270/Q2QZ2BN6
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50054721
PNG
((2S,5R)-1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl...)
Show SMILES C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1
Show InChI InChI=1S/C21H26F2N2O/c1-15-14-25(16(2)13-24-15)11-12-26-21(17-3-7-19(22)8-4-17)18-5-9-20(23)10-6-18/h3-10,15-16,21,24H,11-14H2,1-2H3/t15-,16+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of dopamine DA reuptake


J Med Chem 39: 4704-16 (1997)


Article DOI: 10.1021/jm960305h
BindingDB Entry DOI: 10.7270/Q2QZ2BN6
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50054721
PNG
((2S,5R)-1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl...)
Show SMILES C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1
Show InChI InChI=1S/C21H26F2N2O/c1-15-14-25(16(2)13-24-15)11-12-26-21(17-3-7-19(22)8-4-17)18-5-9-20(23)10-6-18/h3-10,15-16,21,24H,11-14H2,1-2H3/t15-,16+/m1/s1
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n/an/a 8.94E+3n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT reuptake at rat serotonin transporter


J Med Chem 39: 4704-16 (1997)


Article DOI: 10.1021/jm960305h
BindingDB Entry DOI: 10.7270/Q2QZ2BN6
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50054721
PNG
((2S,5R)-1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl...)
Show SMILES C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1
Show InChI InChI=1S/C21H26F2N2O/c1-15-14-25(16(2)13-24-15)11-12-26-21(17-3-7-19(22)8-4-17)18-5-9-20(23)10-6-18/h3-10,15-16,21,24H,11-14H2,1-2H3/t15-,16+/m1/s1
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n/an/a 44n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against dopamine transporter using radioligand as [3H]-RTI 55


J Med Chem 39: 4704-16 (1997)


Article DOI: 10.1021/jm960305h
BindingDB Entry DOI: 10.7270/Q2QZ2BN6
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50054721
PNG
((2S,5R)-1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl...)
Show SMILES C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1
Show InChI InChI=1S/C21H26F2N2O/c1-15-14-25(16(2)13-24-15)11-12-26-21(17-3-7-19(22)8-4-17)18-5-9-20(23)10-6-18/h3-10,15-16,21,24H,11-14H2,1-2H3/t15-,16+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 65n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay


J Med Chem 39: 4704-16 (1997)


Article DOI: 10.1021/jm960305h
BindingDB Entry DOI: 10.7270/Q2QZ2BN6
More data for this
Ligand-Target Pair