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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 478.5
BDBM67754
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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))
BDBM67754
PNG
(2,4-diketo-3-[6-keto-6-(4-phenylpiperazino)hexyl]-...)
Show SMILES COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)N1CCN(CC1)c1ccccc1)c2=O
Show InChI InChI=1S/C26H30N4O5/c1-35-25(33)19-11-12-21-22(18-19)27-26(34)30(24(21)32)13-7-3-6-10-23(31)29-16-14-28(15-17-29)20-8-4-2-5-9-20/h2,4-5,8-9,11-12,18H,3,6-7,10,13-17H2,1H3,(H,27,34)
PDB

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UniProtKB/SwissProt

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PCBioAssay
n/an/a 5.58E+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)
BDBM67754
PNG
(2,4-diketo-3-[6-keto-6-(4-phenylpiperazino)hexyl]-...)
Show SMILES COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)N1CCN(CC1)c1ccccc1)c2=O
Show InChI InChI=1S/C26H30N4O5/c1-35-25(33)19-11-12-21-22(18-19)27-26(34)30(24(21)32)13-7-3-6-10-23(31)29-16-14-28(15-17-29)20-8-4-2-5-9-20/h2,4-5,8-9,11-12,18H,3,6-7,10,13-17H2,1H3,(H,27,34)
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PC cid
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UniChem

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PCBioAssay
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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67754
PNG
(2,4-diketo-3-[6-keto-6-(4-phenylpiperazino)hexyl]-...)
Show SMILES COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)N1CCN(CC1)c1ccccc1)c2=O
Show InChI InChI=1S/C26H30N4O5/c1-35-25(33)19-11-12-21-22(18-19)27-26(34)30(24(21)32)13-7-3-6-10-23(31)29-16-14-28(15-17-29)20-8-4-2-5-9-20/h2,4-5,8-9,11-12,18H,3,6-7,10,13-17H2,1H3,(H,27,34)
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PCBioAssay
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
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM67754
PNG
(2,4-diketo-3-[6-keto-6-(4-phenylpiperazino)hexyl]-...)
Show SMILES COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)N1CCN(CC1)c1ccccc1)c2=O
Show InChI InChI=1S/C26H30N4O5/c1-35-25(33)19-11-12-21-22(18-19)27-26(34)30(24(21)32)13-7-3-6-10-23(31)29-16-14-28(15-17-29)20-8-4-2-5-9-20/h2,4-5,8-9,11-12,18H,3,6-7,10,13-17H2,1H3,(H,27,34)
PDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a 1.76E+4n/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, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q22N50RJ
More data for this
Ligand-Target Pair