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BDBM36880 2,2'-THIOBIS(4,6-DICHLOROPHENOL)::2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol::2,4-dichloro-6-[(3,5-dichloro-2-hydroxy-phenyl)thio]phenol::2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)thio]phenol::2-[3,5-bis(chloranyl)-2-oxidanyl-phenyl]sulfanyl-4,6-bis(chloranyl)phenol::Bithionol::MLS000028403::SMR000058374::cid_2406

SMILES: Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O

InChI Key: InChIKey=JFIOVJDNOJYLKP-UHFFFAOYSA-N

Data: 12 IC50  5 EC50

PDB links: 2 PDB IDs match this monomer.

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 17 hits for monomerid = 36880   
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/an/an/a 2.18E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q25X2795
More data for this
Ligand-Target Pair
Adrenergic Alpha


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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PubMed
n/an/a 2.23E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of ASP+ after 2 mins by fluorescence assay


J Med Chem 60: 2685-2696 (2017)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/an/an/a 1.24E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2ZC817P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 3.94E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 1.90E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 1.09E+5n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 8.15E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2WD3Z0J
More data for this
Ligand-Target Pair
Zinc aminopeptidase


(Plasmodium falciparum (isolate FcB1 / Columbia))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 4.29E+4n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q27H1H0J
More data for this
Ligand-Target Pair
large T antigen


(Simian virus 40)
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 3.57E+4n/an/an/an/an/an/a



Southern Research Specialized Biocontainment Screening Center

Curated by PubChem BioAssay


Assay Description
Southern Research's Specialized Biocontainment Screening Center (SRSBSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Librarie...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25X27C2
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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Article
PubMed
n/an/an/an/a 1.00E+3n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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PubMed
n/an/an/an/a 1.26E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 2


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 6.60E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 1


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 5.20E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Solute carrier family 22 member 3


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 5.50E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT3-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Adrenergic Alpha


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT1-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/an/an/a 1.02E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2251GJ9
More data for this
Ligand-Target Pair