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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 364.4
BDBM67811
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67811
PNG
((1-Amino-8,8-dimethyl-5-propyl-8,9-dihydro-6H-3,7-...)
Show SMILES CCCc1nc2oc(C(=O)c3ccccc3)c(N)c2c2CC(C)(C)OCc12
Show InChI InChI=1S/C22H24N2O3/c1-4-8-16-15-12-26-22(2,3)11-14(15)17-18(23)20(27-21(17)24-16)19(25)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12,23H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 640n/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)
BDBM67811
PNG
((1-Amino-8,8-dimethyl-5-propyl-8,9-dihydro-6H-3,7-...)
Show SMILES CCCc1nc2oc(C(=O)c3ccccc3)c(N)c2c2CC(C)(C)OCc12
Show InChI InChI=1S/C22H24N2O3/c1-4-8-16-15-12-26-22(2,3)11-14(15)17-18(23)20(27-21(17)24-16)19(25)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12,23H2,1-3H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.38E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67811
PNG
((1-Amino-8,8-dimethyl-5-propyl-8,9-dihydro-6H-3,7-...)
Show SMILES CCCc1nc2oc(C(=O)c3ccccc3)c(N)c2c2CC(C)(C)OCc12
Show InChI InChI=1S/C22H24N2O3/c1-4-8-16-15-12-26-22(2,3)11-14(15)17-18(23)20(27-21(17)24-16)19(25)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12,23H2,1-3H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.38E+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