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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 277.6
BDBM68128
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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))
BDBM68128
PNG
(1-chloranyl-7,8-bis(fluoranyl)-3-methyl-pyrido[1,2...)
Show SMILES Cc1cc(Cl)n2c(nc3cc(F)c(F)cc23)c1C#N
Show InChI InChI=1S/C13H6ClF2N3/c1-6-2-12(14)19-11-4-9(16)8(15)3-10(11)18-13(19)7(6)5-17/h2-4H,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.67E+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)
BDBM68128
PNG
(1-chloranyl-7,8-bis(fluoranyl)-3-methyl-pyrido[1,2...)
Show SMILES Cc1cc(Cl)n2c(nc3cc(F)c(F)cc23)c1C#N
Show InChI InChI=1S/C13H6ClF2N3/c1-6-2-12(14)19-11-4-9(16)8(15)3-10(11)18-13(19)7(6)5-17/h2-4H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

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)
BDBM68128
PNG
(1-chloranyl-7,8-bis(fluoranyl)-3-methyl-pyrido[1,2...)
Show SMILES Cc1cc(Cl)n2c(nc3cc(F)c(F)cc23)c1C#N
Show InChI InChI=1S/C13H6ClF2N3/c1-6-2-12(14)19-11-4-9(16)8(15)3-10(11)18-13(19)7(6)5-17/h2-4H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

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
Heat shock factor protein 1


(Mus musculus)
BDBM68128
PNG
(1-chloranyl-7,8-bis(fluoranyl)-3-methyl-pyrido[1,2...)
Show SMILES Cc1cc(Cl)n2c(nc3cc(F)c(F)cc23)c1C#N
Show InChI InChI=1S/C13H6ClF2N3/c1-6-2-12(14)19-11-4-9(16)8(15)3-10(11)18-13(19)7(6)5-17/h2-4H,1H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.36E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2P55KXK
More data for this
Ligand-Target Pair
Orotidine 5'-phosphate decarboxylase


(Aspergillus niger)
BDBM68128
PNG
(1-chloranyl-7,8-bis(fluoranyl)-3-methyl-pyrido[1,2...)
Show SMILES Cc1cc(Cl)n2c(nc3cc(F)c(F)cc23)c1C#N
Show InChI InChI=1S/C13H6ClF2N3/c1-6-2-12(14)19-11-4-9(16)8(15)3-10(11)18-13(19)7(6)5-17/h2-4H,1H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a>5.96E+4n/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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair