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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 443.4
BDBM56925
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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)
BDBM56925
PNG
(3-[(2-amino-3-besyl-pyrrolo[3,2-b]quinoxalin-1-yl)...)
Show SMILES Nc1c(c2nc3ccccc3nc2n1N=Cc1cccc(O)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H17N5O3S/c24-22-21(32(30,31)17-9-2-1-3-10-17)20-23(27-19-12-5-4-11-18(19)26-20)28(22)25-14-15-7-6-8-16(29)13-15/h1-14,29H,24H2
KEGG

UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 2.83E+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)
BDBM56925
PNG
(3-[(2-amino-3-besyl-pyrrolo[3,2-b]quinoxalin-1-yl)...)
Show SMILES Nc1c(c2nc3ccccc3nc2n1N=Cc1cccc(O)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H17N5O3S/c24-22-21(32(30,31)17-9-2-1-3-10-17)20-23(27-19-12-5-4-11-18(19)26-20)28(22)25-14-15-7-6-8-16(29)13-15/h1-14,29H,24H2
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 2.83E+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))
BDBM56925
PNG
(3-[(2-amino-3-besyl-pyrrolo[3,2-b]quinoxalin-1-yl)...)
Show SMILES Nc1c(c2nc3ccccc3nc2n1N=Cc1cccc(O)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H17N5O3S/c24-22-21(32(30,31)17-9-2-1-3-10-17)20-23(27-19-12-5-4-11-18(19)26-20)28(22)25-14-15-7-6-8-16(29)13-15/h1-14,29H,24H2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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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)
BDBM56925
PNG
(3-[(2-amino-3-besyl-pyrrolo[3,2-b]quinoxalin-1-yl)...)
Show SMILES Nc1c(c2nc3ccccc3nc2n1N=Cc1cccc(O)c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H17N5O3S/c24-22-21(32(30,31)17-9-2-1-3-10-17)20-23(27-19-12-5-4-11-18(19)26-20)28(22)25-14-15-7-6-8-16(29)13-15/h1-14,29H,24H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PCBioAssay
n/an/an/an/a 2.36E+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