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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 = 'BDBM348696'   
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


(Mus musculus (Mouse))
BDBM348696
PNG
(N-(4-Ethoxyphenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicycl...)
Show SMILES CCOc1ccc(NC(=O)c2ccc(cc2)[C@H]2O[C@@H]3CN[C@H]2C3)cc1 |r|
Show InChI InChI=1S/C20H22N2O3/c1-2-24-16-9-7-15(8-10-16)22-20(23)14-5-3-13(4-6-14)19-18-11-17(25-19)12-21-18/h3-10,17-19,21H,2,11-12H2,1H3,(H,22,23)/t17-,18-,19+/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.30n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat in...


US Patent US9790230 (2017)


BindingDB Entry DOI: 10.7270/Q2XG9T8R
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM348696
PNG
(N-(4-Ethoxyphenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicycl...)
Show SMILES CCOc1ccc(NC(=O)c2ccc(cc2)[C@H]2O[C@@H]3CN[C@H]2C3)cc1 |r|
Show InChI InChI=1S/C20H22N2O3/c1-2-24-16-9-7-15(8-10-16)22-20(23)14-5-3-13(4-6-14)19-18-11-17(25-19)12-21-18/h3-10,17-19,21H,2,11-12H2,1H3,(H,22,23)/t17-,18-,19+/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat ...


US Patent US9790230 (2017)


BindingDB Entry DOI: 10.7270/Q2XG9T8R
More data for this
Ligand-Target Pair