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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 324.4
BDBM57600

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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM57600
PNG
(1-[(2-ketoindol-3-yl)amino]-3-phenethyl-thiourea |...)
Show SMILES O=C1N=c2ccccc2=C1NNC(=S)NCCc1ccccc1 |c:9,t:2|
Show InChI InChI=1S/C17H16N4OS/c22-16-15(13-8-4-5-9-14(13)19-16)20-21-17(23)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,21,23)(H,19,20,22)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.56E+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)
BDBM57600
PNG
(1-[(2-ketoindol-3-yl)amino]-3-phenethyl-thiourea |...)
Show SMILES O=C1N=c2ccccc2=C1NNC(=S)NCCc1ccccc1 |c:9,t:2|
Show InChI InChI=1S/C17H16N4OS/c22-16-15(13-8-4-5-9-14(13)19-16)20-21-17(23)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,21,23)(H,19,20,22)
KEGG

UniProtKB/SwissProt

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


(Mus musculus)
BDBM57600
PNG
(1-[(2-ketoindol-3-yl)amino]-3-phenethyl-thiourea |...)
Show SMILES O=C1N=c2ccccc2=C1NNC(=S)NCCc1ccccc1 |c:9,t:2|
Show InChI InChI=1S/C17H16N4OS/c22-16-15(13-8-4-5-9-14(13)19-16)20-21-17(23)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,21,23)(H,19,20,22)
KEGG

UniProtKB/SwissProt

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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM57600
PNG
(1-[(2-ketoindol-3-yl)amino]-3-phenethyl-thiourea |...)
Show SMILES O=C1N=c2ccccc2=C1NNC(=S)NCCc1ccccc1 |c:9,t:2|
Show InChI InChI=1S/C17H16N4OS/c22-16-15(13-8-4-5-9-14(13)19-16)20-21-17(23)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,21,23)(H,19,20,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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