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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 293.3
BDBM51804

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

Found 5 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))
BDBM51804
PNG
((3Z)-5-(4-ethoxyphenyl)-3-(3-pyridinylmethylidene)...)
Show SMILES CCOc1ccc(cc1)C1=C\C(=C\c2cccnc2)C(=O)O1 |t:10|
Show InChI InChI=1S/C18H15NO3/c1-2-21-16-7-5-14(6-8-16)17-11-15(18(20)22-17)10-13-4-3-9-19-12-13/h3-12H,2H2,1H3/b15-10-
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.42E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM51804
PNG
((3Z)-5-(4-ethoxyphenyl)-3-(3-pyridinylmethylidene)...)
Show SMILES CCOc1ccc(cc1)C1=C\C(=C\c2cccnc2)C(=O)O1 |t:10|
Show InChI InChI=1S/C18H15NO3/c1-2-21-16-7-5-14(6-8-16)17-11-15(18(20)22-17)10-13-4-3-9-19-12-13/h3-12H,2H2,1H3/b15-10-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.10E+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)
BDBM51804
PNG
((3Z)-5-(4-ethoxyphenyl)-3-(3-pyridinylmethylidene)...)
Show SMILES CCOc1ccc(cc1)C1=C\C(=C\c2cccnc2)C(=O)O1 |t:10|
Show InChI InChI=1S/C18H15NO3/c1-2-21-16-7-5-14(6-8-16)17-11-15(18(20)22-17)10-13-4-3-9-19-12-13/h3-12H,2H2,1H3/b15-10-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.10E+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
Mitogen-activated protein kinase kinase kinase kinase 2


(Homo sapiens (Human))
BDBM51804
PNG
((3Z)-5-(4-ethoxyphenyl)-3-(3-pyridinylmethylidene)...)
Show SMILES CCOc1ccc(cc1)C1=C\C(=C\c2cccnc2)C(=O)O1 |t:10|
Show InChI InChI=1S/C18H15NO3/c1-2-21-16-7-5-14(6-8-16)17-11-15(18(20)22-17)10-13-4-3-9-19-12-13/h3-12H,2H2,1H3/b15-10-
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q25Q4THK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 2


(Homo sapiens (Human))
BDBM51804
PNG
((3Z)-5-(4-ethoxyphenyl)-3-(3-pyridinylmethylidene)...)
Show SMILES CCOc1ccc(cc1)C1=C\C(=C\c2cccnc2)C(=O)O1 |t:10|
Show InChI InChI=1S/C18H15NO3/c1-2-21-16-7-5-14(6-8-16)17-11-15(18(20)22-17)10-13-4-3-9-19-12-13/h3-12H,2H2,1H3/b15-10-
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q21Z42TP
More data for this
Ligand-Target Pair