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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 409.4
BDBM68126
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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)
BDBM68126
PNG
(MLS000709249 | N-[(3-fluorobenzylidene)amino]-1-he...)
Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)NN=Cc2cccc(F)c2)c1=O |w:19.19|
Show InChI InChI=1S/C23H24FN3O3/c1-2-3-4-7-13-27-19-12-6-5-11-18(19)21(28)20(23(27)30)22(29)26-25-15-16-9-8-10-17(24)14-16/h5-6,8-12,14-15,28H,2-4,7,13H2,1H3,(H,26,29)
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 6.54E+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)
BDBM68126
PNG
(MLS000709249 | N-[(3-fluorobenzylidene)amino]-1-he...)
Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)NN=Cc2cccc(F)c2)c1=O |w:19.19|
Show InChI InChI=1S/C23H24FN3O3/c1-2-3-4-7-13-27-19-12-6-5-11-18(19)21(28)20(23(27)30)22(29)26-25-15-16-9-8-10-17(24)14-16/h5-6,8-12,14-15,28H,2-4,7,13H2,1H3,(H,26,29)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 6.54E+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))
BDBM68126
PNG
(MLS000709249 | N-[(3-fluorobenzylidene)amino]-1-he...)
Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)NN=Cc2cccc(F)c2)c1=O |w:19.19|
Show InChI InChI=1S/C23H24FN3O3/c1-2-3-4-7-13-27-19-12-6-5-11-18(19)21(28)20(23(27)30)22(29)26-25-15-16-9-8-10-17(24)14-16/h5-6,8-12,14-15,28H,2-4,7,13H2,1H3,(H,26,29)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.80E+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