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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 516.4
BDBM57282
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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)
BDBM57282
PNG
(MLS000539132 | N-[1-(2,6-dichlorobenzyl)-3,5-dimet...)
Show SMILES Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C28H23Cl2N5O/c1-18-26(19(2)34(32-18)16-22-24(29)14-9-15-25(22)30)31-28(36)23-17-35(21-12-7-4-8-13-21)33-27(23)20-10-5-3-6-11-20/h3-15,17H,16H2,1-2H3,(H,31,36)
KEGG

UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 4.90E+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)
BDBM57282
PNG
(MLS000539132 | N-[1-(2,6-dichlorobenzyl)-3,5-dimet...)
Show SMILES Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C28H23Cl2N5O/c1-18-26(19(2)34(32-18)16-22-24(29)14-9-15-25(22)30)31-28(36)23-17-35(21-12-7-4-8-13-21)33-27(23)20-10-5-3-6-11-20/h3-15,17H,16H2,1-2H3,(H,31,36)
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UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 4.90E+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))
BDBM57282
PNG
(MLS000539132 | N-[1-(2,6-dichlorobenzyl)-3,5-dimet...)
Show SMILES Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C28H23Cl2N5O/c1-18-26(19(2)34(32-18)16-22-24(29)14-9-15-25(22)30)31-28(36)23-17-35(21-12-7-4-8-13-21)33-27(23)20-10-5-3-6-11-20/h3-15,17H,16H2,1-2H3,(H,31,36)
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
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM57282
PNG
(MLS000539132 | N-[1-(2,6-dichlorobenzyl)-3,5-dimet...)
Show SMILES Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C28H23Cl2N5O/c1-18-26(19(2)34(32-18)16-22-24(29)14-9-15-25(22)30)31-28(36)23-17-35(21-12-7-4-8-13-21)33-27(23)20-10-5-3-6-11-20/h3-15,17H,16H2,1-2H3,(H,31,36)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
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UniChem

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PCBioAssay
n/an/an/an/a 1.51E+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
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM57282
PNG
(MLS000539132 | N-[1-(2,6-dichlorobenzyl)-3,5-dimet...)
Show SMILES Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C28H23Cl2N5O/c1-18-26(19(2)34(32-18)16-22-24(29)14-9-15-25(22)30)31-28(36)23-17-35(21-12-7-4-8-13-21)33-27(23)20-10-5-3-6-11-20/h3-15,17H,16H2,1-2H3,(H,31,36)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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UniChem

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PCBioAssay
n/an/an/an/a 1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair