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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 486.2
BDBM59872
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 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)
BDBM59872
PNG
(2-[2-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzod...)
Show SMILES CCOC(=O)Cc1csc(NC(=O)NC2(Oc3cc(Cl)c(Cl)cc3O2)C(F)(F)F)n1
Show InChI InChI=1S/C16H12Cl2F3N3O5S/c1-2-27-12(25)3-7-6-30-14(22-7)23-13(26)24-16(15(19,20)21)28-10-4-8(17)9(18)5-11(10)29-16/h4-6H,2-3H2,1H3,(H2,22,23,24,26)
KEGG

UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 4.13E+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)
BDBM59872
PNG
(2-[2-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzod...)
Show SMILES CCOC(=O)Cc1csc(NC(=O)NC2(Oc3cc(Cl)c(Cl)cc3O2)C(F)(F)F)n1
Show InChI InChI=1S/C16H12Cl2F3N3O5S/c1-2-27-12(25)3-7-6-30-14(22-7)23-13(26)24-16(15(19,20)21)28-10-4-8(17)9(18)5-11(10)29-16/h4-6H,2-3H2,1H3,(H2,22,23,24,26)
KEGG

UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 4.13E+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))
BDBM59872
PNG
(2-[2-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzod...)
Show SMILES CCOC(=O)Cc1csc(NC(=O)NC2(Oc3cc(Cl)c(Cl)cc3O2)C(F)(F)F)n1
Show InChI InChI=1S/C16H12Cl2F3N3O5S/c1-2-27-12(25)3-7-6-30-14(22-7)23-13(26)24-16(15(19,20)21)28-10-4-8(17)9(18)5-11(10)29-16/h4-6H,2-3H2,1H3,(H2,22,23,24,26)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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UniChem

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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
M17 leucyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM59872
PNG
(2-[2-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzod...)
Show SMILES CCOC(=O)Cc1csc(NC(=O)NC2(Oc3cc(Cl)c(Cl)cc3O2)C(F)(F)F)n1
Show InChI InChI=1S/C16H12Cl2F3N3O5S/c1-2-27-12(25)3-7-6-30-14(22-7)23-13(26)24-16(15(19,20)21)28-10-4-8(17)9(18)5-11(10)29-16/h4-6H,2-3H2,1H3,(H2,22,23,24,26)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
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PCBioAssay
n/an/a 2.77E+4n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q27W69N8
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Mus musculus)
BDBM59872
PNG
(2-[2-[[5,6-dichloro-2-(trifluoromethyl)-1,3-benzod...)
Show SMILES CCOC(=O)Cc1csc(NC(=O)NC2(Oc3cc(Cl)c(Cl)cc3O2)C(F)(F)F)n1
Show InChI InChI=1S/C16H12Cl2F3N3O5S/c1-2-27-12(25)3-7-6-30-14(22-7)23-13(26)24-16(15(19,20)21)28-10-4-8(17)9(18)5-11(10)29-16/h4-6H,2-3H2,1H3,(H2,22,23,24,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a>1.95E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Modified NIH3T3, transformed to express firefly...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MW2FKX
More data for this
Ligand-Target Pair