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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 = 'BDBM96636'   
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))
BDBM96636
PNG
(4-(5-Phenethyl-2-thioxo-[1,3,5]triazinan-1-yl)-ben...)
Show SMILES CCOC(=O)c1ccc(cc1)N1CN(CCc2ccccc2)CNC1=S
Show InChI InChI=1S/C20H23N3O2S/c1-2-25-19(24)17-8-10-18(11-9-17)23-15-22(14-21-20(23)26)13-12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,21,26)
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PC cid
PC sid
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PCBioAssay
n/an/a 776n/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))
BDBM96636
PNG
(4-(5-Phenethyl-2-thioxo-[1,3,5]triazinan-1-yl)-ben...)
Show SMILES CCOC(=O)c1ccc(cc1)N1CN(CCc2ccccc2)CNC1=S
Show InChI InChI=1S/C20H23N3O2S/c1-2-25-19(24)17-8-10-18(11-9-17)23-15-22(14-21-20(23)26)13-12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,21,26)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 68.5n/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