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BDBM31054 (2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxathiolo[4,5-c]pyran-2-ylidene)propionic acid methyl ester::(2E)-3,3,3-trifluoro-2-(6-methyl-4-oxo-[1,3]oxathiolo[4,5-c]pyran-2-ylidene)propanoic acid methyl ester::MLS000078159::SMR000036803::cid_660939::methyl (2E)-3,3,3-trifluoro-2-(6-methyl-4-oxo-[1,3]oxathiolo[4,5-c]pyran-2-ylidene)propanoate::methyl (2E)-3,3,3-tris(fluoranyl)-2-(6-methyl-4-oxidanylidene-[1,3]oxathiolo[4,5-c]pyran-2-ylidene)propanoate

SMILES: COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F

InChI Key: InChIKey=SLLBSUNKCIFVCJ-UXBLZVDNSA-N

Data: 10 IC50  2 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 12 hits for monomerid = 31054   
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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
UniProtKB/SwissProt

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n/an/a 1.24E+3n/an/an/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
A cell line containing the human 5-HT1a receptor, the promiscuous G-alpha-15 protein (Ga15) as well as the beta-lactamase (BLA) reporter-gene under c...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2S46Q8P
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens)
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
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n/an/a 1.87E+3n/an/an/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
To measure 5-HT1E activity, a Chinese Hamster Ovary (CHO) cell line was developed at the Scripps Molecular Research Institute Screening center. This ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2KH0KNM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
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n/an/a 1.42E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
External Assay ID: S1P3_IC50_CS_5H1E_Antagonists Name: S1P3 Dose Response Assay Counterscreen for 5-Hydroxytryptamine(Serotonin) Receptor Subtype 1E ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2D50KC1
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
PDB
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n/an/a 3.24E+3n/an/an/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/Q2TH8K3N
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
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n/an/a 4.32E+3n/an/an/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/Q2PR7TCX
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
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n/an/a 4.88E+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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
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n/an/a 4.69E+3n/an/an/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/Q2319T8T
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
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n/an/a 4.88E+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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA recombination protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
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n/an/an/an/a 3.63E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, which interrupt the DnaB, RecA, a...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FN14NR
More data for this
Ligand-Target Pair
DNA recombination protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
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n/an/an/an/a 3.74E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP-RecA intein, protein splicing, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, whi...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DR2SX9
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
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UniChem
PCBioAssay
n/an/a 2.77E+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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM31054
PNG
((2E)-3,3,3-trifluoro-2-(4-keto-6-methyl-[1,3]oxath...)
Show SMILES COC(=O)C(=C1\Oc2cc(C)oc(=O)c2S1)\C(F)(F)F
Show InChI InChI=1S/C11H7F3O5S/c1-4-3-5-7(9(16)18-4)20-10(19-5)6(8(15)17-2)11(12,13)14/h3H,1-2H3/b10-6+
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n/an/a 1.11E+4n/an/an/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/Q26Q1VNZ
More data for this
Ligand-Target Pair