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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 486.5
BDBM68199

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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68199
PNG
((2S)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-et...)
Show SMILES C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C25H34N4O6/c1-15(22(32)34-24(2,3)4)28-20(30)18-19(27-14-26-18)21(31)29-17(23(33)35-25(5,6)7)13-16-11-9-8-10-12-16/h8-12,14-15,17H,13H2,1-7H3,(H,26,27)(H,28,30)(H,29,31)/t15-,17-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.47E+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)
BDBM68199
PNG
((2S)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-et...)
Show SMILES C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C25H34N4O6/c1-15(22(32)34-24(2,3)4)28-20(30)18-19(27-14-26-18)21(31)29-17(23(33)35-25(5,6)7)13-16-11-9-8-10-12-16/h8-12,14-15,17H,13H2,1-7H3,(H,26,27)(H,28,30)(H,29,31)/t15-,17-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.47E+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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM68199
PNG
((2S)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-et...)
Show SMILES C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C25H34N4O6/c1-15(22(32)34-24(2,3)4)28-20(30)18-19(27-14-26-18)21(31)29-17(23(33)35-25(5,6)7)13-16-11-9-8-10-12-16/h8-12,14-15,17H,13H2,1-7H3,(H,26,27)(H,28,30)(H,29,31)/t15-,17-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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/Q2NK3CGB
More data for this
Ligand-Target Pair