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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 449.5
BDBM67994
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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))
BDBM67994
PNG
(MLS000573618 | N-[3-(2,2-dimethyl-4-oxanyl)-3-(4-f...)
Show SMILES CC1(C)CC(CCO1)C(CCN(Cc1ccccc1)C(=O)c1ccco1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FNO3/c1-28(2)19-23(15-18-33-28)25(22-10-12-24(29)13-11-22)14-16-30(20-21-7-4-3-5-8-21)27(31)26-9-6-17-32-26/h3-13,17,23,25H,14-16,18-20H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 170n/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)
BDBM67994
PNG
(MLS000573618 | N-[3-(2,2-dimethyl-4-oxanyl)-3-(4-f...)
Show SMILES CC1(C)CC(CCO1)C(CCN(Cc1ccccc1)C(=O)c1ccco1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FNO3/c1-28(2)19-23(15-18-33-28)25(22-10-12-24(29)13-11-22)14-16-30(20-21-7-4-3-5-8-21)27(31)26-9-6-17-32-26/h3-13,17,23,25H,14-16,18-20H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67994
PNG
(MLS000573618 | N-[3-(2,2-dimethyl-4-oxanyl)-3-(4-f...)
Show SMILES CC1(C)CC(CCO1)C(CCN(Cc1ccccc1)C(=O)c1ccco1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FNO3/c1-28(2)19-23(15-18-33-28)25(22-10-12-24(29)13-11-22)14-16-30(20-21-7-4-3-5-8-21)27(31)26-9-6-17-32-26/h3-13,17,23,25H,14-16,18-20H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

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