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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 358.3
BDBM37451
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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))
BDBM37451
PNG
(6,8-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-pyridi...)
Show SMILES Cc1cc(NC(=O)c2cc(nc3c(C)cc(C)cc23)-c2ccccn2)no1
Show InChI InChI=1S/C21H18N4O2/c1-12-8-13(2)20-15(9-12)16(21(26)24-19-10-14(3)27-25-19)11-18(23-20)17-6-4-5-7-22-17/h4-11H,1-3H3,(H,24,25,26)
PDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 2.72E+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)
BDBM37451
PNG
(6,8-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-pyridi...)
Show SMILES Cc1cc(NC(=O)c2cc(nc3c(C)cc(C)cc23)-c2ccccn2)no1
Show InChI InChI=1S/C21H18N4O2/c1-12-8-13(2)20-15(9-12)16(21(26)24-19-10-14(3)27-25-19)11-18(23-20)17-6-4-5-7-22-17/h4-11H,1-3H3,(H,24,25,26)
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 4.37E+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)
BDBM37451
PNG
(6,8-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-pyridi...)
Show SMILES Cc1cc(NC(=O)c2cc(nc3c(C)cc(C)cc23)-c2ccccn2)no1
Show InChI InChI=1S/C21H18N4O2/c1-12-8-13(2)20-15(9-12)16(21(26)24-19-10-14(3)27-25-19)11-18(23-20)17-6-4-5-7-22-17/h4-11H,1-3H3,(H,24,25,26)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 4.37E+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
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM37451
PNG
(6,8-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-pyridi...)
Show SMILES Cc1cc(NC(=O)c2cc(nc3c(C)cc(C)cc23)-c2ccccn2)no1
Show InChI InChI=1S/C21H18N4O2/c1-12-8-13(2)20-15(9-12)16(21(26)24-19-10-14(3)27-25-19)11-18(23-20)17-6-4-5-7-22-17/h4-11H,1-3H3,(H,24,25,26)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a>5.53E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2XD102D
More data for this
Ligand-Target Pair