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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 384.1
BDBM39097

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

Found 7 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)
BDBM39097
PNG
(5,6,7,8-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl...)
Show SMILES Fc1c(F)c(F)c(c(F)c1F)-c1cc(=O)c2c(F)c(F)c(F)c(F)c2o1
Show InChI InChI=1S/C15HF9O2/c16-6-4-2(25)1-3(26-15(4)14(24)13(23)9(6)19)5-7(17)10(20)12(22)11(21)8(5)18/h1H
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.95E+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)
BDBM39097
PNG
(5,6,7,8-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl...)
Show SMILES Fc1c(F)c(F)c(c(F)c1F)-c1cc(=O)c2c(F)c(F)c(F)c(F)c2o1
Show InChI InChI=1S/C15HF9O2/c16-6-4-2(25)1-3(26-15(4)14(24)13(23)9(6)19)5-7(17)10(20)12(22)11(21)8(5)18/h1H
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.95E+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))
BDBM39097
PNG
(5,6,7,8-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl...)
Show SMILES Fc1c(F)c(F)c(c(F)c1F)-c1cc(=O)c2c(F)c(F)c(F)c(F)c2o1
Show InChI InChI=1S/C15HF9O2/c16-6-4-2(25)1-3(26-15(4)14(24)13(23)9(6)19)5-7(17)10(20)12(22)11(21)8(5)18/h1H
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.70E+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
Steroidogenic factor 1


(Homo sapiens (Human))
BDBM39097
PNG
(5,6,7,8-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl...)
Show SMILES Fc1c(F)c(F)c(c(F)c1F)-c1cc(=O)c2c(F)c(F)c(F)c(F)c2o1
Show InChI InChI=1S/C15HF9O2/c16-6-4-2(25)1-3(26-15(4)14(24)13(23)9(6)19)5-7(17)10(20)12(22)11(21)8(5)18/h1H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.81E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PR7TCX
More data for this
Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-alpha (Alpha-2)


(Homo sapiens (Human))
BDBM39097
PNG
(5,6,7,8-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl...)
Show SMILES Fc1c(F)c(F)c(c(F)c1F)-c1cc(=O)c2c(F)c(F)c(F)c(F)c2o1
Show InChI InChI=1S/C15HF9O2/c16-6-4-2(25)1-3(26-15(4)14(24)13(23)9(6)19)5-7(17)10(20)12(22)11(21)8(5)18/h1H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 8.03E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2TH8K3N
More data for this
Ligand-Target Pair
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM39097
PNG
(5,6,7,8-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl...)
Show SMILES Fc1c(F)c(F)c(c(F)c1F)-c1cc(=O)c2c(F)c(F)c(F)c(F)c2o1
Show InChI InChI=1S/C15HF9O2/c16-6-4-2(25)1-3(26-15(4)14(24)13(23)9(6)19)5-7(17)10(20)12(22)11(21)8(5)18/h1H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 2.92E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP-RecA intein, protein splicing, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, whi...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DR2SX9
More data for this
Ligand-Target Pair
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM39097
PNG
(5,6,7,8-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl...)
Show SMILES Fc1c(F)c(F)c(c(F)c1F)-c1cc(=O)c2c(F)c(F)c(F)c(F)c2o1
Show InChI InChI=1S/C15HF9O2/c16-6-4-2(25)1-3(26-15(4)14(24)13(23)9(6)19)5-7(17)10(20)12(22)11(21)8(5)18/h1H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.34E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, which interrupt the DnaB, RecA, a...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FN14NR
More data for this
Ligand-Target Pair