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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 397.4
BDBM67705

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))
BDBM67705
PNG
(2-amino-2'-keto-6-methyl-1'-propyl-spiro[4a,5,6,7-...)
Show SMILES CCCN1C(=O)C2(C3CC(C)CC=C3C(C#N)(C#N)C(=N)C2C#N)c2ccccc12 |c:12|
Show InChI InChI=1S/C24H23N5O/c1-3-10-29-20-7-5-4-6-17(20)24(22(29)30)18-11-15(2)8-9-16(18)23(13-26,14-27)21(28)19(24)12-25/h4-7,9,15,18-19,28H,3,8,10-11H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.04E+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)
BDBM67705
PNG
(2-amino-2'-keto-6-methyl-1'-propyl-spiro[4a,5,6,7-...)
Show SMILES CCCN1C(=O)C2(C3CC(C)CC=C3C(C#N)(C#N)C(=N)C2C#N)c2ccccc12 |c:12|
Show InChI InChI=1S/C24H23N5O/c1-3-10-29-20-7-5-4-6-17(20)24(22(29)30)18-11-15(2)8-9-16(18)23(13-26,14-27)21(28)19(24)12-25/h4-7,9,15,18-19,28H,3,8,10-11H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.29E+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)
BDBM67705
PNG
(2-amino-2'-keto-6-methyl-1'-propyl-spiro[4a,5,6,7-...)
Show SMILES CCCN1C(=O)C2(C3CC(C)CC=C3C(C#N)(C#N)C(=N)C2C#N)c2ccccc12 |c:12|
Show InChI InChI=1S/C24H23N5O/c1-3-10-29-20-7-5-4-6-17(20)24(22(29)30)18-11-15(2)8-9-16(18)23(13-26,14-27)21(28)19(24)12-25/h4-7,9,15,18-19,28H,3,8,10-11H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.29E+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