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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
BDBM43465
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 11 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)
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 1.44E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 1.44E+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
Type-1 angiotensin II receptor


(Homo sapiens (Human))
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 2.35E+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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 3.15E+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
Apelin receptor


(Homo sapiens (Human))
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 3.98E+3n/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
Toll-like receptor 9


(Homo sapiens (Human))
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 4.47E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
PDB
MMDB

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UniProtKB/TrEMBL

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n/an/a 7.83E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 9.97E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2FT8JMN
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
PDB
MMDB

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n/an/an/an/a 460n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2KW5DG0
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
PDB
MMDB

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n/an/an/an/a 620n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21J984Z
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
PDB
MMDB

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n/an/an/an/a 890n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2G73C3D
More data for this
Ligand-Target Pair