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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 488.3
BDBM67885
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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))
BDBM67885
PNG
(1-(6-amino-1-benzyl-2,4-diketo-pyrimidin-5-yl)-1-c...)
Show SMILES Nc1c(N(C2CCCC2)C(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C23H23Cl2N5O3/c24-17-11-10-15(12-18(17)25)27-23(33)30(16-8-4-5-9-16)19-20(26)29(22(32)28-21(19)31)13-14-6-2-1-3-7-14/h1-3,6-7,10-12,16H,4-5,8-9,13,26H2,(H,27,33)(H,28,31,32)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 350n/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)
BDBM67885
PNG
(1-(6-amino-1-benzyl-2,4-diketo-pyrimidin-5-yl)-1-c...)
Show SMILES Nc1c(N(C2CCCC2)C(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C23H23Cl2N5O3/c24-17-11-10-15(12-18(17)25)27-23(33)30(16-8-4-5-9-16)19-20(26)29(22(32)28-21(19)31)13-14-6-2-1-3-7-14/h1-3,6-7,10-12,16H,4-5,8-9,13,26H2,(H,27,33)(H,28,31,32)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.17E+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)
BDBM67885
PNG
(1-(6-amino-1-benzyl-2,4-diketo-pyrimidin-5-yl)-1-c...)
Show SMILES Nc1c(N(C2CCCC2)C(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C23H23Cl2N5O3/c24-17-11-10-15(12-18(17)25)27-23(33)30(16-8-4-5-9-16)19-20(26)29(22(32)28-21(19)31)13-14-6-2-1-3-7-14/h1-3,6-7,10-12,16H,4-5,8-9,13,26H2,(H,27,33)(H,28,31,32)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.17E+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