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BDBM50054734 (2S,5R)-1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-2,5-dimethyl-4-((E)-3-phenyl-allyl)-piperazine::CHEMBL344083

SMILES: C[C@H]1CN(C\C=C\c2ccccc2)[C@H](C)CN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1

InChI Key: InChIKey=PAMWYTGSEASMOS-GOHAXOGJSA-N

Data: 3 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 3 hits for monomerid = 50054734   
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
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50054734
PNG
((2S,5R)-1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl...)
Show SMILES C[C@H]1CN(C\C=C\c2ccccc2)[C@H](C)CN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C30H34F2N2O/c1-23-22-34(24(2)21-33(23)18-6-9-25-7-4-3-5-8-25)19-20-35-30(26-10-14-28(31)15-11-26)27-12-16-29(32)17-13-27/h3-17,23-24,30H,18-22H2,1-2H3/b9-6+/t23-,24+/m1/s1
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UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 28n/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
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50054734
PNG
((2S,5R)-1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl...)
Show SMILES C[C@H]1CN(C\C=C\c2ccccc2)[C@H](C)CN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C30H34F2N2O/c1-23-22-34(24(2)21-33(23)18-6-9-25-7-4-3-5-8-25)19-20-35-30(26-10-14-28(31)15-11-26)27-12-16-29(32)17-13-27/h3-17,23-24,30H,18-22H2,1-2H3/b9-6+/t23-,24+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 23n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding 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
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50054734
PNG
((2S,5R)-1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl...)
Show SMILES C[C@H]1CN(C\C=C\c2ccccc2)[C@H](C)CN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C30H34F2N2O/c1-23-22-34(24(2)21-33(23)18-6-9-25-7-4-3-5-8-25)19-20-35-30(26-10-14-28(31)15-11-26)27-12-16-29(32)17-13-27/h3-17,23-24,30H,18-22H2,1-2H3/b9-6+/t23-,24+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.18E+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