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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 472.5
BDBM68200

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))
BDBM68200
PNG
((2S)-2-[[5-[(2-tert-butoxy-2-keto-ethyl)carbamoyl]...)
Show SMILES CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C24H32N4O6/c1-15(2)11-17(23(32)33-13-16-9-7-6-8-10-16)28-22(31)20-19(26-14-27-20)21(30)25-12-18(29)34-24(3,4)5/h6-10,14-15,17H,11-13H2,1-5H3,(H,25,30)(H,26,27)(H,28,31)/t17-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.82E+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)
BDBM68200
PNG
((2S)-2-[[5-[(2-tert-butoxy-2-keto-ethyl)carbamoyl]...)
Show SMILES CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C24H32N4O6/c1-15(2)11-17(23(32)33-13-16-9-7-6-8-10-16)28-22(31)20-19(26-14-27-20)21(30)25-12-18(29)34-24(3,4)5/h6-10,14-15,17H,11-13H2,1-5H3,(H,25,30)(H,26,27)(H,28,31)/t17-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 7.32E+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)
BDBM68200
PNG
((2S)-2-[[5-[(2-tert-butoxy-2-keto-ethyl)carbamoyl]...)
Show SMILES CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C24H32N4O6/c1-15(2)11-17(23(32)33-13-16-9-7-6-8-10-16)28-22(31)20-19(26-14-27-20)21(30)25-12-18(29)34-24(3,4)5/h6-10,14-15,17H,11-13H2,1-5H3,(H,25,30)(H,26,27)(H,28,31)/t17-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 7.32E+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