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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'trace amine-associated receptor 1' and Ligand = 'BDBM96614'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM96614
PNG
(2-(3,4-Dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluor...)
Show SMILES CCOC(=O)C(NC(=O)CC)(N1CCc2ccccc2C1)C(F)(F)F
Show InChI InChI=1S/C17H21F3N2O3/c1-3-14(23)21-16(17(18,19)20,15(24)25-4-2)22-10-9-12-7-5-6-8-13(12)11-22/h5-8H,3-4,9-11H2,1-2H3,(H,21,23)
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KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.03E+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/Q280517J
More data for this
Ligand-Target Pair
trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM96614
PNG
(2-(3,4-Dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluor...)
Show SMILES CCOC(=O)C(NC(=O)CC)(N1CCc2ccccc2C1)C(F)(F)F
Show InChI InChI=1S/C17H21F3N2O3/c1-3-14(23)21-16(17(18,19)20,15(24)25-4-2)22-10-9-12-7-5-6-8-13(12)11-22/h5-8H,3-4,9-11H2,1-2H3,(H,21,23)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 125n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q24748HT
More data for this
Ligand-Target Pair