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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 441.4
BDBM51814
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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))
BDBM51814
PNG
((2-butyltetrazol-5-yl)-[dibutoxyphosphoryl-(4-fluo...)
Show SMILES CCCCOP(=O)(OCCCC)C(Nc1nnn(CCCC)n1)c1ccc(F)cc1
Show InChI InChI=1S/C20H33FN5O3P/c1-4-7-14-26-24-20(23-25-26)22-19(17-10-12-18(21)13-11-17)30(27,28-15-8-5-2)29-16-9-6-3/h10-13,19H,4-9,14-16H2,1-3H3,(H,22,24)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 870n/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)
BDBM51814
PNG
((2-butyltetrazol-5-yl)-[dibutoxyphosphoryl-(4-fluo...)
Show SMILES CCCCOP(=O)(OCCCC)C(Nc1nnn(CCCC)n1)c1ccc(F)cc1
Show InChI InChI=1S/C20H33FN5O3P/c1-4-7-14-26-24-20(23-25-26)22-19(17-10-12-18(21)13-11-17)30(27,28-15-8-5-2)29-16-9-6-3/h10-13,19H,4-9,14-16H2,1-3H3,(H,22,24)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.13E+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)
BDBM51814
PNG
((2-butyltetrazol-5-yl)-[dibutoxyphosphoryl-(4-fluo...)
Show SMILES CCCCOP(=O)(OCCCC)C(Nc1nnn(CCCC)n1)c1ccc(F)cc1
Show InChI InChI=1S/C20H33FN5O3P/c1-4-7-14-26-24-20(23-25-26)22-19(17-10-12-18(21)13-11-17)30(27,28-15-8-5-2)29-16-9-6-3/h10-13,19H,4-9,14-16H2,1-3H3,(H,22,24)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.13E+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))
BDBM51814
PNG
((2-butyltetrazol-5-yl)-[dibutoxyphosphoryl-(4-fluo...)
Show SMILES CCCCOP(=O)(OCCCC)C(Nc1nnn(CCCC)n1)c1ccc(F)cc1
Show InChI InChI=1S/C20H33FN5O3P/c1-4-7-14-26-24-20(23-25-26)22-19(17-10-12-18(21)13-11-17)30(27,28-15-8-5-2)29-16-9-6-3/h10-13,19H,4-9,14-16H2,1-3H3,(H,22,24)
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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PC cid
PC sid
UniChem

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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))
BDBM51814
PNG
((2-butyltetrazol-5-yl)-[dibutoxyphosphoryl-(4-fluo...)
Show SMILES CCCCOP(=O)(OCCCC)C(Nc1nnn(CCCC)n1)c1ccc(F)cc1
Show InChI InChI=1S/C20H33FN5O3P/c1-4-7-14-26-24-20(23-25-26)22-19(17-10-12-18(21)13-11-17)30(27,28-15-8-5-2)29-16-9-6-3/h10-13,19H,4-9,14-16H2,1-3H3,(H,22,24)
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

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