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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 415.4
BDBM57926
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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)
BDBM57926
PNG
(4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[3-(trif...)
Show SMILES COc1ccc(cc1)-c1cc([nH]n1)C1CCN(Cc2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C23H24F3N3O/c1-30-20-7-5-17(6-8-20)21-14-22(28-27-21)18-9-11-29(12-10-18)15-16-3-2-4-19(13-16)23(24,25)26/h2-8,13-14,18H,9-12,15H2,1H3,(H,27,28)
KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

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PCBioAssay
n/an/a 5.21E+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)
BDBM57926
PNG
(4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[3-(trif...)
Show SMILES COc1ccc(cc1)-c1cc([nH]n1)C1CCN(Cc2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C23H24F3N3O/c1-30-20-7-5-17(6-8-20)21-14-22(28-27-21)18-9-11-29(12-10-18)15-16-3-2-4-19(13-16)23(24,25)26/h2-8,13-14,18H,9-12,15H2,1H3,(H,27,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 5.21E+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))
BDBM57926
PNG
(4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[3-(trif...)
Show SMILES COc1ccc(cc1)-c1cc([nH]n1)C1CCN(Cc2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C23H24F3N3O/c1-30-20-7-5-17(6-8-20)21-14-22(28-27-21)18-9-11-29(12-10-18)15-16-3-2-4-19(13-16)23(24,25)26/h2-8,13-14,18H,9-12,15H2,1H3,(H,27,28)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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UniChem

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PCBioAssay
n/an/a 6.40E+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
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM57926
PNG
(4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[3-(trif...)
Show SMILES COc1ccc(cc1)-c1cc([nH]n1)C1CCN(Cc2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C23H24F3N3O/c1-30-20-7-5-17(6-8-20)21-14-22(28-27-21)18-9-11-29(12-10-18)15-16-3-2-4-19(13-16)23(24,25)26/h2-8,13-14,18H,9-12,15H2,1H3,(H,27,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
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UniChem

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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