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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 480.8
BDBM66333
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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))
BDBM66333
PNG
(2-(1-naphthalenyl)-N-[2,2,2-trichloro-1-[[(4-methy...)
Show SMILES Cc1ccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1
Show InChI InChI=1S/C22H20Cl3N3OS/c1-14-9-11-17(12-10-14)26-21(30)28-20(22(23,24)25)27-19(29)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-12,20H,13H2,1H3,(H,27,29)(H2,26,28,30)
PDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.94E+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)
BDBM66333
PNG
(2-(1-naphthalenyl)-N-[2,2,2-trichloro-1-[[(4-methy...)
Show SMILES Cc1ccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1
Show InChI InChI=1S/C22H20Cl3N3OS/c1-14-9-11-17(12-10-14)26-21(30)28-20(22(23,24)25)27-19(29)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-12,20H,13H2,1H3,(H,27,29)(H2,26,28,30)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.30E+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)
BDBM66333
PNG
(2-(1-naphthalenyl)-N-[2,2,2-trichloro-1-[[(4-methy...)
Show SMILES Cc1ccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1
Show InChI InChI=1S/C22H20Cl3N3OS/c1-14-9-11-17(12-10-14)26-21(30)28-20(22(23,24)25)27-19(29)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-12,20H,13H2,1H3,(H,27,29)(H2,26,28,30)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.30E+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
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM66333
PNG
(2-(1-naphthalenyl)-N-[2,2,2-trichloro-1-[[(4-methy...)
Show SMILES Cc1ccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1
Show InChI InChI=1S/C22H20Cl3N3OS/c1-14-9-11-17(12-10-14)26-21(30)28-20(22(23,24)25)27-19(29)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-12,20H,13H2,1H3,(H,27,29)(H2,26,28,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 2.00E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: apoptosis, BH3 domain, Bcl2-A1, BIM, caspase, cancer Primary Collaborator: Todd Golub, Broad Institute, golub@broadinstitute.org Assay Over...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24J0CKJ
More data for this
Ligand-Target Pair