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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 537.6
BDBM44474
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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
Glycoprotein 42


(Human herpesvirus 4 type 2)
BDBM44474
PNG
(MLS000555438 | N-[4-(10-Methyl-8,11-diphenyl-8,11-...)
Show SMILES CC(=O)Nc1ccc(NC2=Nc3ccccc3N3C(c4c(C)nn(c4N=C23)-c2ccccc2)c2ccccc2)cc1 |t:9,27|
Show InChI InChI=1S/C33H27N7O/c1-21-29-30(23-11-5-3-6-12-23)39-28-16-10-9-15-27(28)36-31(35-25-19-17-24(18-20-25)34-22(2)41)33(39)37-32(29)40(38-21)26-13-7-4-8-14-26/h3-20,30H,1-2H3,(H,34,41)(H,35,36)
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MMDB

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UniProtKB/SwissProt

B.MOAD
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UniChem

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PCBioAssay
n/an/a 3.24E+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: Theodore Jardetzky; Northw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2057DCW
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM44474
PNG
(MLS000555438 | N-[4-(10-Methyl-8,11-diphenyl-8,11-...)
Show SMILES CC(=O)Nc1ccc(NC2=Nc3ccccc3N3C(c4c(C)nn(c4N=C23)-c2ccccc2)c2ccccc2)cc1 |t:9,27|
Show InChI InChI=1S/C33H27N7O/c1-21-29-30(23-11-5-3-6-12-23)39-28-16-10-9-15-27(28)36-31(35-25-19-17-24(18-20-25)34-22(2)41)33(39)37-32(29)40(38-21)26-13-7-4-8-14-26/h3-20,30H,1-2H3,(H,34,41)(H,35,36)
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n/an/a 4.28E+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)
BDBM44474
PNG
(MLS000555438 | N-[4-(10-Methyl-8,11-diphenyl-8,11-...)
Show SMILES CC(=O)Nc1ccc(NC2=Nc3ccccc3N3C(c4c(C)nn(c4N=C23)-c2ccccc2)c2ccccc2)cc1 |t:9,27|
Show InChI InChI=1S/C33H27N7O/c1-21-29-30(23-11-5-3-6-12-23)39-28-16-10-9-15-27(28)36-31(35-25-19-17-24(18-20-25)34-22(2)41)33(39)37-32(29)40(38-21)26-13-7-4-8-14-26/h3-20,30H,1-2H3,(H,34,41)(H,35,36)
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n/an/a 4.28E+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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM44474
PNG
(MLS000555438 | N-[4-(10-Methyl-8,11-diphenyl-8,11-...)
Show SMILES CC(=O)Nc1ccc(NC2=Nc3ccccc3N3C(c4c(C)nn(c4N=C23)-c2ccccc2)c2ccccc2)cc1 |t:9,27|
Show InChI InChI=1S/C33H27N7O/c1-21-29-30(23-11-5-3-6-12-23)39-28-16-10-9-15-27(28)36-31(35-25-19-17-24(18-20-25)34-22(2)41)33(39)37-32(29)40(38-21)26-13-7-4-8-14-26/h3-20,30H,1-2H3,(H,34,41)(H,35,36)
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antibodypedia
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n/an/a 5.41E+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
Ephrin type-A receptor 4


(Mus musculus)
BDBM44474
PNG
(MLS000555438 | N-[4-(10-Methyl-8,11-diphenyl-8,11-...)
Show SMILES CC(=O)Nc1ccc(NC2=Nc3ccccc3N3C(c4c(C)nn(c4N=C23)-c2ccccc2)c2ccccc2)cc1 |t:9,27|
Show InChI InChI=1S/C33H27N7O/c1-21-29-30(23-11-5-3-6-12-23)39-28-16-10-9-15-27(28)36-31(35-25-19-17-24(18-20-25)34-22(2)41)33(39)37-32(29)40(38-21)26-13-7-4-8-14-26/h3-20,30H,1-2H3,(H,34,41)(H,35,36)
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n/an/a 1.66E+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-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2P55KW4
More data for this
Ligand-Target Pair
Ephrin type-A receptor 4


(Mus musculus)
BDBM44474
PNG
(MLS000555438 | N-[4-(10-Methyl-8,11-diphenyl-8,11-...)
Show SMILES CC(=O)Nc1ccc(NC2=Nc3ccccc3N3C(c4c(C)nn(c4N=C23)-c2ccccc2)c2ccccc2)cc1 |t:9,27|
Show InChI InChI=1S/C33H27N7O/c1-21-29-30(23-11-5-3-6-12-23)39-28-16-10-9-15-27(28)36-31(35-25-19-17-24(18-20-25)34-22(2)41)33(39)37-32(29)40(38-21)26-13-7-4-8-14-26/h3-20,30H,1-2H3,(H,34,41)(H,35,36)
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n/an/a>5.00E+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 (2008)


BindingDB Entry DOI: 10.7270/Q2JD4V5T
More data for this
Ligand-Target Pair