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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 356.4
BDBM67982
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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))
BDBM67982
PNG
(6-(3,5-Dimethyl-piperidin-1-yl)-5-nitro-N*2*-m-tol...)
Show SMILES CC1CC(C)CN(C1)c1nc(Nc2cccc(C)c2)nc(N)c1[N+]([O-])=O
Show InChI InChI=1S/C18H24N6O2/c1-11-5-4-6-14(8-11)20-18-21-16(19)15(24(25)26)17(22-18)23-9-12(2)7-13(3)10-23/h4-6,8,12-13H,7,9-10H2,1-3H3,(H3,19,20,21,22)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 6.82E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67982
PNG
(6-(3,5-Dimethyl-piperidin-1-yl)-5-nitro-N*2*-m-tol...)
Show SMILES CC1CC(C)CN(C1)c1nc(Nc2cccc(C)c2)nc(N)c1[N+]([O-])=O
Show InChI InChI=1S/C18H24N6O2/c1-11-5-4-6-14(8-11)20-18-21-16(19)15(24(25)26)17(22-18)23-9-12(2)7-13(3)10-23/h4-6,8,12-13H,7,9-10H2,1-3H3,(H3,19,20,21,22)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.60E+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)
BDBM67982
PNG
(6-(3,5-Dimethyl-piperidin-1-yl)-5-nitro-N*2*-m-tol...)
Show SMILES CC1CC(C)CN(C1)c1nc(Nc2cccc(C)c2)nc(N)c1[N+]([O-])=O
Show InChI InChI=1S/C18H24N6O2/c1-11-5-4-6-14(8-11)20-18-21-16(19)15(24(25)26)17(22-18)23-9-12(2)7-13(3)10-23/h4-6,8,12-13H,7,9-10H2,1-3H3,(H3,19,20,21,22)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.60E+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