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BDBM31052 1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea::1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea::1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[1,1,1-tris(fluoranyl)-2-(trifluoromethyl)butan-2-yl]urea::MLS000038681::SMR000040781::cid_659822

SMILES: CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=QFLKFRPNISNYBS-UHFFFAOYSA-N

Data: 13 IC50  3 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 16 hits for monomerid = 31052   
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))
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a 6.92E+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
Galanin receptor 3


(HUMAN)
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a>3.33E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q270802Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/an/an/a>9.50E+4n/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
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/an/an/a>9.51E+4n/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
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/an/an/a>9.50E+4n/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
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a>1.24E+4n/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)
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a 2.42E+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))
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a 2.74E+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
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a 4.77E+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/Q2B56H4Q
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a 8.69E+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/Q26Q1VNZ
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a>1.10E+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/Q2319T8T
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a 1.26E+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 (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a>1.00E+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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a 2.95E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a>1.00E+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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens)
BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a 1.01E+4n/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