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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 390.7
BDBM67929
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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)
BDBM67929
PNG
(1-(4-chlorobenzyl)-3-(3-fluorophenyl)-1-(3,3,3-tri...)
Show SMILES OC(CN(Cc1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1)C(F)(F)F
Show InChI InChI=1S/C17H15ClF4N2O2/c18-12-6-4-11(5-7-12)9-24(10-15(25)17(20,21)22)16(26)23-14-3-1-2-13(19)8-14/h1-8,15,25H,9-10H2,(H,23,26)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.47E+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)
BDBM67929
PNG
(1-(4-chlorobenzyl)-3-(3-fluorophenyl)-1-(3,3,3-tri...)
Show SMILES OC(CN(Cc1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1)C(F)(F)F
Show InChI InChI=1S/C17H15ClF4N2O2/c18-12-6-4-11(5-7-12)9-24(10-15(25)17(20,21)22)16(26)23-14-3-1-2-13(19)8-14/h1-8,15,25H,9-10H2,(H,23,26)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.47E+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))
BDBM67929
PNG
(1-(4-chlorobenzyl)-3-(3-fluorophenyl)-1-(3,3,3-tri...)
Show SMILES OC(CN(Cc1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1)C(F)(F)F
Show InChI InChI=1S/C17H15ClF4N2O2/c18-12-6-4-11(5-7-12)9-24(10-15(25)17(20,21)22)16(26)23-14-3-1-2-13(19)8-14/h1-8,15,25H,9-10H2,(H,23,26)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.54E+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