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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 547.3
BDBM67923
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67923
PNG
(2,5-bis(2,2,2-trifluoroethoxy)-N-[2-({[3-(trifluor...)
Show SMILES FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCCNC(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H18F9N3O4/c22-19(23,24)10-36-14-4-5-16(37-11-20(25,26)27)15(9-14)17(34)31-6-7-32-18(35)33-13-3-1-2-12(8-13)21(28,29)30/h1-5,8-9H,6-7,10-11H2,(H,31,34)(H2,32,33,35)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.22E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67923
PNG
(2,5-bis(2,2,2-trifluoroethoxy)-N-[2-({[3-(trifluor...)
Show SMILES FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCCNC(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H18F9N3O4/c22-19(23,24)10-36-14-4-5-16(37-11-20(25,26)27)15(9-14)17(34)31-6-7-32-18(35)33-13-3-1-2-12(8-13)21(28,29)30/h1-5,8-9H,6-7,10-11H2,(H,31,34)(H2,32,33,35)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.22E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67923
PNG
(2,5-bis(2,2,2-trifluoroethoxy)-N-[2-({[3-(trifluor...)
Show SMILES FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCCNC(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H18F9N3O4/c22-19(23,24)10-36-14-4-5-16(37-11-20(25,26)27)15(9-14)17(34)31-6-7-32-18(35)33-13-3-1-2-12(8-13)21(28,29)30/h1-5,8-9H,6-7,10-11H2,(H,31,34)(H2,32,33,35)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.26E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair