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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 475.5
BDBM67860
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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)
BDBM67860
PNG
(MLS000559202 | SMR000149518 | cid_4891389)
Show SMILES CN1CC(c2ccccc2)C2(SC(=S)N(Cc3ccco3)C2=O)C11C(=O)Nc2ccccc12
Show InChI InChI=1S/C25H21N3O3S2/c1-27-15-19(16-8-3-2-4-9-16)25(24(27)18-11-5-6-12-20(18)26-21(24)29)22(30)28(23(32)33-25)14-17-10-7-13-31-17/h2-13,19H,14-15H2,1H3,(H,26,29)
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

Similars

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)
BDBM67860
PNG
(MLS000559202 | SMR000149518 | cid_4891389)
Show SMILES CN1CC(c2ccccc2)C2(SC(=S)N(Cc3ccco3)C2=O)C11C(=O)Nc2ccccc12
Show InChI InChI=1S/C25H21N3O3S2/c1-27-15-19(16-8-3-2-4-9-16)25(24(27)18-11-5-6-12-20(18)26-21(24)29)22(30)28(23(32)33-25)14-17-10-7-13-31-17/h2-13,19H,14-15H2,1H3,(H,26,29)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

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))
BDBM67860
PNG
(MLS000559202 | SMR000149518 | cid_4891389)
Show SMILES CN1CC(c2ccccc2)C2(SC(=S)N(Cc3ccco3)C2=O)C11C(=O)Nc2ccccc12
Show InChI InChI=1S/C25H21N3O3S2/c1-27-15-19(16-8-3-2-4-9-16)25(24(27)18-11-5-6-12-20(18)26-21(24)29)22(30)28(23(32)33-25)14-17-10-7-13-31-17/h2-13,19H,14-15H2,1H3,(H,26,29)
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