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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 = 'BDBM96914'   
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))
BDBM96914
PNG
(1-[(E)-[1-(4-chlorophenyl)-2,5-dimethyl-3-pyrrolyl...)
Show SMILES CCNC(=S)NN=Cc1cc(C)n(c1C)-c1ccc(Cl)cc1 |w:6.5|
Show InChI InChI=1S/C16H19ClN4S/c1-4-18-16(22)20-19-10-13-9-11(2)21(12(13)3)15-7-5-14(17)6-8-15/h5-10H,4H2,1-3H3,(H2,18,20,22)
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PC cid
PC sid
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PCBioAssay
n/an/a 1.13E+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
Trace amine-associated receptor 1


(Homo sapiens (Human))
BDBM96914
PNG
(1-[(E)-[1-(4-chlorophenyl)-2,5-dimethyl-3-pyrrolyl...)
Show SMILES CCNC(=S)NN=Cc1cc(C)n(c1C)-c1ccc(Cl)cc1 |w:6.5|
Show InChI InChI=1S/C16H19ClN4S/c1-4-18-16(22)20-19-10-13-9-11(2)21(12(13)3)15-7-5-14(17)6-8-15/h5-10H,4H2,1-3H3,(H2,18,20,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.36E+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