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BDBM75438 2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]-N,N-dimethyl-ethanamine::2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]-N,N-dimethylethanamine::2-[4-[5-methoxy-2-(3-methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl-dimethyl-amine::MLS002473613::SMR001397780::cid_44202257

SMILES: COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN(C)C)cc1

InChI Key: InChIKey=GSFVSUDIBTYRBH-UHFFFAOYSA-N

Data: 3 IC50  4 EC50

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 7 hits for monomerid = 75438   
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
Integrin alpha-4


(Homo sapiens (Human))
BDBM75438
PNG
(2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C26H27NO3S/c1-27(2)14-15-30-20-10-8-18(9-11-20)25-23-17-22(29-4)12-13-24(23)31-26(25)19-6-5-7-21(16-19)28-3/h5-13,16-17H,14-15H2,1-4H3
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n/an/an/an/a 220n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support Project Title:HTS for Identification of VLA-4 Allosteric Modulators 1 R01 HL081062-01 PI:Lar...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2ZG6QP2
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM75438
PNG
(2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C26H27NO3S/c1-27(2)14-15-30-20-10-8-18(9-11-20)25-23-17-22(29-4)12-13-24(23)31-26(25)19-6-5-7-21(16-19)28-3/h5-13,16-17H,14-15H2,1-4H3
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n/an/a>6.62E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
ubiquitin-conjugating enzyme E2 N


(Homo sapiens (Human))
BDBM75438
PNG
(2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C26H27NO3S/c1-27(2)14-15-30-20-10-8-18(9-11-20)25-23-17-22(29-4)12-13-24(23)31-26(25)19-6-5-7-21(16-19)28-3/h5-13,16-17H,14-15H2,1-4H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2X34VX0
More data for this
Ligand-Target Pair
Multidrug resistance protein CDR1


(Candida albicans)
BDBM75438
PNG
(2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C26H27NO3S/c1-27(2)14-15-30-20-10-8-18(9-11-20)25-23-17-22(29-4)12-13-24(23)31-26(25)19-6-5-7-21(16-19)28-3/h5-13,16-17H,14-15H2,1-4H3
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n/an/an/an/a 2.68E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2ZP44PB
More data for this
Ligand-Target Pair
Candida albicans strain ATCC 10261 multidrug efflux pump (MDR1) gene, MDR1-A allele, complete cds


(Candida albicans)
BDBM75438
PNG
(2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C26H27NO3S/c1-27(2)14-15-30-20-10-8-18(9-11-20)25-23-17-22(29-4)12-13-24(23)31-26(25)19-6-5-7-21(16-19)28-3/h5-13,16-17H,14-15H2,1-4H3
UniProtKB/TrEMBL

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PC cid
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UniChem

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n/an/an/an/a 3.21E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2765CXD
More data for this
Ligand-Target Pair
drug resistance protein 2


(Candida albicans)
BDBM75438
PNG
(2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C26H27NO3S/c1-27(2)14-15-30-20-10-8-18(9-11-20)25-23-17-22(29-4)12-13-24(23)31-26(25)19-6-5-7-21(16-19)28-3/h5-13,16-17H,14-15H2,1-4H3
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UniChem

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n/an/an/an/a 1.52E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
UNMCMD Assay Overview: Assay Support: 1 R03 MH087406-01A1 Project Title: Identification of broad-spectrum antifungal efflux pump inhibitors ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q23F4N63
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM75438
PNG
(2-[4-[5-methoxy-2-(3-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1cccc(c1)-c1sc2ccc(OC)cc2c1-c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C26H27NO3S/c1-27(2)14-15-30-20-10-8-18(9-11-20)25-23-17-22(29-4)12-13-24(23)31-26(25)19-6-5-7-21(16-19)28-3/h5-13,16-17H,14-15H2,1-4H3
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n/an/a 1.58E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2WW7G4W
More data for this
Ligand-Target Pair