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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 325.2
BDBM33759
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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))
BDBM33759
PNG
(4-Hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic...)
Show SMILES Oc1c(C(=O)NN=Cc2cccc(F)c2)c(=O)[nH]c2ccccc12 |w:6.5|
Show InChI InChI=1S/C17H12FN3O3/c18-11-5-3-4-10(8-11)9-19-21-17(24)14-15(22)12-6-1-2-7-13(12)20-16(14)23/h1-9H,(H,21,24)(H2,20,22,23)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 5.43E+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)
BDBM33759
PNG
(4-Hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic...)
Show SMILES Oc1c(C(=O)NN=Cc2cccc(F)c2)c(=O)[nH]c2ccccc12 |w:6.5|
Show InChI InChI=1S/C17H12FN3O3/c18-11-5-3-4-10(8-11)9-19-21-17(24)14-15(22)12-6-1-2-7-13(12)20-16(14)23/h1-9H,(H,21,24)(H2,20,22,23)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.88E+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/Q28C9TQN
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM33759
PNG
(4-Hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic...)
Show SMILES Oc1c(C(=O)NN=Cc2cccc(F)c2)c(=O)[nH]c2ccccc12 |w:6.5|
Show InChI InChI=1S/C17H12FN3O3/c18-11-5-3-4-10(8-11)9-19-21-17(24)14-15(22)12-6-1-2-7-13(12)20-16(14)23/h1-9H,(H,21,24)(H2,20,22,23)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.88E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33759
PNG
(4-Hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic...)
Show SMILES Oc1c(C(=O)NN=Cc2cccc(F)c2)c(=O)[nH]c2ccccc12 |w:6.5|
Show InChI InChI=1S/C17H12FN3O3/c18-11-5-3-4-10(8-11)9-19-21-17(24)14-15(22)12-6-1-2-7-13(12)20-16(14)23/h1-9H,(H,21,24)(H2,20,22,23)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a>5.00E+4n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair