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BDBM50228438 3-(4-(2-amino-4-bromophenylthio)-3-((dimethylamino)methyl)phenoxy)propan-1-ol::CHEMBL397889

SMILES: CN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N

InChI Key: InChIKey=CLVQITJMWWKDJN-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50228438   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50228438
PNG
(3-(4-(2-amino-4-bromophenylthio)-3-((dimethylamino...)
Show SMILES CN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C18H23BrN2O2S/c1-21(2)12-13-10-15(23-9-3-8-22)5-7-17(13)24-18-6-4-14(19)11-16(18)20/h4-7,10-11,22H,3,8-9,12,20H2,1-2H3
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PC cid
PC sid
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Similars

Article
PubMed
0.210n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50228438
PNG
(3-(4-(2-amino-4-bromophenylthio)-3-((dimethylamino...)
Show SMILES CN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C18H23BrN2O2S/c1-21(2)12-13-10-15(23-9-3-8-22)5-7-17(13)24-18-6-4-14(19)11-16(18)20/h4-7,10-11,22H,3,8-9,12,20H2,1-2H3
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PC sid
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Article
PubMed
279n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodonisoxetine from NET expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50228438
PNG
(3-(4-(2-amino-4-bromophenylthio)-3-((dimethylamino...)
Show SMILES CN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N
Show InChI InChI=1S/C18H23BrN2O2S/c1-21(2)12-13-10-15(23-9-3-8-22)5-7-17(13)24-18-6-4-14(19)11-16(18)20/h4-7,10-11,22H,3,8-9,12,20H2,1-2H3
NCI pathway
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PC sid
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Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells


J Med Chem 50: 6673-84 (2007)


Article DOI: 10.1021/jm070685e
BindingDB Entry DOI: 10.7270/Q22B8XRR
More data for this
Ligand-Target Pair