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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 = 'BDBM96929'   
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))
BDBM96929
PNG
((2S,6S)-6-(4-bromophenyl)-2-(4-chlorophenyl)-1-(4-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1[C@@H](CC=C([C@@H]1c1ccc(Br)cc1)C(O)=O)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C25H21BrClNO4S/c1-16-2-12-21(13-3-16)33(31,32)28-23(17-6-10-20(27)11-7-17)15-14-22(25(29)30)24(28)18-4-8-19(26)9-5-18/h2-14,23-24H,15H2,1H3,(H,29,30)/t23-,24-/m0/s1
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PC cid
PC sid
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Similars

PCBioAssay
n/an/a 1.62E+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))
BDBM96929
PNG
((2S,6S)-6-(4-bromophenyl)-2-(4-chlorophenyl)-1-(4-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1[C@@H](CC=C([C@@H]1c1ccc(Br)cc1)C(O)=O)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C25H21BrClNO4S/c1-16-2-12-21(13-3-16)33(31,32)28-23(17-6-10-20(27)11-7-17)15-14-22(25(29)30)24(28)18-4-8-19(26)9-5-18/h2-14,23-24H,15H2,1H3,(H,29,30)/t23-,24-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.31E+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