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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 321.4
BDBM68198

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
Mitochondrial import inner membrane translocase subunit TIM23


(Saccharomyces cerevisiae S288c)
BDBM68198
PNG
((3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(3-furyl)-3a,6,...)
Show SMILES CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1 |c:4|
Show InChI InChI=1S/C21H23NO2/c1-2-16-9-6-10-18-19(16)21(23)22(13-15-7-4-3-5-8-15)20(18)17-11-12-24-14-17/h3-8,10-12,14,16,18-20H,2,9,13H2,1H3/t16-,18+,19+,20+/m1/s1
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UniProtKB/SwissProt

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PC sid
UniChem
PCBioAssay
n/an/a 7.42E+3n/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, San Diego, CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q26D5RGW
More data for this
Ligand-Target Pair
Mitochondrial import inner membrane translocase subunit TIM10


(Saccharomyces cerevisiae S288c)
BDBM68198
PNG
((3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(3-furyl)-3a,6,...)
Show SMILES CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1 |c:4|
Show InChI InChI=1S/C21H23NO2/c1-2-16-9-6-10-18-19(16)21(23)22(13-15-7-4-3-5-8-15)20(18)17-11-12-24-14-17/h3-8,10-12,14,16,18-20H,2,9,13H2,1H3/t16-,18+,19+,20+/m1/s1
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MMDB

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B.MOAD
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UniChem
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n/an/a 7.61E+3n/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, San Diego, CA...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2F18X6W
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM68198
PNG
((3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(3-furyl)-3a,6,...)
Show SMILES CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1 |c:4|
Show InChI InChI=1S/C21H23NO2/c1-2-16-9-6-10-18-19(16)21(23)22(13-15-7-4-3-5-8-15)20(18)17-11-12-24-14-17/h3-8,10-12,14,16,18-20H,2,9,13H2,1H3/t16-,18+,19+,20+/m1/s1
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antibodypedia
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UniChem
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/Q2NK3CGB
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68198
PNG
((3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(3-furyl)-3a,6,...)
Show SMILES CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1 |c:4|
Show InChI InChI=1S/C21H23NO2/c1-2-16-9-6-10-18-19(16)21(23)22(13-15-7-4-3-5-8-15)20(18)17-11-12-24-14-17/h3-8,10-12,14,16,18-20H,2,9,13H2,1H3/t16-,18+,19+,20+/m1/s1
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GoogleScholar
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PC cid
PC sid
UniChem
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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68198
PNG
((3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-(3-furyl)-3a,6,...)
Show SMILES CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1 |c:4|
Show InChI InChI=1S/C21H23NO2/c1-2-16-9-6-10-18-19(16)21(23)22(13-15-7-4-3-5-8-15)20(18)17-11-12-24-14-17/h3-8,10-12,14,16,18-20H,2,9,13H2,1H3/t16-,18+,19+,20+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
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