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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 404.4
BDBM40716
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Nuclear receptor subfamily 4 group A member 1


(Homo sapiens (Human))
BDBM40716
PNG
(MLS000537231 | N-[[4-[(4-fluorophenyl)methoxy]-3-m...)
Show SMILES COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc(F)cc1
Show InChI InChI=1S/C25H25FN2O2/c1-29-25-14-19(8-11-24(25)30-17-18-6-9-21(26)10-7-18)15-27-13-12-20-16-28-23-5-3-2-4-22(20)23/h2-11,14,16,27-28H,12-13,15,17H2,1H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (San Diego, CA) NIH Molecular Libraries Screening Cen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q29C6VTK
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM40716
PNG
(MLS000537231 | N-[[4-[(4-fluorophenyl)methoxy]-3-m...)
Show SMILES COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc(F)cc1
Show InChI InChI=1S/C25H25FN2O2/c1-29-25-14-19(8-11-24(25)30-17-18-6-9-21(26)10-7-18)15-27-13-12-20-16-28-23-5-3-2-4-22(20)23/h2-11,14,16,27-28H,12-13,15,17H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.67E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2RB734K
More data for this
Ligand-Target Pair