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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 392.7
BDBM57570

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

Found 4 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)
BDBM57570
PNG
(4-[[2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrim...)
Show SMILES Oc1ccc(CN=Nc2nc(cc(n2)C(F)(F)F)-c2ccc(Cl)cc2)cc1 |w:7.7|
Show InChI InChI=1S/C18H12ClF3N4O/c19-13-5-3-12(4-6-13)15-9-16(18(20,21)22)25-17(24-15)26-23-10-11-1-7-14(27)8-2-11/h1-9,27H,10H2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.84E+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)
BDBM57570
PNG
(4-[[2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrim...)
Show SMILES Oc1ccc(CN=Nc2nc(cc(n2)C(F)(F)F)-c2ccc(Cl)cc2)cc1 |w:7.7|
Show InChI InChI=1S/C18H12ClF3N4O/c19-13-5-3-12(4-6-13)15-9-16(18(20,21)22)25-17(24-15)26-23-10-11-1-7-14(27)8-2-11/h1-9,27H,10H2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.84E+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))
BDBM57570
PNG
(4-[[2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrim...)
Show SMILES Oc1ccc(CN=Nc2nc(cc(n2)C(F)(F)F)-c2ccc(Cl)cc2)cc1 |w:7.7|
Show InChI InChI=1S/C18H12ClF3N4O/c19-13-5-3-12(4-6-13)15-9-16(18(20,21)22)25-17(24-15)26-23-10-11-1-7-14(27)8-2-11/h1-9,27H,10H2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

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/Q2NK3CGB
More data for this
Ligand-Target Pair
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM57570
PNG
(4-[[2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrim...)
Show SMILES Oc1ccc(CN=Nc2nc(cc(n2)C(F)(F)F)-c2ccc(Cl)cc2)cc1 |w:7.7|
Show InChI InChI=1S/C18H12ClF3N4O/c19-13-5-3-12(4-6-13)15-9-16(18(20,21)22)25-17(24-15)26-23-10-11-1-7-14(27)8-2-11/h1-9,27H,10H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.63E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair