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BDBM40004 (4-oxidanylidenepyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)ethanoate::(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate::2-(6,7-dihydro-5H-cyclopenta[f]benzofuran-3-yl)acetic acid (4-ketopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl ester::2-(6,7-dihydro-5H-cyclopenta[f]benzofuran-3-yl)acetic acid (4-oxo-2-pyrimido[2,1-b][1,3]benzothiazolyl)methyl ester::MLS000056010::SMR000068496::cid_3000165

SMILES: O=C(Cc1coc2cc3CCCc3cc12)OCc1cc(=O)n2c(n1)sc1ccccc21

InChI Key: InChIKey=FYYJXLAIXCDPGS-UHFFFAOYSA-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 = 40004   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM40004
PNG
((4-oxidanylidenepyrimido[2,1-b][1,3]benzothiazol-2...)
Show SMILES O=C(Cc1coc2cc3CCCc3cc12)OCc1cc(=O)n2c(n1)sc1ccccc21
Show InChI InChI=1S/C24H18N2O4S/c27-22-11-17(25-24-26(22)19-6-1-2-7-21(19)31-24)13-30-23(28)10-16-12-29-20-9-15-5-3-4-14(15)8-18(16)20/h1-2,6-9,11-12H,3-5,10,13H2
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UniChem
PCBioAssay
n/an/a 4.83E+3n/an/an/an/an/an/a



Emory University

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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40004
PNG
((4-oxidanylidenepyrimido[2,1-b][1,3]benzothiazol-2...)
Show SMILES O=C(Cc1coc2cc3CCCc3cc12)OCc1cc(=O)n2c(n1)sc1ccccc21
Show InChI InChI=1S/C24H18N2O4S/c27-22-11-17(25-24-26(22)19-6-1-2-7-21(19)31-24)13-30-23(28)10-16-12-29-20-9-15-5-3-4-14(15)8-18(16)20/h1-2,6-9,11-12H,3-5,10,13H2
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n/an/a 1.76E+4n/an/an/an/an/an/a



Emory University

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
Methyl-CpG binding domain protein 2


(Homo sapiens (Human))
BDBM40004
PNG
((4-oxidanylidenepyrimido[2,1-b][1,3]benzothiazol-2...)
Show SMILES O=C(Cc1coc2cc3CCCc3cc12)OCc1cc(=O)n2c(n1)sc1ccccc21
Show InChI InChI=1S/C24H18N2O4S/c27-22-11-17(25-24-26(22)19-6-1-2-7-21(19)31-24)13-30-23(28)10-16-12-29-20-9-15-5-3-4-14(15)8-18(16)20/h1-2,6-9,11-12H,3-5,10,13H2
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n/an/a 4.38E+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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q20K2778
More data for this
Ligand-Target Pair
carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 isoform 1


(Homo sapiens (Human))
BDBM40004
PNG
((4-oxidanylidenepyrimido[2,1-b][1,3]benzothiazol-2...)
Show SMILES O=C(Cc1coc2cc3CCCc3cc12)OCc1cc(=O)n2c(n1)sc1ccccc21
Show InChI InChI=1S/C24H18N2O4S/c27-22-11-17(25-24-26(22)19-6-1-2-7-21(19)31-24)13-30-23(28)10-16-12-29-20-9-15-5-3-4-14(15)8-18(16)20/h1-2,6-9,11-12H,3-5,10,13H2
PDB
MMDB

KEGG

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antibodypedia
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PC cid
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UniChem
Article
PCBioAssay
n/an/a 4.58E+3n/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, C...


PubChem Bioassay (2011)


Article DOI: 10.1016/j.bioorg.2015.08.001
BindingDB Entry DOI: 10.7270/Q2V986KM
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40004
PNG
((4-oxidanylidenepyrimido[2,1-b][1,3]benzothiazol-2...)
Show SMILES O=C(Cc1coc2cc3CCCc3cc12)OCc1cc(=O)n2c(n1)sc1ccccc21
Show InChI InChI=1S/C24H18N2O4S/c27-22-11-17(25-24-26(22)19-6-1-2-7-21(19)31-24)13-30-23(28)10-16-12-29-20-9-15-5-3-4-14(15)8-18(16)20/h1-2,6-9,11-12H,3-5,10,13H2
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n/an/a 3.05E+3n/an/an/an/an/an/a



Emory University

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