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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 488.5
BDBM67916
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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)
BDBM67916
PNG
(MLS000555359 | N-(3-Cyano-4-ethyl-5-methyl-thiophe...)
Show SMILES CCc1c(C)sc(NC(=O)CSc2nc-3c(CCc4ccccc-34)c(n2)C(F)(F)F)c1C#N
Show InChI InChI=1S/C23H19F3N4OS2/c1-3-14-12(2)33-21(17(14)10-27)28-18(31)11-32-22-29-19-15-7-5-4-6-13(15)8-9-16(19)20(30-22)23(24,25)26/h4-7H,3,8-9,11H2,1-2H3,(H,28,31)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 9.32E+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)
BDBM67916
PNG
(MLS000555359 | N-(3-Cyano-4-ethyl-5-methyl-thiophe...)
Show SMILES CCc1c(C)sc(NC(=O)CSc2nc-3c(CCc4ccccc-34)c(n2)C(F)(F)F)c1C#N
Show InChI InChI=1S/C23H19F3N4OS2/c1-3-14-12(2)33-21(17(14)10-27)28-18(31)11-32-22-29-19-15-7-5-4-6-13(15)8-9-16(19)20(30-22)23(24,25)26/h4-7H,3,8-9,11H2,1-2H3,(H,28,31)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 9.32E+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))
BDBM67916
PNG
(MLS000555359 | N-(3-Cyano-4-ethyl-5-methyl-thiophe...)
Show SMILES CCc1c(C)sc(NC(=O)CSc2nc-3c(CCc4ccccc-34)c(n2)C(F)(F)F)c1C#N
Show InChI InChI=1S/C23H19F3N4OS2/c1-3-14-12(2)33-21(17(14)10-27)28-18(31)11-32-22-29-19-15-7-5-4-6-13(15)8-9-16(19)20(30-22)23(24,25)26/h4-7H,3,8-9,11H2,1-2H3,(H,28,31)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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/Q2NK3CGB
More data for this
Ligand-Target Pair