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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 357.6
BDBM67975
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 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))
BDBM67975
PNG
(1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-nitrop...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1
Show InChI InChI=1S/C14H10ClF2N3O4/c15-11-7-9(3-6-12(11)24-13(16)17)19-14(21)18-8-1-4-10(5-2-8)20(22)23/h1-7,13H,(H2,18,19,21)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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KEGG
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.81E+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)
BDBM67975
PNG
(1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-nitrop...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1
Show InChI InChI=1S/C14H10ClF2N3O4/c15-11-7-9(3-6-12(11)24-13(16)17)19-14(21)18-8-1-4-10(5-2-8)20(22)23/h1-7,13H,(H2,18,19,21)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.10E+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)
BDBM67975
PNG
(1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-nitrop...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1
Show InChI InChI=1S/C14H10ClF2N3O4/c15-11-7-9(3-6-12(11)24-13(16)17)19-14(21)18-8-1-4-10(5-2-8)20(22)23/h1-7,13H,(H2,18,19,21)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.10E+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
C-C chemokine receptor type 6


(Homo sapiens (Human))
BDBM67975
PNG
(1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-nitrop...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1
Show InChI InChI=1S/C14H10ClF2N3O4/c15-11-7-9(3-6-12(11)24-13(16)17)19-14(21)18-8-1-4-10(5-2-8)20(22)23/h1-7,13H,(H2,18,19,21)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 3.15E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20P0XHD
More data for this
Ligand-Target Pair
Beta-galactosidase


(Escherichia coli)
BDBM67975
PNG
(1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-nitrop...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1
Show InChI InChI=1S/C14H10ClF2N3O4/c15-11-7-9(3-6-12(11)24-13(16)17)19-14(21)18-8-1-4-10(5-2-8)20(22)23/h1-7,13H,(H2,18,19,21)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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KEGG
PC cid
PC sid
UniChem
PCBioAssay
n/an/a>6.66E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NG4P4X
More data for this
Ligand-Target Pair
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)
BDBM67975
PNG
(1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-nitrop...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1
Show InChI InChI=1S/C14H10ClF2N3O4/c15-11-7-9(3-6-12(11)24-13(16)17)19-14(21)18-8-1-4-10(5-2-8)20(22)23/h1-7,13H,(H2,18,19,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem
PCBioAssay
n/an/a>1.19E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TB15CW
More data for this
Ligand-Target Pair