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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 504.2
BDBM67910

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)
BDBM67910
PNG
((2-Nitro-4-trifluoromethyl-phenyl)-acetic acid (2-...)
Show SMILES CCOc1cc(C=NNC(=O)Cc2ccc(cc2[N+]([O-])=O)C(F)(F)F)c(Br)cc1OC
Show InChI InChI=1S/C19H17BrF3N3O5/c1-3-31-17-6-12(14(20)9-16(17)30-2)10-24-25-18(27)7-11-4-5-13(19(21,22)23)8-15(11)26(28)29/h4-6,8-10H,3,7H2,1-2H3,(H,25,27)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.56E+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)
BDBM67910
PNG
((2-Nitro-4-trifluoromethyl-phenyl)-acetic acid (2-...)
Show SMILES CCOc1cc(C=NNC(=O)Cc2ccc(cc2[N+]([O-])=O)C(F)(F)F)c(Br)cc1OC
Show InChI InChI=1S/C19H17BrF3N3O5/c1-3-31-17-6-12(14(20)9-16(17)30-2)10-24-25-18(27)7-11-4-5-13(19(21,22)23)8-15(11)26(28)29/h4-6,8-10H,3,7H2,1-2H3,(H,25,27)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.56E+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))
BDBM67910
PNG
((2-Nitro-4-trifluoromethyl-phenyl)-acetic acid (2-...)
Show SMILES CCOc1cc(C=NNC(=O)Cc2ccc(cc2[N+]([O-])=O)C(F)(F)F)c(Br)cc1OC
Show InChI InChI=1S/C19H17BrF3N3O5/c1-3-31-17-6-12(14(20)9-16(17)30-2)10-24-25-18(27)7-11-4-5-13(19(21,22)23)8-15(11)26(28)29/h4-6,8-10H,3,7H2,1-2H3,(H,25,27)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 8.28E+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