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BDBM40586 2-[(2-ethyl-1-keto-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl)thio]propionic acid::2-[(2-ethyl-1-oxidanylidene-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl)sulfanyl]propanoic acid::2-[(2-ethyl-1-oxo-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl)sulfanyl]propanoic acid::2-[(2-ethyl-1-oxo-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl)thio]propanoic acid::MLS000069143::SMR000038886::cid_658014

SMILES: CCn1c(SC(C)C(O)=O)nc2sc3CCCc3c2c1=O

InChI Key: InChIKey=BWDMSMJXEZXAPE-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 = 40586   
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
nuclear receptor subfamily 4, group A, member 1


(Homo sapiens)
BDBM40586
PNG
(2-[(2-ethyl-1-keto-7,8-dihydro-6H-cyclopenta[2,3]t...)
Show SMILES CCn1c(SC(C)C(O)=O)nc2sc3CCCc3c2c1=O
Show InChI InChI=1S/C14H16N2O3S2/c1-3-16-12(17)10-8-5-4-6-9(8)21-11(10)15-14(16)20-7(2)13(18)19/h7H,3-6H2,1-2H3,(H,18,19)
PDB
MMDB

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PCBioAssay
n/an/a 7.65E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (San Diego, CA) NIH Molecular Libraries Screening Cen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q29C6VTK
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM40586
PNG
(2-[(2-ethyl-1-keto-7,8-dihydro-6H-cyclopenta[2,3]t...)
Show SMILES CCn1c(SC(C)C(O)=O)nc2sc3CCCc3c2c1=O
Show InChI InChI=1S/C14H16N2O3S2/c1-3-16-12(17)10-8-5-4-6-9(8)21-11(10)15-14(16)20-7(2)13(18)19/h7H,3-6H2,1-2H3,(H,18,19)
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n/an/a 1.69E+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 (2008)


BindingDB Entry DOI: 10.7270/Q2RJ4GWX
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM40586
PNG
(2-[(2-ethyl-1-keto-7,8-dihydro-6H-cyclopenta[2,3]t...)
Show SMILES CCn1c(SC(C)C(O)=O)nc2sc3CCCc3c2c1=O
Show InChI InChI=1S/C14H16N2O3S2/c1-3-16-12(17)10-8-5-4-6-9(8)21-11(10)15-14(16)20-7(2)13(18)19/h7H,3-6H2,1-2H3,(H,18,19)
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n/an/a 9.01E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2DF6PNW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM40586
PNG
(2-[(2-ethyl-1-keto-7,8-dihydro-6H-cyclopenta[2,3]t...)
Show SMILES CCn1c(SC(C)C(O)=O)nc2sc3CCCc3c2c1=O
Show InChI InChI=1S/C14H16N2O3S2/c1-3-16-12(17)10-8-5-4-6-9(8)21-11(10)15-14(16)20-7(2)13(18)19/h7H,3-6H2,1-2H3,(H,18,19)
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n/an/a 1.68E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2J67FCM
More data for this
Ligand-Target Pair
BZLF2


(Human herpesvirus 4 type 2)
BDBM40586
PNG
(2-[(2-ethyl-1-keto-7,8-dihydro-6H-cyclopenta[2,3]t...)
Show SMILES CCn1c(SC(C)C(O)=O)nc2sc3CCCc3c2c1=O
Show InChI InChI=1S/C14H16N2O3S2/c1-3-16-12(17)10-8-5-4-6-9(8)21-11(10)15-14(16)20-7(2)13(18)19/h7H,3-6H2,1-2H3,(H,18,19)
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KEGG

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PC sid
UniChem

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n/an/a 2.18E+4n/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: Theodore Jardetzky; Northw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2057DCW
More data for this
Ligand-Target Pair