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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 489.3
BDBM68176
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM68176
PNG
((4-Pentafluorophenyloxy-phenyl)-carbamic acid 1,2,...)
Show SMILES Fc1c(F)c(F)c(Oc2ccc(NC(=O)OC3CCN4Cc5ccccc5N=C34)cc2)c(F)c1F |t:28|
Show InChI InChI=1S/C24H16F5N3O3/c25-17-18(26)20(28)22(21(29)19(17)27)34-14-7-5-13(6-8-14)30-24(33)35-16-9-10-32-11-12-3-1-2-4-15(12)31-23(16)32/h1-8,16H,9-11H2,(H,30,33)
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UniProtKB/SwissProt

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UniChem
PCBioAssay
n/an/a 1.02E+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
Perilipin-1


(Homo sapiens (Human))
BDBM68176
PNG
((4-Pentafluorophenyloxy-phenyl)-carbamic acid 1,2,...)
Show SMILES Fc1c(F)c(F)c(Oc2ccc(NC(=O)OC3CCN4Cc5ccccc5N=C34)cc2)c(F)c1F |t:28|
Show InChI InChI=1S/C24H16F5N3O3/c25-17-18(26)20(28)22(21(29)19(17)27)34-14-7-5-13(6-8-14)30-24(33)35-16-9-10-32-11-12-3-1-2-4-15(12)31-23(16)32/h1-8,16H,9-11H2,(H,30,33)
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n/an/a 8.78E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2HT2MS2
More data for this
Ligand-Target Pair
Perilipin-5


(Homo sapiens (Human))
BDBM68176
PNG
((4-Pentafluorophenyloxy-phenyl)-carbamic acid 1,2,...)
Show SMILES Fc1c(F)c(F)c(Oc2ccc(NC(=O)OC3CCN4Cc5ccccc5N=C34)cc2)c(F)c1F |t:28|
Show InChI InChI=1S/C24H16F5N3O3/c25-17-18(26)20(28)22(21(29)19(17)27)34-14-7-5-13(6-8-14)30-24(33)35-16-9-10-32-11-12-3-1-2-4-15(12)31-23(16)32/h1-8,16H,9-11H2,(H,30,33)
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UniChem
PCBioAssay
n/an/a 9.84E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2D21W3H
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68176
PNG
((4-Pentafluorophenyloxy-phenyl)-carbamic acid 1,2,...)
Show SMILES Fc1c(F)c(F)c(Oc2ccc(NC(=O)OC3CCN4Cc5ccccc5N=C34)cc2)c(F)c1F |t:28|
Show InChI InChI=1S/C24H16F5N3O3/c25-17-18(26)20(28)22(21(29)19(17)27)34-14-7-5-13(6-8-14)30-24(33)35-16-9-10-32-11-12-3-1-2-4-15(12)31-23(16)32/h1-8,16H,9-11H2,(H,30,33)
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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)
BDBM68176
PNG
((4-Pentafluorophenyloxy-phenyl)-carbamic acid 1,2,...)
Show SMILES Fc1c(F)c(F)c(Oc2ccc(NC(=O)OC3CCN4Cc5ccccc5N=C34)cc2)c(F)c1F |t:28|
Show InChI InChI=1S/C24H16F5N3O3/c25-17-18(26)20(28)22(21(29)19(17)27)34-14-7-5-13(6-8-14)30-24(33)35-16-9-10-32-11-12-3-1-2-4-15(12)31-23(16)32/h1-8,16H,9-11H2,(H,30,33)
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UniProtKB/SwissProt

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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 (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM68176
PNG
((4-Pentafluorophenyloxy-phenyl)-carbamic acid 1,2,...)
Show SMILES Fc1c(F)c(F)c(Oc2ccc(NC(=O)OC3CCN4Cc5ccccc5N=C34)cc2)c(F)c1F |t:28|
Show InChI InChI=1S/C24H16F5N3O3/c25-17-18(26)20(28)22(21(29)19(17)27)34-14-7-5-13(6-8-14)30-24(33)35-16-9-10-32-11-12-3-1-2-4-15(12)31-23(16)32/h1-8,16H,9-11H2,(H,30,33)
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B.MOAD
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n/an/an/an/a 1.90E+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