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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 462.5
BDBM50019293

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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50019293
PNG
(1-(1-{3-[Bis-(4-fluoro-phenyl)-amino]-propyl}-pipe...)
Show SMILES Fc1ccc(cc1)N(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H28F2N4O/c28-20-6-10-22(11-7-20)32(23-12-8-21(29)9-13-23)17-3-16-31-18-14-24(15-19-31)33-26-5-2-1-4-25(26)30-27(33)34/h1-2,4-13,24H,3,14-19H2,(H,30,34)
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42n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]Astemizole from hERG expressed in HEK293 cells at 10 uM


Bioorg Med Chem Lett 16: 5303-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.093
BindingDB Entry DOI: 10.7270/Q2RV0NBD
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM50019293
PNG
(1-(1-{3-[Bis-(4-fluoro-phenyl)-amino]-propyl}-pipe...)
Show SMILES Fc1ccc(cc1)N(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H28F2N4O/c28-20-6-10-22(11-7-20)32(23-12-8-21(29)9-13-23)17-3-16-31-18-14-24(15-19-31)33-26-5-2-1-4-25(26)30-27(33)34/h1-2,4-13,24H,3,14-19H2,(H,30,34)
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n/an/a 160n/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
Sodium channel protein type 2 subunit alpha


(Rattus norvegicus)
BDBM50019293
PNG
(1-(1-{3-[Bis-(4-fluoro-phenyl)-amino]-propyl}-pipe...)
Show SMILES Fc1ccc(cc1)N(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H28F2N4O/c28-20-6-10-22(11-7-20)32(23-12-8-21(29)9-13-23)17-3-16-31-18-14-24(15-19-31)33-26-5-2-1-4-25(26)30-27(33)34/h1-2,4-13,24H,3,14-19H2,(H,30,34)
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n/an/a 340n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells


J Med Chem 39: 1514-20 (1996)


Article DOI: 10.1021/jm950467y
BindingDB Entry DOI: 10.7270/Q2JS9PJC
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM50019293
PNG
(1-(1-{3-[Bis-(4-fluoro-phenyl)-amino]-propyl}-pipe...)
Show SMILES Fc1ccc(cc1)N(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H28F2N4O/c28-20-6-10-22(11-7-20)32(23-12-8-21(29)9-13-23)17-3-16-31-18-14-24(15-19-31)33-26-5-2-1-4-25(26)30-27(33)34/h1-2,4-13,24H,3,14-19H2,(H,30,34)
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM50019293
PNG
(1-(1-{3-[Bis-(4-fluoro-phenyl)-amino]-propyl}-pipe...)
Show SMILES Fc1ccc(cc1)N(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H28F2N4O/c28-20-6-10-22(11-7-20)32(23-12-8-21(29)9-13-23)17-3-16-31-18-14-24(15-19-31)33-26-5-2-1-4-25(26)30-27(33)34/h1-2,4-13,24H,3,14-19H2,(H,30,34)
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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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50019293
PNG
(1-(1-{3-[Bis-(4-fluoro-phenyl)-amino]-propyl}-pipe...)
Show SMILES Fc1ccc(cc1)N(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H28F2N4O/c28-20-6-10-22(11-7-20)32(23-12-8-21(29)9-13-23)17-3-16-31-18-14-24(15-19-31)33-26-5-2-1-4-25(26)30-27(33)34/h1-2,4-13,24H,3,14-19H2,(H,30,34)
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n/an/an/a 29n/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of dopamine D2 receptor


Bioorg Med Chem 18: 5938-44 (2010)


Article DOI: 10.1016/j.bmc.2010.06.082
BindingDB Entry DOI: 10.7270/Q2ZS2WQ5
More data for this
Ligand-Target Pair