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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 403.4
BDBM68102
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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)
BDBM68102
PNG
(4,4,6-Trimethyl-1-[5-oxo-2-thioxo-imidazolidin-(4Z...)
Show SMILES CC1(C)CC(C)(c2ccccc2)c2cccc3\C(C(=O)N1c23)=C1/NC(=S)NC1=O
Show InChI InChI=1S/C23H21N3O2S/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(28)26(22)18(14)15)17-19(27)25-21(29)24-17/h4-11H,12H2,1-3H3,(H2,24,25,27,29)/b17-16+
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UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
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))
BDBM68102
PNG
(4,4,6-Trimethyl-1-[5-oxo-2-thioxo-imidazolidin-(4Z...)
Show SMILES CC1(C)CC(C)(c2ccccc2)c2cccc3\C(C(=O)N1c23)=C1/NC(=S)NC1=O
Show InChI InChI=1S/C23H21N3O2S/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(28)26(22)18(14)15)17-19(27)25-21(29)24-17/h4-11H,12H2,1-3H3,(H2,24,25,27,29)/b17-16+
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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AffyNet 
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PC cid
PC sid
UniChem
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)
BDBM68102
PNG
(4,4,6-Trimethyl-1-[5-oxo-2-thioxo-imidazolidin-(4Z...)
Show SMILES CC1(C)CC(C)(c2ccccc2)c2cccc3\C(C(=O)N1c23)=C1/NC(=S)NC1=O
Show InChI InChI=1S/C23H21N3O2S/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(28)26(22)18(14)15)17-19(27)25-21(29)24-17/h4-11H,12H2,1-3H3,(H2,24,25,27,29)/b17-16+
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
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
Neuropilin-1


(Homo sapiens (Human))
BDBM68102
PNG
(4,4,6-Trimethyl-1-[5-oxo-2-thioxo-imidazolidin-(4Z...)
Show SMILES CC1(C)CC(C)(c2ccccc2)c2cccc3\C(C(=O)N1c23)=C1/NC(=S)NC1=O
Show InChI InChI=1S/C23H21N3O2S/c1-22(2)12-23(3,13-8-5-4-6-9-13)15-11-7-10-14-16(20(28)26(22)18(14)15)17-19(27)25-21(29)24-17/h4-11H,12H2,1-3H3,(H2,24,25,27,29)/b17-16+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a>9.50E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HM5725
More data for this
Ligand-Target Pair