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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 442.6
BDBM68056
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM68056
PNG
(4-chloranyl-N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2...)
Show SMILES OC(c1ccc(NC(=O)c2ccc(Cl)c(c2)[N+]([O-])=O)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H9ClF6N2O4/c17-11-6-1-8(7-12(11)25(28)29)13(26)24-10-4-2-9(3-5-10)14(27,15(18,19)20)16(21,22)23/h1-7,27H,(H,24,26)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 9.93E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68056
PNG
(4-chloranyl-N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2...)
Show SMILES OC(c1ccc(NC(=O)c2ccc(Cl)c(c2)[N+]([O-])=O)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H9ClF6N2O4/c17-11-6-1-8(7-12(11)25(28)29)13(26)24-10-4-2-9(3-5-10)14(27,15(18,19)20)16(21,22)23/h1-7,27H,(H,24,26)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a>1.00E+4n/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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68056
PNG
(4-chloranyl-N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2...)
Show SMILES OC(c1ccc(NC(=O)c2ccc(Cl)c(c2)[N+]([O-])=O)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H9ClF6N2O4/c17-11-6-1-8(7-12(11)25(28)29)13(26)24-10-4-2-9(3-5-10)14(27,15(18,19)20)16(21,22)23/h1-7,27H,(H,24,26)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a>1.00E+4n/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