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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 403.5
BDBM68149
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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))
BDBM68149
PNG
(1-[bis(4-fluorophenyl)methoxy]-3-[(2,3-dimethylcyc...)
Show SMILES CC1CCCC(NCC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)C1C
Show InChI InChI=1S/C24H31F2NO2/c1-16-4-3-5-23(17(16)2)27-14-22(28)15-29-24(18-6-10-20(25)11-7-18)19-8-12-21(26)13-9-19/h6-13,16-17,22-24,27-28H,3-5,14-15H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.35E+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)
BDBM68149
PNG
(1-[bis(4-fluorophenyl)methoxy]-3-[(2,3-dimethylcyc...)
Show SMILES CC1CCCC(NCC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)C1C
Show InChI InChI=1S/C24H31F2NO2/c1-16-4-3-5-23(17(16)2)27-14-22(28)15-29-24(18-6-10-20(25)11-7-18)19-8-12-21(26)13-9-19/h6-13,16-17,22-24,27-28H,3-5,14-15H2,1-2H3
KEGG

UniProtKB/SwissProt

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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68149
PNG
(1-[bis(4-fluorophenyl)methoxy]-3-[(2,3-dimethylcyc...)
Show SMILES CC1CCCC(NCC(O)COC(c2ccc(F)cc2)c2ccc(F)cc2)C1C
Show InChI InChI=1S/C24H31F2NO2/c1-16-4-3-5-23(17(16)2)27-14-22(28)15-29-24(18-6-10-20(25)11-7-18)19-8-12-21(26)13-9-19/h6-13,16-17,22-24,27-28H,3-5,14-15H2,1-2H3
KEGG

UniProtKB/SwissProt

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/Q28C9TQN
More data for this
Ligand-Target Pair