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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 341.3
BDBM45041
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM45041
PNG
(3-(2-naphthalenyl)-N-(2-pyridinylmethylideneamino)...)
Show SMILES O=C(NN=Cc1ccccn1)c1cc(n[nH]1)-c1ccc2ccccc2c1 |w:3.2|
Show InChI InChI=1S/C20H15N5O/c26-20(25-22-13-17-7-3-4-10-21-17)19-12-18(23-24-19)16-9-8-14-5-1-2-6-15(14)11-16/h1-13H,(H,23,24)(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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n/an/a 680n/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)
BDBM45041
PNG
(3-(2-naphthalenyl)-N-(2-pyridinylmethylideneamino)...)
Show SMILES O=C(NN=Cc1ccccn1)c1cc(n[nH]1)-c1ccc2ccccc2c1 |w:3.2|
Show InChI InChI=1S/C20H15N5O/c26-20(25-22-13-17-7-3-4-10-21-17)19-12-18(23-24-19)16-9-8-14-5-1-2-6-15(14)11-16/h1-13H,(H,23,24)(H,25,26)
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UniProtKB/SwissProt

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n/an/a 5.31E+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)
BDBM45041
PNG
(3-(2-naphthalenyl)-N-(2-pyridinylmethylideneamino)...)
Show SMILES O=C(NN=Cc1ccccn1)c1cc(n[nH]1)-c1ccc2ccccc2c1 |w:3.2|
Show InChI InChI=1S/C20H15N5O/c26-20(25-22-13-17-7-3-4-10-21-17)19-12-18(23-24-19)16-9-8-14-5-1-2-6-15(14)11-16/h1-13H,(H,23,24)(H,25,26)
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UniProtKB/SwissProt

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n/an/a 5.31E+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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM45041
PNG
(3-(2-naphthalenyl)-N-(2-pyridinylmethylideneamino)...)
Show SMILES O=C(NN=Cc1ccccn1)c1cc(n[nH]1)-c1ccc2ccccc2c1 |w:3.2|
Show InChI InChI=1S/C20H15N5O/c26-20(25-22-13-17-7-3-4-10-21-17)19-12-18(23-24-19)16-9-8-14-5-1-2-6-15(14)11-16/h1-13H,(H,23,24)(H,25,26)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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n/an/a 6.53E+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) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2QN656Q
More data for this
Ligand-Target Pair
26S proteasome non-ATPase regulatory subunit 14


(Homo sapiens (Human))
BDBM45041
PNG
(3-(2-naphthalenyl)-N-(2-pyridinylmethylideneamino)...)
Show SMILES O=C(NN=Cc1ccccn1)c1cc(n[nH]1)-c1ccc2ccccc2c1 |w:3.2|
Show InChI InChI=1S/C20H15N5O/c26-20(25-22-13-17-7-3-4-10-21-17)19-12-18(23-24-19)16-9-8-14-5-1-2-6-15(14)11-16/h1-13H,(H,23,24)(H,25,26)
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UniProtKB/SwissProt

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n/an/a 1.30E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM45041
PNG
(3-(2-naphthalenyl)-N-(2-pyridinylmethylideneamino)...)
Show SMILES O=C(NN=Cc1ccccn1)c1cc(n[nH]1)-c1ccc2ccccc2c1 |w:3.2|
Show InChI InChI=1S/C20H15N5O/c26-20(25-22-13-17-7-3-4-10-21-17)19-12-18(23-24-19)16-9-8-14-5-1-2-6-15(14)11-16/h1-13H,(H,23,24)(H,25,26)
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UniProtKB/SwissProt

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n/an/a 2.87E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
Trans-activator protein BZLF1


(Human herpesvirus 4)
BDBM45041
PNG
(3-(2-naphthalenyl)-N-(2-pyridinylmethylideneamino)...)
Show SMILES O=C(NN=Cc1ccccn1)c1cc(n[nH]1)-c1ccc2ccccc2c1 |w:3.2|
Show InChI InChI=1S/C20H15N5O/c26-20(25-22-13-17-7-3-4-10-21-17)19-12-18(23-24-19)16-9-8-14-5-1-2-6-15(14)11-16/h1-13H,(H,23,24)(H,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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n/an/a>6.70E+4n/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) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2BC3X0T
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45041
PNG
(3-(2-naphthalenyl)-N-(2-pyridinylmethylideneamino)...)
Show SMILES O=C(NN=Cc1ccccn1)c1cc(n[nH]1)-c1ccc2ccccc2c1 |w:3.2|
Show InChI InChI=1S/C20H15N5O/c26-20(25-22-13-17-7-3-4-10-21-17)19-12-18(23-24-19)16-9-8-14-5-1-2-6-15(14)11-16/h1-13H,(H,23,24)(H,25,26)
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n/an/an/an/a 4.04E+3n/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 C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair