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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 424.5
BDBM55791
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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)
BDBM55791
PNG
(MLS000686135 | N-[3-(dimethylamino)propyl]-N-(4,5-...)
Show SMILES CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2c(C)c(C)ccc2s1
Show InChI InChI=1S/C22H24N4OS2/c1-14-10-11-18-19(15(14)2)24-22(29-18)26(13-7-12-25(3)4)21(27)20-23-16-8-5-6-9-17(16)28-20/h5-6,8-11H,7,12-13H2,1-4H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM55791
PNG
(MLS000686135 | N-[3-(dimethylamino)propyl]-N-(4,5-...)
Show SMILES CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2c(C)c(C)ccc2s1
Show InChI InChI=1S/C22H24N4OS2/c1-14-10-11-18-19(15(14)2)24-22(29-18)26(13-7-12-25(3)4)21(27)20-23-16-8-5-6-9-17(16)28-20/h5-6,8-11H,7,12-13H2,1-4H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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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)
BDBM55791
PNG
(MLS000686135 | N-[3-(dimethylamino)propyl]-N-(4,5-...)
Show SMILES CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2c(C)c(C)ccc2s1
Show InChI InChI=1S/C22H24N4OS2/c1-14-10-11-18-19(15(14)2)24-22(29-18)26(13-7-12-25(3)4)21(27)20-23-16-8-5-6-9-17(16)28-20/h5-6,8-11H,7,12-13H2,1-4H3
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
Neutrophil cytosol factor 1 [S99G]


(Homo sapiens (Human))
BDBM55791
PNG
(MLS000686135 | N-[3-(dimethylamino)propyl]-N-(4,5-...)
Show SMILES CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2c(C)c(C)ccc2s1
Show InChI InChI=1S/C22H24N4OS2/c1-14-10-11-18-19(15(14)2)24-22(29-18)26(13-7-12-25(3)4)21(27)20-23-16-8-5-6-9-17(16)28-20/h5-6,8-11H,7,12-13H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.00E+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: Susan Smith, Emory Univers...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2M90723
More data for this
Ligand-Target Pair