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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 363.4
BDBM34320
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 7 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
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM34320
PNG
(MLS000098038 | SMR000065677 | cid_2998049)
Show SMILES CCCCC(CC)Cn1c2nc(C)oc(=N)c2c2nc3ccccc3nc12
Show InChI InChI=1S/C21H25N5O/c1-4-6-9-14(5-2)12-26-20-17(19(22)27-13(3)23-20)18-21(26)25-16-11-8-7-10-15(16)24-18/h7-8,10-11,14,22H,4-6,9,12H2,1-3H3/b22-19-
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.33E+3n/an/an/an/a8.023



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
A fluorescence resonance energy transfer assay is developed in 96-well and 384-well microplate formats with robotic manipulation to enable high-throu...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2H70D5W
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM34320
PNG
(MLS000098038 | SMR000065677 | cid_2998049)
Show SMILES CCCCC(CC)Cn1c2nc(C)oc(=N)c2c2nc3ccccc3nc12
Show InChI InChI=1S/C21H25N5O/c1-4-6-9-14(5-2)12-26-20-17(19(22)27-13(3)23-20)18-21(26)25-16-11-8-7-10-15(16)24-18/h7-8,10-11,14,22H,4-6,9,12H2,1-3H3/b22-19-
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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UniChem
PCBioAssay
n/an/a 5.37E+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)
BDBM34320
PNG
(MLS000098038 | SMR000065677 | cid_2998049)
Show SMILES CCCCC(CC)Cn1c2nc(C)oc(=N)c2c2nc3ccccc3nc12
Show InChI InChI=1S/C21H25N5O/c1-4-6-9-14(5-2)12-26-20-17(19(22)27-13(3)23-20)18-21(26)25-16-11-8-7-10-15(16)24-18/h7-8,10-11,14,22H,4-6,9,12H2,1-3H3/b22-19-
KEGG

UniProtKB/SwissProt

GoogleScholar
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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)
BDBM34320
PNG
(MLS000098038 | SMR000065677 | cid_2998049)
Show SMILES CCCCC(CC)Cn1c2nc(C)oc(=N)c2c2nc3ccccc3nc12
Show InChI InChI=1S/C21H25N5O/c1-4-6-9-14(5-2)12-26-20-17(19(22)27-13(3)23-20)18-21(26)25-16-11-8-7-10-15(16)24-18/h7-8,10-11,14,22H,4-6,9,12H2,1-3H3/b22-19-
KEGG

UniProtKB/SwissProt

GoogleScholar
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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
Nuclear receptor coactivator 2


(Homo sapiens (Human))
BDBM34320
PNG
(MLS000098038 | SMR000065677 | cid_2998049)
Show SMILES CCCCC(CC)Cn1c2nc(C)oc(=N)c2c2nc3ccccc3nc12
Show InChI InChI=1S/C21H25N5O/c1-4-6-9-14(5-2)12-26-20-17(19(22)27-13(3)23-20)18-21(26)25-16-11-8-7-10-15(16)24-18/h7-8,10-11,14,22H,4-6,9,12H2,1-3H3/b22-19-
PDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>7.94E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2QZ28CS
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 3


(Homo sapiens (Human))
BDBM34320
PNG
(MLS000098038 | SMR000065677 | cid_2998049)
Show SMILES CCCCC(CC)Cn1c2nc(C)oc(=N)c2c2nc3ccccc3nc12
Show InChI InChI=1S/C21H25N5O/c1-4-6-9-14(5-2)12-26-20-17(19(22)27-13(3)23-20)18-21(26)25-16-11-8-7-10-15(16)24-18/h7-8,10-11,14,22H,4-6,9,12H2,1-3H3/b22-19-
PDB

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UniProtKB/SwissProt

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UniChem
PCBioAssay
n/an/an/an/a 8.43E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center http://molscreen.florida.scripps.edu/ Center Affiliation: The ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2707ZV7
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens (Human))
BDBM34320
PNG
(MLS000098038 | SMR000065677 | cid_2998049)
Show SMILES CCCCC(CC)Cn1c2nc(C)oc(=N)c2c2nc3ccccc3nc12
Show InChI InChI=1S/C21H25N5O/c1-4-6-9-14(5-2)12-26-20-17(19(22)27-13(3)23-20)18-21(26)25-16-11-8-7-10-15(16)24-18/h7-8,10-11,14,22H,4-6,9,12H2,1-3H3/b22-19-
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>7.94E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2FT8JGV
More data for this
Ligand-Target Pair