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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 445.7
BDBM34599
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 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
XBP1


(Homo sapiens)
BDBM34599
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccc(Cl)cc2O1
Show InChI InChI=1S/C17H15ClF3N5O4/c18-10-1-2-11-12(7-10)30-17(29-11,16(19,20)21)25-15(27)24-13-8-14(23-9-22-13)26-3-5-28-6-4-26/h1-2,7-9H,3-6H2,(H2,22,23,24,25,27)
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM34599
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccc(Cl)cc2O1
Show InChI InChI=1S/C17H15ClF3N5O4/c18-10-1-2-11-12(7-10)30-17(29-11,16(19,20)21)25-15(27)24-13-8-14(23-9-22-13)26-3-5-28-6-4-26/h1-2,7-9H,3-6H2,(H2,22,23,24,25,27)
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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/Q28C9TQN
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM34599
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccc(Cl)cc2O1
Show InChI InChI=1S/C17H15ClF3N5O4/c18-10-1-2-11-12(7-10)30-17(29-11,16(19,20)21)25-15(27)24-13-8-14(23-9-22-13)26-3-5-28-6-4-26/h1-2,7-9H,3-6H2,(H2,22,23,24,25,27)
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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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM34599
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccc(Cl)cc2O1
Show InChI InChI=1S/C17H15ClF3N5O4/c18-10-1-2-11-12(7-10)30-17(29-11,16(19,20)21)25-15(27)24-13-8-14(23-9-22-13)26-3-5-28-6-4-26/h1-2,7-9H,3-6H2,(H2,22,23,24,25,27)
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n/an/a 1.04E+4n/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 (2009)


BindingDB Entry DOI: 10.7270/Q29S1PG8
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM34599
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccc(Cl)cc2O1
Show InChI InChI=1S/C17H15ClF3N5O4/c18-10-1-2-11-12(7-10)30-17(29-11,16(19,20)21)25-15(27)24-13-8-14(23-9-22-13)26-3-5-28-6-4-26/h1-2,7-9H,3-6H2,(H2,22,23,24,25,27)
PDB
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n/an/a 1.27E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2MS3R5M
More data for this
Ligand-Target Pair
MPI protein


(Homo sapiens)
BDBM34599
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccc(Cl)cc2O1
Show InChI InChI=1S/C17H15ClF3N5O4/c18-10-1-2-11-12(7-10)30-17(29-11,16(19,20)21)25-15(27)24-13-8-14(23-9-22-13)26-3-5-28-6-4-26/h1-2,7-9H,3-6H2,(H2,22,23,24,25,27)
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n/an/a 1.81E+4n/an/an/an/a7.423



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
The purpose of this assay is to identify non-competititve inhibitors of human PMI. This is accomplished by using a G6PD- NADPH-coupled assay. In the ...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2CF9NFM
More data for this
Ligand-Target Pair
RNA polymerase beta subunit (EC 2.7.7.6)


(Escherichia coli)
BDBM34599
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccc(Cl)cc2O1
Show InChI InChI=1S/C17H15ClF3N5O4/c18-10-1-2-11-12(7-10)30-17(29-11,16(19,20)21)25-15(27)24-13-8-14(23-9-22-13)26-3-5-28-6-4-26/h1-2,7-9H,3-6H2,(H2,22,23,24,25,27)
PDB
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UniProtKB/TrEMBL

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n/an/a 2.63E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23N21T1
More data for this
Ligand-Target Pair
leucine aminopeptidase


(Plasmodium falciparum 3D7)
BDBM34599
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccc(Cl)cc2O1
Show InChI InChI=1S/C17H15ClF3N5O4/c18-10-1-2-11-12(7-10)30-17(29-11,16(19,20)21)25-15(27)24-13-8-14(23-9-22-13)26-3-5-28-6-4-26/h1-2,7-9H,3-6H2,(H2,22,23,24,25,27)
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n/an/a 3.24E+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
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM34599
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccc(Cl)cc2O1
Show InChI InChI=1S/C17H15ClF3N5O4/c18-10-1-2-11-12(7-10)30-17(29-11,16(19,20)21)25-15(27)24-13-8-14(23-9-22-13)26-3-5-28-6-4-26/h1-2,7-9H,3-6H2,(H2,22,23,24,25,27)
PDB
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n/an/an/an/a 9.99E+5n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2RV0M49
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM34599
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES FC(F)(F)C1(NC(=O)Nc2cc(ncn2)N2CCOCC2)Oc2ccc(Cl)cc2O1
Show InChI InChI=1S/C17H15ClF3N5O4/c18-10-1-2-11-12(7-10)30-17(29-11,16(19,20)21)25-15(27)24-13-8-14(23-9-22-13)26-3-5-28-6-4-26/h1-2,7-9H,3-6H2,(H2,22,23,24,25,27)
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n/an/an/an/a 1.00E+5n/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 (2009)


BindingDB Entry DOI: 10.7270/Q26Q1VPD
More data for this
Ligand-Target Pair