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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 419.7
BDBM61541
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 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)
BDBM61541
PNG
((Z)-2,3-bis(chloranyl)-3-[(2-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccccc2Cl)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-11(8-20-13)21-16(22)14(18)15(19)25(23)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,21,22)
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UniProtKB/SwissProt

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PCBioAssay
n/an/a<160n/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)
BDBM61541
PNG
((Z)-2,3-bis(chloranyl)-3-[(2-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccccc2Cl)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-11(8-20-13)21-16(22)14(18)15(19)25(23)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,21,22)
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UniProtKB/SwissProt

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n/an/a<160n/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))
BDBM61541
PNG
((Z)-2,3-bis(chloranyl)-3-[(2-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccccc2Cl)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-11(8-20-13)21-16(22)14(18)15(19)25(23)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,21,22)
PDB

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n/an/a 1.09E+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
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM61541
PNG
((Z)-2,3-bis(chloranyl)-3-[(2-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccccc2Cl)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-11(8-20-13)21-16(22)14(18)15(19)25(23)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 3.25E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2348HSG
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor


(Homo sapiens (Human))
BDBM61541
PNG
((Z)-2,3-bis(chloranyl)-3-[(2-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccccc2Cl)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-11(8-20-13)21-16(22)14(18)15(19)25(23)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,21,22)
PDB

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DrugBank
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n/an/a 4.54E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CJ8BXT
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM61541
PNG
((Z)-2,3-bis(chloranyl)-3-[(2-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccccc2Cl)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-11(8-20-13)21-16(22)14(18)15(19)25(23)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,21,22)
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B.MOAD
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n/an/a 1.03E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford- Sanford-Burnham Medical Research Institute(SBMRI, San...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MK6BBZ
More data for this
Ligand-Target Pair