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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 = 'BDBM330182'   
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


(Rattus norvegicus (Rat))
BDBM330182
PNG
(6-Ethoxy-N-[4-[[(1S,4S)-5-oxa-2-azabicyclo[2.2.1]h...)
Show SMILES CCOc1ccc(cn1)C(=O)Nc1ccc(C[C@]23CN[C@H](CO2)C3)cc1 |r|
Show InChI InChI=1S/C20H23N3O3/c1-2-25-18-8-5-15(11-21-18)19(24)23-16-6-3-14(4-7-16)9-20-10-17(12-26-20)22-13-20/h3-8,11,17,22H,2,9-10,12-13H2,1H3,(H,23,24)/t17-,20-/m0/s1
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 441n/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 US9663530 (2017)


BindingDB Entry DOI: 10.7270/Q2VX0JMC
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Mus musculus (Mouse))
BDBM330182
PNG
(6-Ethoxy-N-[4-[[(1S,4S)-5-oxa-2-azabicyclo[2.2.1]h...)
Show SMILES CCOc1ccc(cn1)C(=O)Nc1ccc(C[C@]23CN[C@H](CO2)C3)cc1 |r|
Show InChI InChI=1S/C20H23N3O3/c1-2-25-18-8-5-15(11-21-18)19(24)23-16-6-3-14(4-7-16)9-20-10-17(12-26-20)22-13-20/h3-8,11,17,22H,2,9-10,12-13H2,1H3,(H,23,24)/t17-,20-/m0/s1
PDB

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UniProtKB/SwissProt

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AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.14E+3n/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 US9663530 (2017)


BindingDB Entry DOI: 10.7270/Q2VX0JMC
More data for this
Ligand-Target Pair