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BDBM96902 (E)-2-Cyano-3-[1-(2-fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-N-thiophen-2-ylmethyl-acrylamide::(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-N-(thiophen-2-ylmethyl)-2-propenamide::(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-N-(2-thenyl)acrylamide::(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide::(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide::MLS000556235::SMR000147552::cid_1405179

SMILES: Cc1cc(\C=C(/C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F

InChI Key: InChIKey=YUVZHFNSYKQLIJ-GZTJUZNOSA-N

Data: 2 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 4 hits for monomerid = 96902   
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
trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM96902
PNG
((E)-2-Cyano-3-[1-(2-fluoro-phenyl)-2,5-dimethyl-1H...)
Show SMILES Cc1cc(\C=C(/C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F |(3.08,-3.66,;4.54,-3.19,;5.02,-1.72,;6.56,-1.72,;7.47,-.48,;6.84,.93,;5.31,1.09,;3.78,1.25,;7.74,2.18,;9.28,2.01,;7.12,3.58,;8.02,4.83,;7.4,6.24,;8.17,7.57,;7.14,8.71,;5.73,8.09,;5.89,6.56,;7.04,-3.19,;8.5,-3.66,;5.79,-4.09,;5.79,-5.63,;7.12,-6.4,;7.12,-7.94,;5.79,-8.71,;4.46,-7.94,;4.46,-6.4,;3.12,-5.63,)|
Show InChI InChI=1S/C21H18FN3OS/c1-14-10-16(15(2)25(14)20-8-4-3-7-19(20)22)11-17(12-23)21(26)24-13-18-6-5-9-27-18/h3-11H,13H2,1-2H3,(H,24,26)/b17-11+
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PC sid
UniChem
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n/an/an/an/a>2.99E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q20G3HS3
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM96902
PNG
((E)-2-Cyano-3-[1-(2-fluoro-phenyl)-2,5-dimethyl-1H...)
Show SMILES Cc1cc(\C=C(/C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F |(3.08,-3.66,;4.54,-3.19,;5.02,-1.72,;6.56,-1.72,;7.47,-.48,;6.84,.93,;5.31,1.09,;3.78,1.25,;7.74,2.18,;9.28,2.01,;7.12,3.58,;8.02,4.83,;7.4,6.24,;8.17,7.57,;7.14,8.71,;5.73,8.09,;5.89,6.56,;7.04,-3.19,;8.5,-3.66,;5.79,-4.09,;5.79,-5.63,;7.12,-6.4,;7.12,-7.94,;5.79,-8.71,;4.46,-7.94,;4.46,-6.4,;3.12,-5.63,)|
Show InChI InChI=1S/C21H18FN3OS/c1-14-10-16(15(2)25(14)20-8-4-3-7-19(20)22)11-17(12-23)21(26)24-13-18-6-5-9-27-18/h3-11H,13H2,1-2H3,(H,24,26)/b17-11+
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n/an/a 3.75E+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/Q2BR8QSB
More data for this
Ligand-Target Pair
G-protein subunit alpha-16


(Homo sapiens (Human))
BDBM96902
PNG
((E)-2-Cyano-3-[1-(2-fluoro-phenyl)-2,5-dimethyl-1H...)
Show SMILES Cc1cc(\C=C(/C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F |(3.08,-3.66,;4.54,-3.19,;5.02,-1.72,;6.56,-1.72,;7.47,-.48,;6.84,.93,;5.31,1.09,;3.78,1.25,;7.74,2.18,;9.28,2.01,;7.12,3.58,;8.02,4.83,;7.4,6.24,;8.17,7.57,;7.14,8.71,;5.73,8.09,;5.89,6.56,;7.04,-3.19,;8.5,-3.66,;5.79,-4.09,;5.79,-5.63,;7.12,-6.4,;7.12,-7.94,;5.79,-8.71,;4.46,-7.94,;4.46,-6.4,;3.12,-5.63,)|
Show InChI InChI=1S/C21H18FN3OS/c1-14-10-16(15(2)25(14)20-8-4-3-7-19(20)22)11-17(12-23)21(26)24-13-18-6-5-9-27-18/h3-11H,13H2,1-2H3,(H,24,26)/b17-11+
UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>2.99E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2M61HV2
More data for this
Ligand-Target Pair
G-protein subunit alpha-16


(Homo sapiens (Human))
BDBM96902
PNG
((E)-2-Cyano-3-[1-(2-fluoro-phenyl)-2,5-dimethyl-1H...)
Show SMILES Cc1cc(\C=C(/C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F |(3.08,-3.66,;4.54,-3.19,;5.02,-1.72,;6.56,-1.72,;7.47,-.48,;6.84,.93,;5.31,1.09,;3.78,1.25,;7.74,2.18,;9.28,2.01,;7.12,3.58,;8.02,4.83,;7.4,6.24,;8.17,7.57,;7.14,8.71,;5.73,8.09,;5.89,6.56,;7.04,-3.19,;8.5,-3.66,;5.79,-4.09,;5.79,-5.63,;7.12,-6.4,;7.12,-7.94,;5.79,-8.71,;4.46,-7.94,;4.46,-6.4,;3.12,-5.63,)|
Show InChI InChI=1S/C21H18FN3OS/c1-14-10-16(15(2)25(14)20-8-4-3-7-19(20)22)11-17(12-23)21(26)24-13-18-6-5-9-27-18/h3-11H,13H2,1-2H3,(H,24,26)/b17-11+
UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a>2.99E+4n/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/Q2VQ3196
More data for this
Ligand-Target Pair