BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 428.4
BDBM57070
Purchase

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

Found 5 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))
BDBM57070
PNG
(4,6-bis(3,5-dimethyl-1-pyrazolyl)-N-[2-(trifluorom...)
Show SMILES Cc1cc(C)n(n1)-c1nc(Nc2ccccc2C(F)(F)F)nc(n1)-n1nc(C)cc1C
Show InChI InChI=1S/C20H19F3N8/c1-11-9-13(3)30(28-11)18-25-17(24-16-8-6-5-7-15(16)20(21,22)23)26-19(27-18)31-14(4)10-12(2)29-31/h5-10H,1-4H3,(H,24,25,26,27)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM57070
PNG
(4,6-bis(3,5-dimethyl-1-pyrazolyl)-N-[2-(trifluorom...)
Show SMILES Cc1cc(C)n(n1)-c1nc(Nc2ccccc2C(F)(F)F)nc(n1)-n1nc(C)cc1C
Show InChI InChI=1S/C20H19F3N8/c1-11-9-13(3)30(28-11)18-25-17(24-16-8-6-5-7-15(16)20(21,22)23)26-19(27-18)31-14(4)10-12(2)29-31/h5-10H,1-4H3,(H,24,25,26,27)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

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/Q28C9TQN
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM57070
PNG
(4,6-bis(3,5-dimethyl-1-pyrazolyl)-N-[2-(trifluorom...)
Show SMILES Cc1cc(C)n(n1)-c1nc(Nc2ccccc2C(F)(F)F)nc(n1)-n1nc(C)cc1C
Show InChI InChI=1S/C20H19F3N8/c1-11-9-13(3)30(28-11)18-25-17(24-16-8-6-5-7-15(16)20(21,22)23)26-19(27-18)31-14(4)10-12(2)29-31/h5-10H,1-4H3,(H,24,25,26,27)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM57070
PNG
(4,6-bis(3,5-dimethyl-1-pyrazolyl)-N-[2-(trifluorom...)
Show SMILES Cc1cc(C)n(n1)-c1nc(Nc2ccccc2C(F)(F)F)nc(n1)-n1nc(C)cc1C
Show InChI InChI=1S/C20H19F3N8/c1-11-9-13(3)30(28-11)18-25-17(24-16-8-6-5-7-15(16)20(21,22)23)26-19(27-18)31-14(4)10-12(2)29-31/h5-10H,1-4H3,(H,24,25,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 2.60E+4n/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/Q22N50RJ
More data for this
Ligand-Target Pair
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM57070
PNG
(4,6-bis(3,5-dimethyl-1-pyrazolyl)-N-[2-(trifluorom...)
Show SMILES Cc1cc(C)n(n1)-c1nc(Nc2ccccc2C(F)(F)F)nc(n1)-n1nc(C)cc1C
Show InChI InChI=1S/C20H19F3N8/c1-11-9-13(3)30(28-11)18-25-17(24-16-8-6-5-7-15(16)20(21,22)23)26-19(27-18)31-14(4)10-12(2)29-31/h5-10H,1-4H3,(H,24,25,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.50E+5n/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